1,3-bis[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-5,8-difluorobenzo[f][2]benzothiole-4,9-dione

C52H70Br2F2O2S3 — CID 132511035

IUPAC1,3-bis[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-5,8-difluorobenzo[f][2]benzothiole-4,9-dione
SMILESCCCCCCCCC(CCCCCC)Cc1cc(-c2sc(-c3cc(CC(CCCCCC)CCCCCCCC)c(Br)s3)c3c2C(=O)c2c(F)ccc(F)c2C3=O)sc1Br
InChIInChI=1S/C52H70Br2F2O2S3/c1-5-9-13-17-19-23-27-35(25-21-15-11-7-3)31-37-33-41(59-51(37)53)49-45-46(48(58)44-40(56)30-29-39(55)43(44)47(45)57)50(61-49)42-34-38(52(54)60-42)32-36(26-22-16-12-8-4)28-24-20-18-14-10-6-2/h29-30,33-36H,5-28,31-32H2,1-4H3
InChIKeyCJIKOTAXJIKCHX-UHFFFAOYSA-N
MW1021.13 g/mol
LogP19.54
Rot. Bonds30

About 1,3-bis[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-5,8-difluorobenzo[f][2]benzothiole-4,9-dione

1,3-bis[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-5,8-difluorobenzo[f][2]benzothiole-4,9-dione (PubChem CID 132511035) has the molecular formula C52H70Br2F2O2S3 and a molecular weight of 1021.13 g/mol. Its IUPAC name is 1,3-bis[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-5,8-difluorobenzo[f][2]benzothiole-4,9-dione.

Molecular Properties

Compound Name1,3-bis[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-5,8-difluorobenzo[f][2]benzothiole-4,9-dione
PubChem CID132511035
Molecular FormulaC52H70Br2F2O2S3
Molecular Weight1021.13 g/mol
Exact Mass1018.29
IUPAC Name1,3-bis[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-5,8-difluorobenzo[f][2]benzothiole-4,9-dione
SMILESCCCCCCCCC(CCCCCC)Cc1cc(-c2sc(-c3cc(CC(CCCCCC)CCCCCCCC)c(Br)s3)c3c2C(=O)c2c(F)ccc(F)c2C3=O)sc1Br
InChIInChI=1S/C52H70Br2F2O2S3/c1-5-9-13-17-19-23-27-35(25-21-15-11-7-3)31-37-33-41(59-51(37)53)49-45-46(48(58)44-40(56)30-29-39(55)43(44)47(45)57)50(61-49)42-34-38(52(54)60-42)32-36(26-22-16-12-8-4)28-24-20-18-14-10-6-2/h29-30,33-36H,5-28,31-32H2,1-4H3
InChIKeyCJIKOTAXJIKCHX-UHFFFAOYSA-N
XLogP19.54
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001021.13
LogP ≤ 519.54
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-5,8-difluorobenzo[f][2]benzothiole-4,9-dione?
The IUPAC name of 1,3-bis[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-5,8-difluorobenzo[f][2]benzothiole-4,9-dione (CID 132511035) is 1,3-bis[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-5,8-difluorobenzo[f][2]benzothiole-4,9-dione.
What is the SMILES notation for 1,3-bis[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-5,8-difluorobenzo[f][2]benzothiole-4,9-dione?
The canonical SMILES for 1,3-bis[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-5,8-difluorobenzo[f][2]benzothiole-4,9-dione is CCCCCCCCC(CCCCCC)Cc1cc(-c2sc(-c3cc(CC(CCCCCC)CCCCCCCC)c(Br)s3)c3c2C(=O)c2c(F)ccc(F)c2C3=O)sc1Br.
What is the InChIKey of 1,3-bis[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-5,8-difluorobenzo[f][2]benzothiole-4,9-dione?
The InChIKey is CJIKOTAXJIKCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H70Br2F2O2S3/c1-5-9-13-17-19-23-27-35(25-21-15-11-7-3)31-37-33-41(59-51(37)53)49-45-46(48(58)44-40(56)30-29-39(55)43(44)47(45)57)50(61-49)42-34-38(52(54)60-42)32-36(26-22-16-12-8-4)28-24-20-18-14-10-6-2/h29-30,33-36H,5-28,31-32H2,1-4H3.
What are the key properties of 1,3-bis[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-5,8-difluorobenzo[f][2]benzothiole-4,9-dione?
1,3-bis[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-5,8-difluorobenzo[f][2]benzothiole-4,9-dione has a molecular weight of 1021.13 g/mol, XLogP of 19.54, 30 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-(2-hexyldecyl)thiophen-2-yl]-5,8-difluorobenzo[f][2]benzothiole-4,9-dione is sourced from PubChem (CID 132511035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).