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

C44H46 — CID 162484865

IUPAC1-ethynyl-2-(3-methylcyclopenta-1,3-dien-1-yl)-4-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]benzene
SMILESC#Cc1ccc(CC2CCC(C(C(=C)CCc3ccccc3)c3ccc(C4=CC(C)C=C4)cc3)CC2)cc1C1=CC(C)=CC1
InChIInChI=1S/C44H46/c1-5-37-20-17-36(30-43(37)42-19-12-32(3)28-42)29-35-15-21-39(22-16-35)44(33(4)13-14-34-9-7-6-8-10-34)40-25-23-38(24-26-40)41-18-11-31(2)27-41/h1,6-12,17-18,20,23-28,30-31,35,39,44H,4,13-16,19,21-22,29H2,2-3H3
InChIKeyLZEMTIGXRGUKHZ-UHFFFAOYSA-N
MW574.85 g/mol
LogP11.31
Rot. Bonds10

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

1-ethynyl-2-(3-methylcyclopenta-1,3-dien-1-yl)-4-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]benzene (PubChem CID 162484865) has the molecular formula C44H46 and a molecular weight of 574.85 g/mol. Its IUPAC name is 1-ethynyl-2-(3-methylcyclopenta-1,3-dien-1-yl)-4-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]benzene.

Molecular Properties

Compound Name1-ethynyl-2-(3-methylcyclopenta-1,3-dien-1-yl)-4-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]benzene
PubChem CID162484865
Molecular FormulaC44H46
Molecular Weight574.85 g/mol
Exact Mass574.36
IUPAC Name1-ethynyl-2-(3-methylcyclopenta-1,3-dien-1-yl)-4-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]benzene
SMILESC#Cc1ccc(CC2CCC(C(C(=C)CCc3ccccc3)c3ccc(C4=CC(C)C=C4)cc3)CC2)cc1C1=CC(C)=CC1
InChIInChI=1S/C44H46/c1-5-37-20-17-36(30-43(37)42-19-12-32(3)28-42)29-35-15-21-39(22-16-35)44(33(4)13-14-34-9-7-6-8-10-34)40-25-23-38(24-26-40)41-18-11-31(2)27-41/h1,6-12,17-18,20,23-28,30-31,35,39,44H,4,13-16,19,21-22,29H2,2-3H3
InChIKeyLZEMTIGXRGUKHZ-UHFFFAOYSA-N
XLogP11.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.85
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-2-(3-methylcyclopenta-1,3-dien-1-yl)-4-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]benzene?
The IUPAC name of 1-ethynyl-2-(3-methylcyclopenta-1,3-dien-1-yl)-4-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]benzene (CID 162484865) is 1-ethynyl-2-(3-methylcyclopenta-1,3-dien-1-yl)-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 1-ethynyl-2-(3-methylcyclopenta-1,3-dien-1-yl)-4-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]benzene?
The canonical SMILES for 1-ethynyl-2-(3-methylcyclopenta-1,3-dien-1-yl)-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)cc1C1=CC(C)=CC1.
What is the InChIKey of 1-ethynyl-2-(3-methylcyclopenta-1,3-dien-1-yl)-4-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]benzene?
The InChIKey is LZEMTIGXRGUKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46/c1-5-37-20-17-36(30-43(37)42-19-12-32(3)28-42)29-35-15-21-39(22-16-35)44(33(4)13-14-34-9-7-6-8-10-34)40-25-23-38(24-26-40)41-18-11-31(2)27-41/h1,6-12,17-18,20,23-28,30-31,35,39,44H,4,13-16,19,21-22,29H2,2-3H3.
What are the key properties of 1-ethynyl-2-(3-methylcyclopenta-1,3-dien-1-yl)-4-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]benzene?
1-ethynyl-2-(3-methylcyclopenta-1,3-dien-1-yl)-4-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]benzene has a molecular weight of 574.85 g/mol, XLogP of 11.31, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-2-(3-methylcyclopenta-1,3-dien-1-yl)-4-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]benzene is sourced from PubChem (CID 162484865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).