1,3-bis(5-bromo-4-hexylthiophen-2-yl)-5,6,7,8-tetrafluorobenzo[f][2]benzothiole-4,9-dione

C32H28Br2F4O2S3 — CID 177398134

IUPAC1,3-bis(5-bromo-4-hexylthiophen-2-yl)-5,6,7,8-tetrafluorobenzo[f][2]benzothiole-4,9-dione
SMILESCCCCCCc1cc(-c2sc(-c3cc(CCCCCC)c(Br)s3)c3c2C(=O)c2c(F)c(F)c(F)c(F)c2C3=O)sc1Br
InChIInChI=1S/C32H28Br2F4O2S3/c1-3-5-7-9-11-15-13-17(41-31(15)33)29-21-22(28(40)20-19(27(21)39)23(35)25(37)26(38)24(20)36)30(43-29)18-14-16(32(34)42-18)12-10-8-6-4-2/h13-14H,3-12H2,1-2H3
InChIKeyXRVQUAJRCLANQQ-UHFFFAOYSA-N
MW776.57 g/mol
LogP12.31
Rot. Bonds12

About 1,3-bis(5-bromo-4-hexylthiophen-2-yl)-5,6,7,8-tetrafluorobenzo[f][2]benzothiole-4,9-dione

1,3-bis(5-bromo-4-hexylthiophen-2-yl)-5,6,7,8-tetrafluorobenzo[f][2]benzothiole-4,9-dione (PubChem CID 177398134) has the molecular formula C32H28Br2F4O2S3 and a molecular weight of 776.57 g/mol. Its IUPAC name is 1,3-bis(5-bromo-4-hexylthiophen-2-yl)-5,6,7,8-tetrafluorobenzo[f][2]benzothiole-4,9-dione.

Molecular Properties

Compound Name1,3-bis(5-bromo-4-hexylthiophen-2-yl)-5,6,7,8-tetrafluorobenzo[f][2]benzothiole-4,9-dione
PubChem CID177398134
Molecular FormulaC32H28Br2F4O2S3
Molecular Weight776.57 g/mol
Exact Mass773.96
IUPAC Name1,3-bis(5-bromo-4-hexylthiophen-2-yl)-5,6,7,8-tetrafluorobenzo[f][2]benzothiole-4,9-dione
SMILESCCCCCCc1cc(-c2sc(-c3cc(CCCCCC)c(Br)s3)c3c2C(=O)c2c(F)c(F)c(F)c(F)c2C3=O)sc1Br
InChIInChI=1S/C32H28Br2F4O2S3/c1-3-5-7-9-11-15-13-17(41-31(15)33)29-21-22(28(40)20-19(27(21)39)23(35)25(37)26(38)24(20)36)30(43-29)18-14-16(32(34)42-18)12-10-8-6-4-2/h13-14H,3-12H2,1-2H3
InChIKeyXRVQUAJRCLANQQ-UHFFFAOYSA-N
XLogP12.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.57
LogP ≤ 512.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(5-bromo-4-hexylthiophen-2-yl)-5,6,7,8-tetrafluorobenzo[f][2]benzothiole-4,9-dione?
The IUPAC name of 1,3-bis(5-bromo-4-hexylthiophen-2-yl)-5,6,7,8-tetrafluorobenzo[f][2]benzothiole-4,9-dione (CID 177398134) is 1,3-bis(5-bromo-4-hexylthiophen-2-yl)-5,6,7,8-tetrafluorobenzo[f][2]benzothiole-4,9-dione.
What is the SMILES notation for 1,3-bis(5-bromo-4-hexylthiophen-2-yl)-5,6,7,8-tetrafluorobenzo[f][2]benzothiole-4,9-dione?
The canonical SMILES for 1,3-bis(5-bromo-4-hexylthiophen-2-yl)-5,6,7,8-tetrafluorobenzo[f][2]benzothiole-4,9-dione is CCCCCCc1cc(-c2sc(-c3cc(CCCCCC)c(Br)s3)c3c2C(=O)c2c(F)c(F)c(F)c(F)c2C3=O)sc1Br.
What is the InChIKey of 1,3-bis(5-bromo-4-hexylthiophen-2-yl)-5,6,7,8-tetrafluorobenzo[f][2]benzothiole-4,9-dione?
The InChIKey is XRVQUAJRCLANQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28Br2F4O2S3/c1-3-5-7-9-11-15-13-17(41-31(15)33)29-21-22(28(40)20-19(27(21)39)23(35)25(37)26(38)24(20)36)30(43-29)18-14-16(32(34)42-18)12-10-8-6-4-2/h13-14H,3-12H2,1-2H3.
What are the key properties of 1,3-bis(5-bromo-4-hexylthiophen-2-yl)-5,6,7,8-tetrafluorobenzo[f][2]benzothiole-4,9-dione?
1,3-bis(5-bromo-4-hexylthiophen-2-yl)-5,6,7,8-tetrafluorobenzo[f][2]benzothiole-4,9-dione has a molecular weight of 776.57 g/mol, XLogP of 12.31, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(5-bromo-4-hexylthiophen-2-yl)-5,6,7,8-tetrafluorobenzo[f][2]benzothiole-4,9-dione is sourced from PubChem (CID 177398134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).