[4,8-bis[4-(2-ethylhexyl)-3,5-difluorophenyl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane

C44H58F4S2Sn2 — CID 139594103

IUPAC[4,8-bis[4-(2-ethylhexyl)-3,5-difluorophenyl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
SMILESCCCCC(CC)Cc1c(F)cc(-c2c3cc([Sn](C)(C)C)sc3c(-c3cc(F)c(CC(CC)CCCC)c(F)c3)c3cc([Sn](C)(C)C)sc23)cc1F
InChIInChI=1S/C38H40F4S2.6CH3.2Sn/c1-5-9-11-23(7-3)17-29-31(39)19-25(20-32(29)40)35-27-13-15-44-38(27)36(28-14-16-43-37(28)35)26-21-33(41)30(34(42)22-26)18-24(8-4)12-10-6-2;;;;;;;;/h13-14,19-24H,5-12,17-18H2,1-4H3;6*1H3;;
InChIKeyCTCHWLBTPOXVNM-UHFFFAOYSA-N
MW964.50 g/mol
LogP14.61
Rot. Bonds16

About [4,8-bis[4-(2-ethylhexyl)-3,5-difluorophenyl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane

[4,8-bis[4-(2-ethylhexyl)-3,5-difluorophenyl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane (PubChem CID 139594103) has the molecular formula C44H58F4S2Sn2 and a molecular weight of 964.50 g/mol. Its IUPAC name is [4,8-bis[4-(2-ethylhexyl)-3,5-difluorophenyl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane.

Molecular Properties

Compound Name[4,8-bis[4-(2-ethylhexyl)-3,5-difluorophenyl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
PubChem CID139594103
Molecular FormulaC44H58F4S2Sn2
Molecular Weight964.50 g/mol
Exact Mass966.20
IUPAC Name[4,8-bis[4-(2-ethylhexyl)-3,5-difluorophenyl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
SMILESCCCCC(CC)Cc1c(F)cc(-c2c3cc([Sn](C)(C)C)sc3c(-c3cc(F)c(CC(CC)CCCC)c(F)c3)c3cc([Sn](C)(C)C)sc23)cc1F
InChIInChI=1S/C38H40F4S2.6CH3.2Sn/c1-5-9-11-23(7-3)17-29-31(39)19-25(20-32(29)40)35-27-13-15-44-38(27)36(28-14-16-43-37(28)35)26-21-33(41)30(34(42)22-26)18-24(8-4)12-10-6-2;;;;;;;;/h13-14,19-24H,5-12,17-18H2,1-4H3;6*1H3;;
InChIKeyCTCHWLBTPOXVNM-UHFFFAOYSA-N
XLogP14.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.50
LogP ≤ 514.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4,8-bis[4-(2-ethylhexyl)-3,5-difluorophenyl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane?
The IUPAC name of [4,8-bis[4-(2-ethylhexyl)-3,5-difluorophenyl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane (CID 139594103) is [4,8-bis[4-(2-ethylhexyl)-3,5-difluorophenyl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane.
What is the SMILES notation for [4,8-bis[4-(2-ethylhexyl)-3,5-difluorophenyl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane?
The canonical SMILES for [4,8-bis[4-(2-ethylhexyl)-3,5-difluorophenyl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane is CCCCC(CC)Cc1c(F)cc(-c2c3cc([Sn](C)(C)C)sc3c(-c3cc(F)c(CC(CC)CCCC)c(F)c3)c3cc([Sn](C)(C)C)sc23)cc1F.
What is the InChIKey of [4,8-bis[4-(2-ethylhexyl)-3,5-difluorophenyl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane?
The InChIKey is CTCHWLBTPOXVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F4S2.6CH3.2Sn/c1-5-9-11-23(7-3)17-29-31(39)19-25(20-32(29)40)35-27-13-15-44-38(27)36(28-14-16-43-37(28)35)26-21-33(41)30(34(42)22-26)18-24(8-4)12-10-6-2;;;;;;;;/h13-14,19-24H,5-12,17-18H2,1-4H3;6*1H3;;.
What are the key properties of [4,8-bis[4-(2-ethylhexyl)-3,5-difluorophenyl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane?
[4,8-bis[4-(2-ethylhexyl)-3,5-difluorophenyl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane has a molecular weight of 964.50 g/mol, XLogP of 14.61, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4,8-bis[4-(2-ethylhexyl)-3,5-difluorophenyl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane is sourced from PubChem (CID 139594103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).