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

C44H50 — CID 162484988

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

2-(3,3-dimethylcyclobutyl)-1-ethynyl-4-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]benzene (PubChem CID 162484988) has the molecular formula C44H50 and a molecular weight of 578.88 g/mol. Its IUPAC name is 2-(3,3-dimethylcyclobutyl)-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-dimethylcyclobutyl)-1-ethynyl-4-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]benzene
• PubChem CID: 162484988
• Molecular Formula: C44H50
• Molecular Weight: 578.88 g/mol
• Exact Mass: 578.39
• IUPAC Name: 2-(3,3-dimethylcyclobutyl)-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)cc1C1CC(C)(C)C1
• InChI: InChI=1S/C44H50/c1-6-36-19-17-35(28-42(36)41-29-44(4,5)30-41)27-34-15-20-38(21-16-34)43(32(3)13-14-33-10-8-7-9-11-33)39-24-22-37(23-25-39)40-18-12-31(2)26-40/h1,7-12,17-19,22-26,28,31,34,38,41,43H,3,13-16,20-21,27,29-30H2,2,4-5H3
• InChIKey: GSFNFGOSKRDPLE-UHFFFAOYSA-N
• XLogP: 11.48
• TPSA: 0.00 Ų
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.88
LogP ≤ 5	11.48
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-dimethylcyclobutyl)-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-dimethylcyclobutyl)-1-ethynyl-4-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]benzene (CID 162484988) is 2-(3,3-dimethylcyclobutyl)-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-dimethylcyclobutyl)-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-dimethylcyclobutyl)-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)cc1C1CC(C)(C)C1.

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

The InChIKey is GSFNFGOSKRDPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50/c1-6-36-19-17-35(28-42(36)41-29-44(4,5)30-41)27-34-15-20-38(21-16-34)43(32(3)13-14-33-10-8-7-9-11-33)39-24-22-37(23-25-39)40-18-12-31(2)26-40/h1,7-12,17-19,22-26,28,31,34,38,41,43H,3,13-16,20-21,27,29-30H2,2,4-5H3.

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

2-(3,3-dimethylcyclobutyl)-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 578.88 g/mol, XLogP of 11.48, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,3-dimethylcyclobutyl)-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 162484988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).