4-fluoro-3-nonyl-8-(4-octylphenyl)benzo[c]chromene-6-thione

C36H45FOS — CID 141229908

IUPAC4-fluoro-3-nonyl-8-(4-octylphenyl)benzo[c]chromene-6-thione
SMILESCCCCCCCCCc1ccc2c(oc(=S)c3cc(-c4ccc(CCCCCCCC)cc4)ccc32)c1F
InChIInChI=1S/C36H45FOS/c1-3-5-7-9-11-13-15-17-29-22-25-32-31-24-23-30(26-33(31)36(39)38-35(32)34(29)37)28-20-18-27(19-21-28)16-14-12-10-8-6-4-2/h18-26H,3-17H2,1-2H3
InChIKeyCGMVADJTHPIFCL-UHFFFAOYSA-N
MW544.82 g/mol
LogP12.32
Rot. Bonds16

About 4-fluoro-3-nonyl-8-(4-octylphenyl)benzo[c]chromene-6-thione

4-fluoro-3-nonyl-8-(4-octylphenyl)benzo[c]chromene-6-thione (PubChem CID 141229908) has the molecular formula C36H45FOS and a molecular weight of 544.82 g/mol. Its IUPAC name is 4-fluoro-3-nonyl-8-(4-octylphenyl)benzo[c]chromene-6-thione.

Molecular Properties

Compound Name4-fluoro-3-nonyl-8-(4-octylphenyl)benzo[c]chromene-6-thione
PubChem CID141229908
Molecular FormulaC36H45FOS
Molecular Weight544.82 g/mol
Exact Mass544.32
IUPAC Name4-fluoro-3-nonyl-8-(4-octylphenyl)benzo[c]chromene-6-thione
SMILESCCCCCCCCCc1ccc2c(oc(=S)c3cc(-c4ccc(CCCCCCCC)cc4)ccc32)c1F
InChIInChI=1S/C36H45FOS/c1-3-5-7-9-11-13-15-17-29-22-25-32-31-24-23-30(26-33(31)36(39)38-35(32)34(29)37)28-20-18-27(19-21-28)16-14-12-10-8-6-4-2/h18-26H,3-17H2,1-2H3
InChIKeyCGMVADJTHPIFCL-UHFFFAOYSA-N
XLogP12.32
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.82
LogP ≤ 512.32
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-8-(4-heptylphenyl)-3-octylbenzo[c]chromene-6-thione
CID 141229904
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-3-nonyl-8-(4-octylphenyl)benzo[c]chromene-6-thione?
The IUPAC name of 4-fluoro-3-nonyl-8-(4-octylphenyl)benzo[c]chromene-6-thione (CID 141229908) is 4-fluoro-3-nonyl-8-(4-octylphenyl)benzo[c]chromene-6-thione.
What is the SMILES notation for 4-fluoro-3-nonyl-8-(4-octylphenyl)benzo[c]chromene-6-thione?
The canonical SMILES for 4-fluoro-3-nonyl-8-(4-octylphenyl)benzo[c]chromene-6-thione is CCCCCCCCCc1ccc2c(oc(=S)c3cc(-c4ccc(CCCCCCCC)cc4)ccc32)c1F.
What is the InChIKey of 4-fluoro-3-nonyl-8-(4-octylphenyl)benzo[c]chromene-6-thione?
The InChIKey is CGMVADJTHPIFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45FOS/c1-3-5-7-9-11-13-15-17-29-22-25-32-31-24-23-30(26-33(31)36(39)38-35(32)34(29)37)28-20-18-27(19-21-28)16-14-12-10-8-6-4-2/h18-26H,3-17H2,1-2H3.
What are the key properties of 4-fluoro-3-nonyl-8-(4-octylphenyl)benzo[c]chromene-6-thione?
4-fluoro-3-nonyl-8-(4-octylphenyl)benzo[c]chromene-6-thione has a molecular weight of 544.82 g/mol, XLogP of 12.32, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-nonyl-8-(4-octylphenyl)benzo[c]chromene-6-thione is sourced from PubChem (CID 141229908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).