4,6,6-trifluoro-8-(4-hexylcyclohexyl)-3-pentylbenzo[c]chromene

C30H39F3O — CID 141494388

IUPAC4,6,6-trifluoro-8-(4-hexylcyclohexyl)-3-pentylbenzo[c]chromene
SMILESCCCCCCC1CCC(c2ccc3c(c2)C(F)(F)Oc2c-3ccc(CCCCC)c2F)CC1
InChIInChI=1S/C30H39F3O/c1-3-5-7-9-10-21-12-14-22(15-13-21)24-17-18-25-26-19-16-23(11-8-6-4-2)28(31)29(26)34-30(32,33)27(25)20-24/h16-22H,3-15H2,1-2H3
InChIKeyLSTUFXZWAOWDJY-UHFFFAOYSA-N
MW472.64 g/mol
LogP9.91
Rot. Bonds10

About 4,6,6-trifluoro-8-(4-hexylcyclohexyl)-3-pentylbenzo[c]chromene

4,6,6-trifluoro-8-(4-hexylcyclohexyl)-3-pentylbenzo[c]chromene (PubChem CID 141494388) has the molecular formula C30H39F3O and a molecular weight of 472.64 g/mol. Its IUPAC name is 4,6,6-trifluoro-8-(4-hexylcyclohexyl)-3-pentylbenzo[c]chromene.

Molecular Properties

Compound Name4,6,6-trifluoro-8-(4-hexylcyclohexyl)-3-pentylbenzo[c]chromene
PubChem CID141494388
Molecular FormulaC30H39F3O
Molecular Weight472.64 g/mol
Exact Mass472.30
IUPAC Name4,6,6-trifluoro-8-(4-hexylcyclohexyl)-3-pentylbenzo[c]chromene
SMILESCCCCCCC1CCC(c2ccc3c(c2)C(F)(F)Oc2c-3ccc(CCCCC)c2F)CC1
InChIInChI=1S/C30H39F3O/c1-3-5-7-9-10-21-12-14-22(15-13-21)24-17-18-25-26-19-16-23(11-8-6-4-2)28(31)29(26)34-30(32,33)27(25)20-24/h16-22H,3-15H2,1-2H3
InChIKeyLSTUFXZWAOWDJY-UHFFFAOYSA-N
XLogP9.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.64
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

8-(4-decylcyclohexyl)-4,6,6-trifluoro-3-heptylbenzo[c]chromene
CID 141494415
3-butyl-4,6,6-trifluoro-8-(4-octylcyclohexyl)benzo[c]chromene
CID 141494275
3-butyl-4,6,6-trifluoro-8-(4-heptylcyclohexyl)benzo[c]chromene
CID 141494524
3-decyl-4,6,6-trifluoro-8-(4-methylcyclohexyl)benzo[c]chromene
CID 141494403
4,6,6-trifluoro-8-(4-heptylcyclohexyl)-3-methylbenzo[c]chromene
CID 141494273
3-ethyl-4,6,6-trifluoro-8-(4-methylcyclohexyl)benzo[c]chromene
CID 141494647
4,6,6-trifluoro-8-(4-methylphenyl)-3-nonylbenzo[c]chromene
CID 141229997
4,6,6-trifluoro-3-hexyl-8-(4-methylphenyl)benzo[c]chromene
CID 141230093
8-(4-decylcyclohexyl)-4-fluoro-3-nonylbenzo[c]chromen-6-one
CID 141494617
4-fluoro-8-(4-hexylcyclohexyl)-3-octylbenzo[c]chromen-6-one
CID 141494453
4,6,6-trifluoro-3-nonyl-8-(4-propylphenyl)benzo[c]chromene
CID 141230081
3-butyl-4,6,6-trifluoro-8-(4-pentylphenyl)benzo[c]chromene
CID 141230061

Frequently Asked Questions

What is the IUPAC name of 4,6,6-trifluoro-8-(4-hexylcyclohexyl)-3-pentylbenzo[c]chromene?
The IUPAC name of 4,6,6-trifluoro-8-(4-hexylcyclohexyl)-3-pentylbenzo[c]chromene (CID 141494388) is 4,6,6-trifluoro-8-(4-hexylcyclohexyl)-3-pentylbenzo[c]chromene.
What is the SMILES notation for 4,6,6-trifluoro-8-(4-hexylcyclohexyl)-3-pentylbenzo[c]chromene?
The canonical SMILES for 4,6,6-trifluoro-8-(4-hexylcyclohexyl)-3-pentylbenzo[c]chromene is CCCCCCC1CCC(c2ccc3c(c2)C(F)(F)Oc2c-3ccc(CCCCC)c2F)CC1.
What is the InChIKey of 4,6,6-trifluoro-8-(4-hexylcyclohexyl)-3-pentylbenzo[c]chromene?
The InChIKey is LSTUFXZWAOWDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F3O/c1-3-5-7-9-10-21-12-14-22(15-13-21)24-17-18-25-26-19-16-23(11-8-6-4-2)28(31)29(26)34-30(32,33)27(25)20-24/h16-22H,3-15H2,1-2H3.
What are the key properties of 4,6,6-trifluoro-8-(4-hexylcyclohexyl)-3-pentylbenzo[c]chromene?
4,6,6-trifluoro-8-(4-hexylcyclohexyl)-3-pentylbenzo[c]chromene has a molecular weight of 472.64 g/mol, XLogP of 9.91, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6-trifluoro-8-(4-hexylcyclohexyl)-3-pentylbenzo[c]chromene is sourced from PubChem (CID 141494388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).