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

C27H27FOS — CID 141229984

IUPAC4-fluoro-8-(4-heptylphenyl)-3-methylbenzo[c]chromene-6-thione
SMILESCCCCCCCc1ccc(-c2ccc3c(c2)c(=S)oc2c(F)c(C)ccc23)cc1
InChIInChI=1S/C27H27FOS/c1-3-4-5-6-7-8-19-10-12-20(13-11-19)21-14-16-22-23-15-9-18(2)25(28)26(23)29-27(30)24(22)17-21/h9-17H,3-8H2,1-2H3
InChIKeyDEFMXDWZSSUVPO-UHFFFAOYSA-N
MW418.58 g/mol
LogP8.94
Rot. Bonds7

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

4-fluoro-8-(4-heptylphenyl)-3-methylbenzo[c]chromene-6-thione (PubChem CID 141229984) has the molecular formula C27H27FOS and a molecular weight of 418.58 g/mol. Its IUPAC name is 4-fluoro-8-(4-heptylphenyl)-3-methylbenzo[c]chromene-6-thione.

Molecular Properties

Compound Name4-fluoro-8-(4-heptylphenyl)-3-methylbenzo[c]chromene-6-thione
PubChem CID141229984
Molecular FormulaC27H27FOS
Molecular Weight418.58 g/mol
Exact Mass418.18
IUPAC Name4-fluoro-8-(4-heptylphenyl)-3-methylbenzo[c]chromene-6-thione
SMILESCCCCCCCc1ccc(-c2ccc3c(c2)c(=S)oc2c(F)c(C)ccc23)cc1
InChIInChI=1S/C27H27FOS/c1-3-4-5-6-7-8-19-10-12-20(13-11-19)21-14-16-22-23-15-9-18(2)25(28)26(23)29-27(30)24(22)17-21/h9-17H,3-8H2,1-2H3
InChIKeyDEFMXDWZSSUVPO-UHFFFAOYSA-N
XLogP8.94
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 58.94
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
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-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-methylbenzo[c]chromene-6-thione?
The IUPAC name of 4-fluoro-8-(4-heptylphenyl)-3-methylbenzo[c]chromene-6-thione (CID 141229984) is 4-fluoro-8-(4-heptylphenyl)-3-methylbenzo[c]chromene-6-thione.
What is the SMILES notation for 4-fluoro-8-(4-heptylphenyl)-3-methylbenzo[c]chromene-6-thione?
The canonical SMILES for 4-fluoro-8-(4-heptylphenyl)-3-methylbenzo[c]chromene-6-thione is CCCCCCCc1ccc(-c2ccc3c(c2)c(=S)oc2c(F)c(C)ccc23)cc1.
What is the InChIKey of 4-fluoro-8-(4-heptylphenyl)-3-methylbenzo[c]chromene-6-thione?
The InChIKey is DEFMXDWZSSUVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FOS/c1-3-4-5-6-7-8-19-10-12-20(13-11-19)21-14-16-22-23-15-9-18(2)25(28)26(23)29-27(30)24(22)17-21/h9-17H,3-8H2,1-2H3.
What are the key properties of 4-fluoro-8-(4-heptylphenyl)-3-methylbenzo[c]chromene-6-thione?
4-fluoro-8-(4-heptylphenyl)-3-methylbenzo[c]chromene-6-thione has a molecular weight of 418.58 g/mol, XLogP of 8.94, 7 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-methylbenzo[c]chromene-6-thione is sourced from PubChem (CID 141229984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).