1-[2-[2-ethynyl-5-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]phenyl]ethyl]cyclohexan-1-ol

C46H54O — CID 162484979

IUPAC1-[2-[2-ethynyl-5-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]phenyl]ethyl]cyclohexan-1-ol
SMILESC#Cc1ccc(CC2CCC(C(C(=C)CCc3ccccc3)c3ccc(C4=CC(C)C=C4)cc3)CC2)cc1CCC1(O)CCCCC1
InChIInChI=1S/C46H54O/c1-4-39-20-18-38(33-44(39)27-30-46(47)28-9-6-10-29-46)32-37-16-21-41(22-17-37)45(35(3)14-15-36-11-7-5-8-12-36)42-25-23-40(24-26-42)43-19-13-34(2)31-43/h1,5,7-8,11-13,18-20,23-26,31,33-34,37,41,45,47H,3,6,9-10,14-17,21-22,27-30,32H2,2H3
InChIKeyHGPWJWYPGXIYDW-UHFFFAOYSA-N
MW622.94 g/mol
LogP11.21
Rot. Bonds12

About 1-[2-[2-ethynyl-5-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]phenyl]ethyl]cyclohexan-1-ol

1-[2-[2-ethynyl-5-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]phenyl]ethyl]cyclohexan-1-ol (PubChem CID 162484979) has the molecular formula C46H54O and a molecular weight of 622.94 g/mol. Its IUPAC name is 1-[2-[2-ethynyl-5-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]phenyl]ethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[2-[2-ethynyl-5-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]phenyl]ethyl]cyclohexan-1-ol
PubChem CID162484979
Molecular FormulaC46H54O
Molecular Weight622.94 g/mol
Exact Mass622.42
IUPAC Name1-[2-[2-ethynyl-5-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]phenyl]ethyl]cyclohexan-1-ol
SMILESC#Cc1ccc(CC2CCC(C(C(=C)CCc3ccccc3)c3ccc(C4=CC(C)C=C4)cc3)CC2)cc1CCC1(O)CCCCC1
InChIInChI=1S/C46H54O/c1-4-39-20-18-38(33-44(39)27-30-46(47)28-9-6-10-29-46)32-37-16-21-41(22-17-37)45(35(3)14-15-36-11-7-5-8-12-36)42-25-23-40(24-26-42)43-19-13-34(2)31-43/h1,5,7-8,11-13,18-20,23-26,31,33-34,37,41,45,47H,3,6,9-10,14-17,21-22,27-30,32H2,2H3
InChIKeyHGPWJWYPGXIYDW-UHFFFAOYSA-N
XLogP11.21
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.94
LogP ≤ 511.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-[2-[2-ethynyl-5-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]phenyl]ethyl]cyclohexan-1-ol?
The IUPAC name of 1-[2-[2-ethynyl-5-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]phenyl]ethyl]cyclohexan-1-ol (CID 162484979) is 1-[2-[2-ethynyl-5-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]phenyl]ethyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[2-[2-ethynyl-5-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]phenyl]ethyl]cyclohexan-1-ol?
The canonical SMILES for 1-[2-[2-ethynyl-5-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]phenyl]ethyl]cyclohexan-1-ol is C#Cc1ccc(CC2CCC(C(C(=C)CCc3ccccc3)c3ccc(C4=CC(C)C=C4)cc3)CC2)cc1CCC1(O)CCCCC1.
What is the InChIKey of 1-[2-[2-ethynyl-5-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]phenyl]ethyl]cyclohexan-1-ol?
The InChIKey is HGPWJWYPGXIYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54O/c1-4-39-20-18-38(33-44(39)27-30-46(47)28-9-6-10-29-46)32-37-16-21-41(22-17-37)45(35(3)14-15-36-11-7-5-8-12-36)42-25-23-40(24-26-42)43-19-13-34(2)31-43/h1,5,7-8,11-13,18-20,23-26,31,33-34,37,41,45,47H,3,6,9-10,14-17,21-22,27-30,32H2,2H3.
What are the key properties of 1-[2-[2-ethynyl-5-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]phenyl]ethyl]cyclohexan-1-ol?
1-[2-[2-ethynyl-5-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]phenyl]ethyl]cyclohexan-1-ol has a molecular weight of 622.94 g/mol, XLogP of 11.21, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-ethynyl-5-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]phenyl]ethyl]cyclohexan-1-ol is sourced from PubChem (CID 162484979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).