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

C40H44Br2F4O2S3 — CID 177458590

IUPAC1,3-bis(5-bromo-4-decylthiophen-2-yl)-5,6,7,8-tetrafluorobenzo[f][2]benzothiole-4,9-dione
SMILESCCCCCCCCCCc1cc(-c2sc(-c3cc(CCCCCCCCCC)c(Br)s3)c3c2C(=O)c2c(F)c(F)c(F)c(F)c2C3=O)sc1Br
InChIInChI=1S/C40H44Br2F4O2S3/c1-3-5-7-9-11-13-15-17-19-23-21-25(49-39(23)41)37-29-30(36(48)28-27(35(29)47)31(43)33(45)34(46)32(28)44)38(51-37)26-22-24(40(42)50-26)20-18-16-14-12-10-8-6-4-2/h21-22H,3-20H2,1-2H3
InChIKeyKCNVSDYUXCMFEV-UHFFFAOYSA-N
MW888.79 g/mol
LogP15.43
Rot. Bonds20

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

1,3-bis(5-bromo-4-decylthiophen-2-yl)-5,6,7,8-tetrafluorobenzo[f][2]benzothiole-4,9-dione (PubChem CID 177458590) has the molecular formula C40H44Br2F4O2S3 and a molecular weight of 888.79 g/mol. Its IUPAC name is 1,3-bis(5-bromo-4-decylthiophen-2-yl)-5,6,7,8-tetrafluorobenzo[f][2]benzothiole-4,9-dione.

Molecular Properties

Compound Name1,3-bis(5-bromo-4-decylthiophen-2-yl)-5,6,7,8-tetrafluorobenzo[f][2]benzothiole-4,9-dione
PubChem CID177458590
Molecular FormulaC40H44Br2F4O2S3
Molecular Weight888.79 g/mol
Exact Mass886.08
IUPAC Name1,3-bis(5-bromo-4-decylthiophen-2-yl)-5,6,7,8-tetrafluorobenzo[f][2]benzothiole-4,9-dione
SMILESCCCCCCCCCCc1cc(-c2sc(-c3cc(CCCCCCCCCC)c(Br)s3)c3c2C(=O)c2c(F)c(F)c(F)c(F)c2C3=O)sc1Br
InChIInChI=1S/C40H44Br2F4O2S3/c1-3-5-7-9-11-13-15-17-19-23-21-25(49-39(23)41)37-29-30(36(48)28-27(35(29)47)31(43)33(45)34(46)32(28)44)38(51-37)26-22-24(40(42)50-26)20-18-16-14-12-10-8-6-4-2/h21-22H,3-20H2,1-2H3
InChIKeyKCNVSDYUXCMFEV-UHFFFAOYSA-N
XLogP15.43
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.79
LogP ≤ 515.43
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-decylthiophen-2-yl)-5,6,7,8-tetrafluorobenzo[f][2]benzothiole-4,9-dione?
The IUPAC name of 1,3-bis(5-bromo-4-decylthiophen-2-yl)-5,6,7,8-tetrafluorobenzo[f][2]benzothiole-4,9-dione (CID 177458590) is 1,3-bis(5-bromo-4-decylthiophen-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-decylthiophen-2-yl)-5,6,7,8-tetrafluorobenzo[f][2]benzothiole-4,9-dione?
The canonical SMILES for 1,3-bis(5-bromo-4-decylthiophen-2-yl)-5,6,7,8-tetrafluorobenzo[f][2]benzothiole-4,9-dione is CCCCCCCCCCc1cc(-c2sc(-c3cc(CCCCCCCCCC)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-decylthiophen-2-yl)-5,6,7,8-tetrafluorobenzo[f][2]benzothiole-4,9-dione?
The InChIKey is KCNVSDYUXCMFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44Br2F4O2S3/c1-3-5-7-9-11-13-15-17-19-23-21-25(49-39(23)41)37-29-30(36(48)28-27(35(29)47)31(43)33(45)34(46)32(28)44)38(51-37)26-22-24(40(42)50-26)20-18-16-14-12-10-8-6-4-2/h21-22H,3-20H2,1-2H3.
What are the key properties of 1,3-bis(5-bromo-4-decylthiophen-2-yl)-5,6,7,8-tetrafluorobenzo[f][2]benzothiole-4,9-dione?
1,3-bis(5-bromo-4-decylthiophen-2-yl)-5,6,7,8-tetrafluorobenzo[f][2]benzothiole-4,9-dione has a molecular weight of 888.79 g/mol, XLogP of 15.43, 20 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-decylthiophen-2-yl)-5,6,7,8-tetrafluorobenzo[f][2]benzothiole-4,9-dione is sourced from PubChem (CID 177458590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).