2-(3-cyclohexyl-5-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-chrysene;quinoline-6-carboxylic acid

C42H40FNO2 — CID 174681650

IUPAC2-(3-cyclohexyl-5-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-chrysene;quinoline-6-carboxylic acid
SMILESCC1(C)Cc2c(ccc3c2ccc2ccccc23)CC1c1cc(F)cc(C2CCCCC2)c1.O=C(O)c1ccc2ncccc2c1
InChIInChI=1S/C32H33F.C10H7NO2/c1-32(2)20-30-23(13-15-28-27-11-7-6-10-22(27)12-14-29(28)30)19-31(32)25-16-24(17-26(33)18-25)21-8-4-3-5-9-21;12-10(13)8-3-4-9-7(6-8)2-1-5-11-9/h6-7,10-18,21,31H,3-5,8-9,19-20H2,1-2H3;1-6H,(H,12,13)
InChIKeyYFSDVIUBJPWGAC-UHFFFAOYSA-N
MW609.79 g/mol
LogP11.02
Rot. Bonds3

About 2-(3-cyclohexyl-5-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-chrysene;quinoline-6-carboxylic acid

2-(3-cyclohexyl-5-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-chrysene;quinoline-6-carboxylic acid (PubChem CID 174681650) has the molecular formula C42H40FNO2 and a molecular weight of 609.79 g/mol. Its IUPAC name is 2-(3-cyclohexyl-5-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-chrysene;quinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-(3-cyclohexyl-5-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-chrysene;quinoline-6-carboxylic acid
PubChem CID174681650
Molecular FormulaC42H40FNO2
Molecular Weight609.79 g/mol
Exact Mass609.30
IUPAC Name2-(3-cyclohexyl-5-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-chrysene;quinoline-6-carboxylic acid
SMILESCC1(C)Cc2c(ccc3c2ccc2ccccc23)CC1c1cc(F)cc(C2CCCCC2)c1.O=C(O)c1ccc2ncccc2c1
InChIInChI=1S/C32H33F.C10H7NO2/c1-32(2)20-30-23(13-15-28-27-11-7-6-10-22(27)12-14-29(28)30)19-31(32)25-16-24(17-26(33)18-25)21-8-4-3-5-9-21;12-10(13)8-3-4-9-7(6-8)2-1-5-11-9/h6-7,10-18,21,31H,3-5,8-9,19-20H2,1-2H3;1-6H,(H,12,13)
InChIKeyYFSDVIUBJPWGAC-UHFFFAOYSA-N
XLogP11.02
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.79
LogP ≤ 511.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-(3-cyclohexyl-5-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-chrysene;quinoline-6-carboxylic acid 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

3,3-dimethyl-2-(3-nitrophenyl)-2,4-dihydro-1H-chrysene;quinoline-6-carboxylic acid
CID 174681588
1-[3-(3,3-dimethyl-2,4-dihydro-1H-chrysen-2-yl)phenyl]-4-methylpiperazine;quinoline-6-carboxylic acid
CID 174670037
3,3-dimethyl-2-phenyl-2,4-dihydro-1H-chrysene
CID 175278468
N-[2-(4,4-dimethyl-2,3-dihydro-1H-chrysen-2-yl)phenyl]-2-fluorobenzamide;quinoline-6-carboxylic acid
CID 174682912
ethane;quinoline-6-carboxylic acid
CID 91364452
1-[3-(3,3-dimethyl-2,4-dihydro-1H-chrysen-2-yl)phenyl]imidazolidin-2-one
CID 174670008
2-phenyl-2,4-dihydro-1H-chrysen-3-one;quinoline
CID 174697932
2-(1,2,3,4-tetrahydrochrysen-2-yl)pyrimidine
CID 174258210
quinoline;1,2,3,4-tetrahydrochrysene
CID 174331390
2-(1,2,3,4-tetrahydrochrysen-2-yl)pyridine
CID 174836526
3-cyclohexyl-2-(5-methylquinolin-6-yl)-1-propylindole-6-carboxylic acid
CID 143615872
phenyl-[(2R)-2-quinolin-6-ylpiperidin-1-yl]methanone
CID 124501089

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclohexyl-5-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-chrysene;quinoline-6-carboxylic acid?
The IUPAC name of 2-(3-cyclohexyl-5-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-chrysene;quinoline-6-carboxylic acid (CID 174681650) is 2-(3-cyclohexyl-5-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-chrysene;quinoline-6-carboxylic acid.
What is the SMILES notation for 2-(3-cyclohexyl-5-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-chrysene;quinoline-6-carboxylic acid?
The canonical SMILES for 2-(3-cyclohexyl-5-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-chrysene;quinoline-6-carboxylic acid is CC1(C)Cc2c(ccc3c2ccc2ccccc23)CC1c1cc(F)cc(C2CCCCC2)c1.O=C(O)c1ccc2ncccc2c1.
What is the InChIKey of 2-(3-cyclohexyl-5-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-chrysene;quinoline-6-carboxylic acid?
The InChIKey is YFSDVIUBJPWGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F.C10H7NO2/c1-32(2)20-30-23(13-15-28-27-11-7-6-10-22(27)12-14-29(28)30)19-31(32)25-16-24(17-26(33)18-25)21-8-4-3-5-9-21;12-10(13)8-3-4-9-7(6-8)2-1-5-11-9/h6-7,10-18,21,31H,3-5,8-9,19-20H2,1-2H3;1-6H,(H,12,13).
What are the key properties of 2-(3-cyclohexyl-5-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-chrysene;quinoline-6-carboxylic acid?
2-(3-cyclohexyl-5-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-chrysene;quinoline-6-carboxylic acid has a molecular weight of 609.79 g/mol, XLogP of 11.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclohexyl-5-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-chrysene;quinoline-6-carboxylic acid is sourced from PubChem (CID 174681650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).