4,6,6-trifluoro-8-(4-methylphenyl)-3-nonylbenzo[c]chromene

C29H31F3O — CID 141229997

IUPAC4,6,6-trifluoro-8-(4-methylphenyl)-3-nonylbenzo[c]chromene
SMILESCCCCCCCCCc1ccc2c(c1F)OC(F)(F)c1cc(-c3ccc(C)cc3)ccc1-2
InChIInChI=1S/C29H31F3O/c1-3-4-5-6-7-8-9-10-22-15-18-25-24-17-16-23(21-13-11-20(2)12-14-21)19-26(24)29(31,32)33-28(25)27(22)30/h11-19H,3-10H2,1-2H3
InChIKeyFWYAZYZXGSHZAK-UHFFFAOYSA-N
MW452.56 g/mol
LogP9.20
Rot. Bonds9

About 4,6,6-trifluoro-8-(4-methylphenyl)-3-nonylbenzo[c]chromene

4,6,6-trifluoro-8-(4-methylphenyl)-3-nonylbenzo[c]chromene (PubChem CID 141229997) has the molecular formula C29H31F3O and a molecular weight of 452.56 g/mol. Its IUPAC name is 4,6,6-trifluoro-8-(4-methylphenyl)-3-nonylbenzo[c]chromene.

Molecular Properties

Compound Name4,6,6-trifluoro-8-(4-methylphenyl)-3-nonylbenzo[c]chromene
PubChem CID141229997
Molecular FormulaC29H31F3O
Molecular Weight452.56 g/mol
Exact Mass452.23
IUPAC Name4,6,6-trifluoro-8-(4-methylphenyl)-3-nonylbenzo[c]chromene
SMILESCCCCCCCCCc1ccc2c(c1F)OC(F)(F)c1cc(-c3ccc(C)cc3)ccc1-2
InChIInChI=1S/C29H31F3O/c1-3-4-5-6-7-8-9-10-22-15-18-25-24-17-16-23(21-13-11-20(2)12-14-21)19-26(24)29(31,32)33-28(25)27(22)30/h11-19H,3-10H2,1-2H3
InChIKeyFWYAZYZXGSHZAK-UHFFFAOYSA-N
XLogP9.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4,6,6-trifluoro-8-(4-methylphenyl)-3-nonylbenzo[c]chromene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,6,6-trifluoro-3-hexyl-8-(4-methylphenyl)benzo[c]chromene
CID 141230093
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
3-decyl-4,6,6-trifluoro-8-(4-methylcyclohexyl)benzo[c]chromene
CID 141494403
8-(4-decylcyclohexyl)-4,6,6-trifluoro-3-heptylbenzo[c]chromene
CID 141494415
4,6,6-trifluoro-8-(4-hexylcyclohexyl)-3-pentylbenzo[c]chromene
CID 141494388
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
8-ethoxy-4,6,6,7-tetrafluoro-3-pentylbenzo[c]chromene
CID 58687488
2-[3-heptyl-4-(4-methylphenyl)phenyl]-7-methyl-9,9-dioctylfluorene
CID 58720499
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

Frequently Asked Questions

What is the IUPAC name of 4,6,6-trifluoro-8-(4-methylphenyl)-3-nonylbenzo[c]chromene?
The IUPAC name of 4,6,6-trifluoro-8-(4-methylphenyl)-3-nonylbenzo[c]chromene (CID 141229997) is 4,6,6-trifluoro-8-(4-methylphenyl)-3-nonylbenzo[c]chromene.
What is the SMILES notation for 4,6,6-trifluoro-8-(4-methylphenyl)-3-nonylbenzo[c]chromene?
The canonical SMILES for 4,6,6-trifluoro-8-(4-methylphenyl)-3-nonylbenzo[c]chromene is CCCCCCCCCc1ccc2c(c1F)OC(F)(F)c1cc(-c3ccc(C)cc3)ccc1-2.
What is the InChIKey of 4,6,6-trifluoro-8-(4-methylphenyl)-3-nonylbenzo[c]chromene?
The InChIKey is FWYAZYZXGSHZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3O/c1-3-4-5-6-7-8-9-10-22-15-18-25-24-17-16-23(21-13-11-20(2)12-14-21)19-26(24)29(31,32)33-28(25)27(22)30/h11-19H,3-10H2,1-2H3.
What are the key properties of 4,6,6-trifluoro-8-(4-methylphenyl)-3-nonylbenzo[c]chromene?
4,6,6-trifluoro-8-(4-methylphenyl)-3-nonylbenzo[c]chromene has a molecular weight of 452.56 g/mol, XLogP of 9.20, 9 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-methylphenyl)-3-nonylbenzo[c]chromene is sourced from PubChem (CID 141229997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).