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Merck
CN

933678

Sigma-Aldrich

Y6(BTPTT-4F)

Synonym(s):

Y6, 2,2′-((2Z,2′Z)-((12,13-Bis(2-ethylhexyl)-3,9-diundecyl-12,13-dihydro-[1,2,5]thiadiazolo[3,4-e]thieno-[2",3":4′,5′]thieno[2′,3′:4,5]pyrrolo[3,2-g]thieno-[2′,3′:4,5]thieno[3,2-b]indole-2,10-diyl)bis(methanylylidene))-bis(5,6-difluoro-3-oxo-2,3-dihydro-1H-indene-2,1-diylidene))dimalononitrile

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About This Item

Empirical Formula (Hill Notation):
C82H86F4N8O2S5
CAS Number:
2304444-49-1
Molecular Weight:
1451.93
MDL number:
MFCD33029273
UNSPSC Code:
32111701
NACRES:
NA.21

Key Documents

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Assay

≥99% (H-NMR)

Quality Level

100

color

black

solubility

chloroform: soluble

λmax

731 nm in chloroform (UV)

Orbital energy

HOMO - 5.65 eV 
LUMO - 4.1 eV 

SMILES string

Fc1cc2c(cc1F)C(=C(C#N)C#N)\C(=C\c3[s]c4c([s]c5c4[n](c6c7[n](c8c([s]c%10c8[s]c(c%10CCCCCCCCCCC)\C=C%11/C(=O)c%12c(cc(c(c%12)F)F)C/%11=C(C#N)C#N)c7c9n[s]nc9c65)CC(CCCC)CC)CC(CCCC)CC)c3CCCCCCCCCCC)\C2=O

InChI

1S/C82H86F4N8O2S5/c1-7-13-17-19-21-23-25-27-29-33-51-63(39-57-65(49(41-87)42-88)53-35-59(83)61(85)37-55(53)75(57)95)97-81-73-79(99-77(51)81)67-69-70(92-101-91-69)68-72(71(67)93(73)45-47(11-5)31-15-9-3)94(46-48(12-6)32-16-10-4)74-80(68)100-78-52(34-30-28-2

InChI key

XJRVXAOYOOOQLU-LAGONYLDSA-N

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Application

Y6 (BTP-4F) is a popular non-fullerene acceptor (NFA) molecule for use in Organic Photovoltaic (OPV) given its contribution to device power conversion efficiencies (PCEs). Also known BTP-4F, Y6 is a highly conjugated electron deficient organic semiconductor with an A-DAD-A structure. The absorption spectrum of Y6 molecule has a maximum at around 810 nm and extends to 1100 nm. This means that Y6 and its polymer blends have the potential to absorb light across the entire visible and near infra-red spectrum.

Storage Class Code

11 - Combustible Solids

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

Regulatory Information

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Certificates of Analysis (COA)

Lot/Batch Number
MKCZ4693

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You Chen et al.
Chemical communications (Cambridge, England), 55(47), 6708-6710 (2019-05-22)
For photovoltaic polymers with a D-π-A backbone, there are a great deal of D and A units, but the choice of π bridge is relatively limited and thiophene (T) is still the most effective one. Here, we utilize two D-π-A
From Y6 to BTPT-4F: a theoretical insight into the influence of the individual change of fused-ring skeleton length or side alkyl chains on molecular arrangements and electron mobility.
Zhang, Jie, et al.
New. J. Chem., 45, 12247?12259-12247?12259 (2021)
Triplet-Charge Annihilation in a Small Molecule Donor: Acceptor Blend as a Major Loss Mechanism in Organic Photovoltaics
J. Marin-Beloqui et al.
Advanced Energy Materials, 11, 2100539-2100539 (2021)
Over 17% efficiency ternary organic solar cells enabled by two non-fullerene acceptors working in an alloy-like model.
Zhan, Lingling et al.
Energy & Environmental Science, 13, 635-645 (2020)
Edgar Gutierrez-Fernandez et al.
Advanced science (Weinheim, Baden-Wurttemberg, Germany), 9(1), e2104977-e2104977 (2021-12-03)
There is a growing demand to attain organic materials with high electron mobility, μe , as current reliable reported values are significantly lower than those exhibited by their hole mobility counterparts. Here, it is shown that a well-known nonfullerene-acceptor commonly

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