4-fluoro-8-(4-heptylcyclohexyl)-3-nonylbenzo[c]chromene-6-thione

C35H49FOS — CID 141494300

IUPAC4-fluoro-8-(4-heptylcyclohexyl)-3-nonylbenzo[c]chromene-6-thione
SMILESCCCCCCCCCc1ccc2c(oc(=S)c3cc(C4CCC(CCCCCCC)CC4)ccc32)c1F
InChIInChI=1S/C35H49FOS/c1-3-5-7-9-10-12-14-16-28-21-24-31-30-23-22-29(25-32(30)35(38)37-34(31)33(28)36)27-19-17-26(18-20-27)15-13-11-8-6-4-2/h21-27H,3-20H2,1-2H3
InChIKeyWFKSBYAFCGXDQE-UHFFFAOYSA-N
MW536.84 g/mol
LogP12.38
Rot. Bonds15

About 4-fluoro-8-(4-heptylcyclohexyl)-3-nonylbenzo[c]chromene-6-thione

4-fluoro-8-(4-heptylcyclohexyl)-3-nonylbenzo[c]chromene-6-thione (PubChem CID 141494300) has the molecular formula C35H49FOS and a molecular weight of 536.84 g/mol. Its IUPAC name is 4-fluoro-8-(4-heptylcyclohexyl)-3-nonylbenzo[c]chromene-6-thione.

Molecular Properties

Compound Name4-fluoro-8-(4-heptylcyclohexyl)-3-nonylbenzo[c]chromene-6-thione
PubChem CID141494300
Molecular FormulaC35H49FOS
Molecular Weight536.84 g/mol
Exact Mass536.35
IUPAC Name4-fluoro-8-(4-heptylcyclohexyl)-3-nonylbenzo[c]chromene-6-thione
SMILESCCCCCCCCCc1ccc2c(oc(=S)c3cc(C4CCC(CCCCCCC)CC4)ccc32)c1F
InChIInChI=1S/C35H49FOS/c1-3-5-7-9-10-12-14-16-28-21-24-31-30-23-22-29(25-32(30)35(38)37-34(31)33(28)36)27-19-17-26(18-20-27)15-13-11-8-6-4-2/h21-27H,3-20H2,1-2H3
InChIKeyWFKSBYAFCGXDQE-UHFFFAOYSA-N
XLogP12.38
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.84
LogP ≤ 512.38
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

8-(4-decylcyclohexyl)-4-fluoro-3-hexylbenzo[c]chromene-6-thione
CID 141494410
4-fluoro-3-heptyl-8-(4-propylcyclohexyl)benzo[c]chromene-6-thione
CID 141494465
3-ethyl-4-fluoro-8-(4-octylcyclohexyl)benzo[c]chromene-6-thione
CID 141494386
3-butyl-4-fluoro-8-(4-propylcyclohexyl)benzo[c]chromene-6-thione
CID 141494237
3-decyl-4-fluoro-8-(4-methylcyclohexyl)benzo[c]chromene-6-thione
CID 141494284
4-fluoro-8-(4-hexylcyclohexyl)-3-octylbenzo[c]chromen-6-one
CID 141494453
8-(4-decylcyclohexyl)-4-fluoro-3-nonylbenzo[c]chromen-6-one
CID 141494617
8-(4-butylcyclohexyl)-3-decyl-4-fluorobenzo[c]chromen-6-one
CID 141494219
3-decyl-4-fluoro-8-(4-methylcyclohexyl)benzo[c]chromen-6-one
CID 141494490
4-fluoro-8-(4-hexylcyclohexyl)-3-methylbenzo[c]chromen-6-one
CID 141494515
4-fluoro-8-(4-heptylphenyl)-3-octylbenzo[c]chromene-6-thione
CID 141229904
4-fluoro-3-octyl-8-(4-pentylphenyl)benzo[c]chromene-6-thione
CID 141230062

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-8-(4-heptylcyclohexyl)-3-nonylbenzo[c]chromene-6-thione?
The IUPAC name of 4-fluoro-8-(4-heptylcyclohexyl)-3-nonylbenzo[c]chromene-6-thione (CID 141494300) is 4-fluoro-8-(4-heptylcyclohexyl)-3-nonylbenzo[c]chromene-6-thione.
What is the SMILES notation for 4-fluoro-8-(4-heptylcyclohexyl)-3-nonylbenzo[c]chromene-6-thione?
The canonical SMILES for 4-fluoro-8-(4-heptylcyclohexyl)-3-nonylbenzo[c]chromene-6-thione is CCCCCCCCCc1ccc2c(oc(=S)c3cc(C4CCC(CCCCCCC)CC4)ccc32)c1F.
What is the InChIKey of 4-fluoro-8-(4-heptylcyclohexyl)-3-nonylbenzo[c]chromene-6-thione?
The InChIKey is WFKSBYAFCGXDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49FOS/c1-3-5-7-9-10-12-14-16-28-21-24-31-30-23-22-29(25-32(30)35(38)37-34(31)33(28)36)27-19-17-26(18-20-27)15-13-11-8-6-4-2/h21-27H,3-20H2,1-2H3.
What are the key properties of 4-fluoro-8-(4-heptylcyclohexyl)-3-nonylbenzo[c]chromene-6-thione?
4-fluoro-8-(4-heptylcyclohexyl)-3-nonylbenzo[c]chromene-6-thione has a molecular weight of 536.84 g/mol, XLogP of 12.38, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-8-(4-heptylcyclohexyl)-3-nonylbenzo[c]chromene-6-thione is sourced from PubChem (CID 141494300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).