2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylcyclohexyl)phenyl]benzene;[4-(4-methylcyclohexyl)phenyl] 3,4,5-trimethylbenzoate;molecular hydrogen;1,2,3-trimethyl-5-[(4-methylcyclohexyl)methyl]benzene

C66H95FO2 — CID 158581176

About 2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylcyclohexyl)phenyl]benzene;[4-(4-methylcyclohexyl)phenyl] 3,4,5-trimethylbenzoate;molecular hydrogen;1,2,3-trimethyl-5-[(4-methylcyclohexyl)methyl]benzene

2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylcyclohexyl)phenyl]benzene;[4-(4-methylcyclohexyl)phenyl] 3,4,5-trimethylbenzoate;molecular hydrogen;1,2,3-trimethyl-5-[(4-methylcyclohexyl)methyl]benzene (PubChem CID 158581176) has the molecular formula C66H95FO2 and a molecular weight of 939.48 g/mol. Its IUPAC name is 2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylcyclohexyl)phenyl]benzene;[4-(4-methylcyclohexyl)phenyl] 3,4,5-trimethylbenzoate;molecular hydrogen;1,2,3-trimethyl-5-[(4-methylcyclohexyl)methyl]benzene.

Molecular Properties

• Compound Name: 2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylcyclohexyl)phenyl]benzene;[4-(4-methylcyclohexyl)phenyl] 3,4,5-trimethylbenzoate;molecular hydrogen;1,2,3-trimethyl-5-[(4-methylcyclohexyl)methyl]benzene
• PubChem CID: 158581176
• Molecular Formula: C66H95FO2
• Molecular Weight: 939.48 g/mol
• Exact Mass: 938.73
• IUPAC Name: 2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylcyclohexyl)phenyl]benzene;[4-(4-methylcyclohexyl)phenyl] 3,4,5-trimethylbenzoate;molecular hydrogen;1,2,3-trimethyl-5-[(4-methylcyclohexyl)methyl]benzene
• SMILES: CC1CCC(c2ccc(-c3ccc(C4CCC(C)CC4)cc3F)cc2)CC1.Cc1cc(C(=O)Oc2ccc(C3CCC(C)CC3)cc2)cc(C)c1C.Cc1cc(CC2CCC(C)CC2)cc(C)c1C.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C26H33F.C23H28O2.C17H26.4H2/c1-18-3-7-20(8-4-18)21-11-13-23(14-12-21)25-16-15-24(17-26(25)27)22-9-5-19(2)6-10-22;1-15-5-7-19(8-6-15)20-9-11-22(12-10-20)25-23(24)21-13-16(2)18(4)17(3)14-21;1-12-5-7-16(8-6-12)11-17-9-13(2)15(4)14(3)10-17;;;;/h11-20,22H,3-10H2,1-2H3;9-15,19H,5-8H2,1-4H3;9-10,12,16H,5-8,11H2,1-4H3;4*1H
• InChIKey: HTGPKODSZSLKJF-UHFFFAOYSA-N
• XLogP: 20.17
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.48
LogP ≤ 5	20.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylcyclohexyl)phenyl]benzene;[4-(4-methylcyclohexyl)phenyl] 3,4,5-trimethylbenzoate;molecular hydrogen;1,2,3-trimethyl-5-[(4-methylcyclohexyl)methyl]benzene?

The IUPAC name of 2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylcyclohexyl)phenyl]benzene;[4-(4-methylcyclohexyl)phenyl] 3,4,5-trimethylbenzoate;molecular hydrogen;1,2,3-trimethyl-5-[(4-methylcyclohexyl)methyl]benzene (CID 158581176) is 2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylcyclohexyl)phenyl]benzene;[4-(4-methylcyclohexyl)phenyl] 3,4,5-trimethylbenzoate;molecular hydrogen;1,2,3-trimethyl-5-[(4-methylcyclohexyl)methyl]benzene.

What is the SMILES notation for 2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylcyclohexyl)phenyl]benzene;[4-(4-methylcyclohexyl)phenyl] 3,4,5-trimethylbenzoate;molecular hydrogen;1,2,3-trimethyl-5-[(4-methylcyclohexyl)methyl]benzene?

The canonical SMILES for 2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylcyclohexyl)phenyl]benzene;[4-(4-methylcyclohexyl)phenyl] 3,4,5-trimethylbenzoate;molecular hydrogen;1,2,3-trimethyl-5-[(4-methylcyclohexyl)methyl]benzene is CC1CCC(c2ccc(-c3ccc(C4CCC(C)CC4)cc3F)cc2)CC1.Cc1cc(C(=O)Oc2ccc(C3CCC(C)CC3)cc2)cc(C)c1C.Cc1cc(CC2CCC(C)CC2)cc(C)c1C.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylcyclohexyl)phenyl]benzene;[4-(4-methylcyclohexyl)phenyl] 3,4,5-trimethylbenzoate;molecular hydrogen;1,2,3-trimethyl-5-[(4-methylcyclohexyl)methyl]benzene?

The InChIKey is HTGPKODSZSLKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F.C23H28O2.C17H26.4H2/c1-18-3-7-20(8-4-18)21-11-13-23(14-12-21)25-16-15-24(17-26(25)27)22-9-5-19(2)6-10-22;1-15-5-7-19(8-6-15)20-9-11-22(12-10-20)25-23(24)21-13-16(2)18(4)17(3)14-21;1-12-5-7-16(8-6-12)11-17-9-13(2)15(4)14(3)10-17;;;;/h11-20,22H,3-10H2,1-2H3;9-15,19H,5-8H2,1-4H3;9-10,12,16H,5-8,11H2,1-4H3;4*1H.

What are the key properties of 2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylcyclohexyl)phenyl]benzene;[4-(4-methylcyclohexyl)phenyl] 3,4,5-trimethylbenzoate;molecular hydrogen;1,2,3-trimethyl-5-[(4-methylcyclohexyl)methyl]benzene?

2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylcyclohexyl)phenyl]benzene;[4-(4-methylcyclohexyl)phenyl] 3,4,5-trimethylbenzoate;molecular hydrogen;1,2,3-trimethyl-5-[(4-methylcyclohexyl)methyl]benzene has a molecular weight of 939.48 g/mol, XLogP of 20.17, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylcyclohexyl)phenyl]benzene;[4-(4-methylcyclohexyl)phenyl] 3,4,5-trimethylbenzoate;molecular hydrogen;1,2,3-trimethyl-5-[(4-methylcyclohexyl)methyl]benzene is sourced from PubChem (CID 158581176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).