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

C33H33F — CID 21360213

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

5-[2-[4-[2-[2-fluoro-4-[(4-methylcyclohexyl)methyl]phenyl]ethynyl]phenyl]ethynyl]-1,2,3-trimethylbenzene (PubChem CID 21360213) has the molecular formula C33H33F and a molecular weight of 448.63 g/mol. Its IUPAC name is 5-[2-[4-[2-[2-fluoro-4-[(4-methylcyclohexyl)methyl]phenyl]ethynyl]phenyl]ethynyl]-1,2,3-trimethylbenzene.

Molecular Properties

• Compound Name: 5-[2-[4-[2-[2-fluoro-4-[(4-methylcyclohexyl)methyl]phenyl]ethynyl]phenyl]ethynyl]-1,2,3-trimethylbenzene
• PubChem CID: 21360213
• Molecular Formula: C33H33F
• Molecular Weight: 448.63 g/mol
• Exact Mass: 448.26
• IUPAC Name: 5-[2-[4-[2-[2-fluoro-4-[(4-methylcyclohexyl)methyl]phenyl]ethynyl]phenyl]ethynyl]-1,2,3-trimethylbenzene
• SMILES: Cc1cc(C#Cc2ccc(C#Cc3ccc(CC4CCC(C)CC4)cc3F)cc2)cc(C)c1C
• InChI: InChI=1S/C33H33F/c1-23-5-7-29(8-6-23)21-31-16-18-32(33(34)22-31)17-15-28-11-9-27(10-12-28)13-14-30-19-24(2)26(4)25(3)20-30/h9-12,16,18-20,22-23,29H,5-8,21H2,1-4H3
• InChIKey: LSAQUKGJNIXSFZ-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 5-[2-[4-[2-[2-fluoro-4-[(4-methylcyclohexyl)methyl]phenyl]ethynyl]phenyl]ethynyl]-1,2,3-trimethylbenzene?

The IUPAC name of 5-[2-[4-[2-[2-fluoro-4-[(4-methylcyclohexyl)methyl]phenyl]ethynyl]phenyl]ethynyl]-1,2,3-trimethylbenzene (CID 21360213) is 5-[2-[4-[2-[2-fluoro-4-[(4-methylcyclohexyl)methyl]phenyl]ethynyl]phenyl]ethynyl]-1,2,3-trimethylbenzene.

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

The canonical SMILES for 5-[2-[4-[2-[2-fluoro-4-[(4-methylcyclohexyl)methyl]phenyl]ethynyl]phenyl]ethynyl]-1,2,3-trimethylbenzene is Cc1cc(C#Cc2ccc(C#Cc3ccc(CC4CCC(C)CC4)cc3F)cc2)cc(C)c1C.

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

The InChIKey is LSAQUKGJNIXSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F/c1-23-5-7-29(8-6-23)21-31-16-18-32(33(34)22-31)17-15-28-11-9-27(10-12-28)13-14-30-19-24(2)26(4)25(3)20-30/h9-12,16,18-20,22-23,29H,5-8,21H2,1-4H3.

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

5-[2-[4-[2-[2-fluoro-4-[(4-methylcyclohexyl)methyl]phenyl]ethynyl]phenyl]ethynyl]-1,2,3-trimethylbenzene 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 5-[2-[4-[2-[2-fluoro-4-[(4-methylcyclohexyl)methyl]phenyl]ethynyl]phenyl]ethynyl]-1,2,3-trimethylbenzene is sourced from PubChem (CID 21360213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).