2-[2-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3-dimethyl-5-[(4-methylcyclohexyl)methyl]benzene

C33H33F — CID 21359913

About 2-[2-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3-dimethyl-5-[(4-methylcyclohexyl)methyl]benzene

2-[2-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3-dimethyl-5-[(4-methylcyclohexyl)methyl]benzene (PubChem CID 21359913) has the molecular formula C33H33F and a molecular weight of 448.63 g/mol. Its IUPAC name is 2-[2-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3-dimethyl-5-[(4-methylcyclohexyl)methyl]benzene.

Molecular Properties

• Compound Name: 2-[2-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3-dimethyl-5-[(4-methylcyclohexyl)methyl]benzene
• PubChem CID: 21359913
• Molecular Formula: C33H33F
• Molecular Weight: 448.63 g/mol
• Exact Mass: 448.26
• IUPAC Name: 2-[2-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3-dimethyl-5-[(4-methylcyclohexyl)methyl]benzene
• SMILES: Cc1ccc(C#Cc2ccc(C#Cc3c(C)cc(CC4CCC(C)CC4)cc3C)cc2)cc1F
• InChI: InChI=1S/C33H33F/c1-23-5-8-29(9-6-23)21-31-19-25(3)32(26(4)20-31)18-17-28-13-11-27(12-14-28)15-16-30-10-7-24(2)33(34)22-30/h7,10-14,19-20,22-23,29H,5-6,8-9,21H2,1-4H3
• InChIKey: XBFSQEZHBNYUCR-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.63
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3-dimethyl-5-[(4-methylcyclohexyl)methyl]benzene?

The IUPAC name of 2-[2-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3-dimethyl-5-[(4-methylcyclohexyl)methyl]benzene (CID 21359913) is 2-[2-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3-dimethyl-5-[(4-methylcyclohexyl)methyl]benzene.

What is the SMILES notation for 2-[2-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3-dimethyl-5-[(4-methylcyclohexyl)methyl]benzene?

The canonical SMILES for 2-[2-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3-dimethyl-5-[(4-methylcyclohexyl)methyl]benzene is Cc1ccc(C#Cc2ccc(C#Cc3c(C)cc(CC4CCC(C)CC4)cc3C)cc2)cc1F.

What is the InChIKey of 2-[2-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3-dimethyl-5-[(4-methylcyclohexyl)methyl]benzene?

The InChIKey is XBFSQEZHBNYUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F/c1-23-5-8-29(9-6-23)21-31-19-25(3)32(26(4)20-31)18-17-28-13-11-27(12-14-28)15-16-30-10-7-24(2)33(34)22-30/h7,10-14,19-20,22-23,29H,5-6,8-9,21H2,1-4H3.

What are the key properties of 2-[2-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3-dimethyl-5-[(4-methylcyclohexyl)methyl]benzene?

2-[2-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3-dimethyl-5-[(4-methylcyclohexyl)methyl]benzene has a molecular weight of 448.63 g/mol, XLogP of 7.92, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3-dimethyl-5-[(4-methylcyclohexyl)methyl]benzene is sourced from PubChem (CID 21359913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).