4-fluoro-8-(4-heptylphenyl)-3-octylbenzo[c]chromene-6-thione

C34H41FOS — CID 141229904

IUPAC4-fluoro-8-(4-heptylphenyl)-3-octylbenzo[c]chromene-6-thione
SMILESCCCCCCCCc1ccc2c(oc(=S)c3cc(-c4ccc(CCCCCCC)cc4)ccc32)c1F
InChIInChI=1S/C34H41FOS/c1-3-5-7-9-11-13-15-27-20-23-30-29-22-21-28(24-31(29)34(37)36-33(30)32(27)35)26-18-16-25(17-19-26)14-12-10-8-6-4-2/h16-24H,3-15H2,1-2H3
InChIKeyBCLQIHWIORXKDO-UHFFFAOYSA-N
MW516.77 g/mol
LogP11.54
Rot. Bonds14

About 4-fluoro-8-(4-heptylphenyl)-3-octylbenzo[c]chromene-6-thione

4-fluoro-8-(4-heptylphenyl)-3-octylbenzo[c]chromene-6-thione (PubChem CID 141229904) has the molecular formula C34H41FOS and a molecular weight of 516.77 g/mol. Its IUPAC name is 4-fluoro-8-(4-heptylphenyl)-3-octylbenzo[c]chromene-6-thione.

Molecular Properties

Compound Name4-fluoro-8-(4-heptylphenyl)-3-octylbenzo[c]chromene-6-thione
PubChem CID141229904
Molecular FormulaC34H41FOS
Molecular Weight516.77 g/mol
Exact Mass516.29
IUPAC Name4-fluoro-8-(4-heptylphenyl)-3-octylbenzo[c]chromene-6-thione
SMILESCCCCCCCCc1ccc2c(oc(=S)c3cc(-c4ccc(CCCCCCC)cc4)ccc32)c1F
InChIInChI=1S/C34H41FOS/c1-3-5-7-9-11-13-15-27-20-23-30-29-22-21-28(24-31(29)34(37)36-33(30)32(27)35)26-18-16-25(17-19-26)14-12-10-8-6-4-2/h16-24H,3-15H2,1-2H3
InChIKeyBCLQIHWIORXKDO-UHFFFAOYSA-N
XLogP11.54
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.77
LogP ≤ 511.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-3-hexyl-8-(4-hexylphenyl)benzo[c]chromene-6-thione
CID 141229992
4-fluoro-3-octyl-8-(4-pentylphenyl)benzo[c]chromene-6-thione
CID 141230062
4-fluoro-3-nonyl-8-(4-octylphenyl)benzo[c]chromene-6-thione
CID 141229908
3-butyl-4-fluoro-8-(4-nonylphenyl)benzo[c]chromene-6-thione
CID 141230018
8-(4-butylphenyl)-4-fluoro-3-hexylbenzo[c]chromene-6-thione
CID 141230104
3-butyl-4-fluoro-8-(4-propylphenyl)benzo[c]chromene-6-thione
CID 141230059
4-fluoro-8-(4-heptylphenyl)-3-methylbenzo[c]chromene-6-thione
CID 141229984
4-fluoro-8-(4-heptylphenyl)-3-hexylbenzo[c]chromen-6-one
CID 141230103
4-fluoro-8-(4-hexylphenyl)-3-nonylbenzo[c]chromen-6-one
CID 141229950
4-fluoro-3-heptyl-8-(4-hexylphenyl)benzo[c]chromen-6-one
CID 141230138
3-decyl-4-fluoro-8-(4-pentylphenyl)benzo[c]chromen-6-one
CID 141229931
8-(4-butylphenyl)-4-fluoro-3-heptylbenzo[c]chromen-6-one
CID 141230002

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-8-(4-heptylphenyl)-3-octylbenzo[c]chromene-6-thione?
The IUPAC name of 4-fluoro-8-(4-heptylphenyl)-3-octylbenzo[c]chromene-6-thione (CID 141229904) is 4-fluoro-8-(4-heptylphenyl)-3-octylbenzo[c]chromene-6-thione.
What is the SMILES notation for 4-fluoro-8-(4-heptylphenyl)-3-octylbenzo[c]chromene-6-thione?
The canonical SMILES for 4-fluoro-8-(4-heptylphenyl)-3-octylbenzo[c]chromene-6-thione is CCCCCCCCc1ccc2c(oc(=S)c3cc(-c4ccc(CCCCCCC)cc4)ccc32)c1F.
What is the InChIKey of 4-fluoro-8-(4-heptylphenyl)-3-octylbenzo[c]chromene-6-thione?
The InChIKey is BCLQIHWIORXKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41FOS/c1-3-5-7-9-11-13-15-27-20-23-30-29-22-21-28(24-31(29)34(37)36-33(30)32(27)35)26-18-16-25(17-19-26)14-12-10-8-6-4-2/h16-24H,3-15H2,1-2H3.
What are the key properties of 4-fluoro-8-(4-heptylphenyl)-3-octylbenzo[c]chromene-6-thione?
4-fluoro-8-(4-heptylphenyl)-3-octylbenzo[c]chromene-6-thione has a molecular weight of 516.77 g/mol, XLogP of 11.54, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-8-(4-heptylphenyl)-3-octylbenzo[c]chromene-6-thione is sourced from PubChem (CID 141229904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).