2-(3,3-dimethylbutyl)-1-ethynyl-4-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]benzene

C44H52 — CID 162485030

About 2-(3,3-dimethylbutyl)-1-ethynyl-4-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]benzene

2-(3,3-dimethylbutyl)-1-ethynyl-4-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]benzene (PubChem CID 162485030) has the molecular formula C44H52 and a molecular weight of 580.90 g/mol. Its IUPAC name is 2-(3,3-dimethylbutyl)-1-ethynyl-4-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]benzene.

Molecular Properties

• Compound Name: 2-(3,3-dimethylbutyl)-1-ethynyl-4-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]benzene
• PubChem CID: 162485030
• Molecular Formula: C44H52
• Molecular Weight: 580.90 g/mol
• Exact Mass: 580.41
• IUPAC Name: 2-(3,3-dimethylbutyl)-1-ethynyl-4-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]benzene
• SMILES: C#Cc1ccc(CC2CCC(C(C(=C)CCc3ccccc3)c3ccc(C4=CC(C)C=C4)cc3)CC2)cc1CCC(C)(C)C
• InChI: InChI=1S/C44H52/c1-7-37-20-18-36(31-42(37)27-28-44(4,5)6)30-35-16-21-39(22-17-35)43(33(3)14-15-34-11-9-8-10-12-34)40-25-23-38(24-26-40)41-19-13-32(2)29-41/h1,8-13,18-20,23-26,29,31-32,35,39,43H,3,14-17,21-22,27-28,30H2,2,4-6H3
• InChIKey: KCRHHSPXNCNACU-UHFFFAOYSA-N
• XLogP: 11.56
• TPSA: 0.00 Ų
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.90
LogP ≤ 5	11.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutyl)-1-ethynyl-4-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]benzene?

The IUPAC name of 2-(3,3-dimethylbutyl)-1-ethynyl-4-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]benzene (CID 162485030) is 2-(3,3-dimethylbutyl)-1-ethynyl-4-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]benzene.

What is the SMILES notation for 2-(3,3-dimethylbutyl)-1-ethynyl-4-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]benzene?

The canonical SMILES for 2-(3,3-dimethylbutyl)-1-ethynyl-4-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]benzene is C#Cc1ccc(CC2CCC(C(C(=C)CCc3ccccc3)c3ccc(C4=CC(C)C=C4)cc3)CC2)cc1CCC(C)(C)C.

What is the InChIKey of 2-(3,3-dimethylbutyl)-1-ethynyl-4-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]benzene?

The InChIKey is KCRHHSPXNCNACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52/c1-7-37-20-18-36(31-42(37)27-28-44(4,5)6)30-35-16-21-39(22-17-35)43(33(3)14-15-34-11-9-8-10-12-34)40-25-23-38(24-26-40)41-19-13-32(2)29-41/h1,8-13,18-20,23-26,29,31-32,35,39,43H,3,14-17,21-22,27-28,30H2,2,4-6H3.

What are the key properties of 2-(3,3-dimethylbutyl)-1-ethynyl-4-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]benzene?

2-(3,3-dimethylbutyl)-1-ethynyl-4-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]benzene has a molecular weight of 580.90 g/mol, XLogP of 11.56, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,3-dimethylbutyl)-1-ethynyl-4-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]benzene is sourced from PubChem (CID 162485030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).