2-butyl-6-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]naphthalene

C29H32 — CID 19912548

IUPAC2-butyl-6-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]naphthalene
SMILESCCCCc1ccc2cc(C#Cc3ccc(C4CCC(C)CC4)cc3)ccc2c1
InChIInChI=1S/C29H32/c1-3-4-5-24-12-18-29-21-25(13-19-28(29)20-24)9-8-23-10-16-27(17-11-23)26-14-6-22(2)7-15-26/h10-13,16-22,26H,3-7,14-15H2,1-2H3
InChIKeyCRUSTQUPRTZBIW-UHFFFAOYSA-N
MW380.58 g/mol
LogP7.88
Rot. Bonds4

About 2-butyl-6-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]naphthalene

2-butyl-6-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]naphthalene (PubChem CID 19912548) has the molecular formula C29H32 and a molecular weight of 380.58 g/mol. Its IUPAC name is 2-butyl-6-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name2-butyl-6-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]naphthalene
PubChem CID19912548
Molecular FormulaC29H32
Molecular Weight380.58 g/mol
Exact Mass380.25
IUPAC Name2-butyl-6-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]naphthalene
SMILESCCCCc1ccc2cc(C#Cc3ccc(C4CCC(C)CC4)cc3)ccc2c1
InChIInChI=1S/C29H32/c1-3-4-5-24-12-18-29-21-25(13-19-28(29)20-24)9-8-23-10-16-27(17-11-23)26-14-6-22(2)7-15-26/h10-13,16-22,26H,3-7,14-15H2,1-2H3
InChIKeyCRUSTQUPRTZBIW-UHFFFAOYSA-N
XLogP7.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.58
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-heptyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]naphthalene
CID 19912316
2-octyl-6-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]naphthalene
CID 19912488
2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene
CID 19912291
2-(4-methylcyclohexyl)-6-pentylnaphthalene
CID 20500456
2-butyl-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 19912701
2-butyl-6-[2-(4-propylphenyl)ethynyl]naphthalene
CID 19912364
1-fluoro-6-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]-2-pentylnaphthalene
CID 139877253
1-fluoro-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene
CID 139876573
1-butyl-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 23391100
1-butyl-4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]benzene
CID 19983873
2-heptyl-6-[2-(4-methylphenyl)ethynyl]naphthalene
CID 19912422
2-ethyl-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 19912588

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]naphthalene?
The IUPAC name of 2-butyl-6-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]naphthalene (CID 19912548) is 2-butyl-6-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]naphthalene.
What is the SMILES notation for 2-butyl-6-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]naphthalene?
The canonical SMILES for 2-butyl-6-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]naphthalene is CCCCc1ccc2cc(C#Cc3ccc(C4CCC(C)CC4)cc3)ccc2c1.
What is the InChIKey of 2-butyl-6-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]naphthalene?
The InChIKey is CRUSTQUPRTZBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32/c1-3-4-5-24-12-18-29-21-25(13-19-28(29)20-24)9-8-23-10-16-27(17-11-23)26-14-6-22(2)7-15-26/h10-13,16-22,26H,3-7,14-15H2,1-2H3.
What are the key properties of 2-butyl-6-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]naphthalene?
2-butyl-6-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]naphthalene has a molecular weight of 380.58 g/mol, XLogP of 7.88, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]naphthalene is sourced from PubChem (CID 19912548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).