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

C33H34 — CID 21359772

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

1,3-dimethyl-5-[(4-methylcyclohexyl)methyl]-2-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene (PubChem CID 21359772) has the molecular formula C33H34 and a molecular weight of 430.64 g/mol. Its IUPAC name is 1,3-dimethyl-5-[(4-methylcyclohexyl)methyl]-2-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene.

Molecular Properties

• Compound Name: 1,3-dimethyl-5-[(4-methylcyclohexyl)methyl]-2-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene
• PubChem CID: 21359772
• Molecular Formula: C33H34
• Molecular Weight: 430.64 g/mol
• Exact Mass: 430.27
• IUPAC Name: 1,3-dimethyl-5-[(4-methylcyclohexyl)methyl]-2-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene
• SMILES: Cc1ccc(C#Cc2ccc(C#Cc3c(C)cc(CC4CCC(C)CC4)cc3C)cc2)cc1
• InChI: InChI=1S/C33H34/c1-24-5-9-28(10-6-24)13-14-29-15-17-30(18-16-29)19-20-33-26(3)21-32(22-27(33)4)23-31-11-7-25(2)8-12-31/h5-6,9-10,15-18,21-22,25,31H,7-8,11-12,23H2,1-4H3
• InChIKey: SBQITNOALKWICA-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.64
LogP ≤ 5	7.78
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 1,3-dimethyl-5-[(4-methylcyclohexyl)methyl]-2-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene?

The IUPAC name of 1,3-dimethyl-5-[(4-methylcyclohexyl)methyl]-2-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene (CID 21359772) is 1,3-dimethyl-5-[(4-methylcyclohexyl)methyl]-2-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene.

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

The canonical SMILES for 1,3-dimethyl-5-[(4-methylcyclohexyl)methyl]-2-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene is Cc1ccc(C#Cc2ccc(C#Cc3c(C)cc(CC4CCC(C)CC4)cc3C)cc2)cc1.

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

The InChIKey is SBQITNOALKWICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34/c1-24-5-9-28(10-6-24)13-14-29-15-17-30(18-16-29)19-20-33-26(3)21-32(22-27(33)4)23-31-11-7-25(2)8-12-31/h5-6,9-10,15-18,21-22,25,31H,7-8,11-12,23H2,1-4H3.

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

1,3-dimethyl-5-[(4-methylcyclohexyl)methyl]-2-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene has a molecular weight of 430.64 g/mol, XLogP of 7.78, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethyl-5-[(4-methylcyclohexyl)methyl]-2-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene is sourced from PubChem (CID 21359772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).