2-heptyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]naphthalene

C36H46 — CID 19912316

IUPAC2-heptyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]naphthalene
SMILESCCCCCCCc1ccc2cc(C#Cc3ccc(C4CCC(CCCCC)CC4)cc3)ccc2c1
InChIInChI=1S/C36H46/c1-3-5-7-8-10-12-31-19-25-36-28-32(20-26-35(36)27-31)14-13-30-17-23-34(24-18-30)33-21-15-29(16-22-33)11-9-6-4-2/h17-20,23-29,33H,3-12,15-16,21-22H2,1-2H3
InChIKeyUYXWCQFOHPJNFH-UHFFFAOYSA-N
MW478.76 g/mol
LogP10.61
Rot. Bonds11

About 2-heptyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]naphthalene

2-heptyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]naphthalene (PubChem CID 19912316) has the molecular formula C36H46 and a molecular weight of 478.76 g/mol. Its IUPAC name is 2-heptyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name2-heptyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]naphthalene
PubChem CID19912316
Molecular FormulaC36H46
Molecular Weight478.76 g/mol
Exact Mass478.36
IUPAC Name2-heptyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]naphthalene
SMILESCCCCCCCc1ccc2cc(C#Cc3ccc(C4CCC(CCCCC)CC4)cc3)ccc2c1
InChIInChI=1S/C36H46/c1-3-5-7-8-10-12-31-19-25-36-28-32(20-26-35(36)27-31)14-13-30-17-23-34(24-18-30)33-21-15-29(16-22-33)11-9-6-4-2/h17-20,23-29,33H,3-12,15-16,21-22H2,1-2H3
InChIKeyUYXWCQFOHPJNFH-UHFFFAOYSA-N
XLogP10.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.76
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene
CID 19912291
2-octyl-6-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]naphthalene
CID 19912488
1-butyl-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 23391100
2-butyl-6-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]naphthalene
CID 19912548
2-ethoxy-6-[2-[4-(4-heptylcyclohexyl)phenyl]ethynyl]naphthalene
CID 19912583
1-fluoro-2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene
CID 139877385
5-hexyl-2-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]pyrimidine
CID 19984809
1-fluoro-2-(4-heptylcyclohexyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876198
1-heptyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20538951
1-nonyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 22008062
1-dodecyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539025
1-hexyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20539243

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]naphthalene?
The IUPAC name of 2-heptyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]naphthalene (CID 19912316) is 2-heptyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]naphthalene.
What is the SMILES notation for 2-heptyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]naphthalene?
The canonical SMILES for 2-heptyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]naphthalene is CCCCCCCc1ccc2cc(C#Cc3ccc(C4CCC(CCCCC)CC4)cc3)ccc2c1.
What is the InChIKey of 2-heptyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]naphthalene?
The InChIKey is UYXWCQFOHPJNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46/c1-3-5-7-8-10-12-31-19-25-36-28-32(20-26-35(36)27-31)14-13-30-17-23-34(24-18-30)33-21-15-29(16-22-33)11-9-6-4-2/h17-20,23-29,33H,3-12,15-16,21-22H2,1-2H3.
What are the key properties of 2-heptyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]naphthalene?
2-heptyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]naphthalene has a molecular weight of 478.76 g/mol, XLogP of 10.61, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]naphthalene is sourced from PubChem (CID 19912316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).