2-octyl-6-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]naphthalene

C35H44 — CID 19912488

IUPAC2-octyl-6-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]naphthalene
SMILESCCCCCCCCc1ccc2cc(C#Cc3ccc(C4CCC(CCC)CC4)cc3)ccc2c1
InChIInChI=1S/C35H44/c1-3-5-6-7-8-9-11-30-18-24-35-27-31(19-25-34(35)26-30)13-12-29-16-22-33(23-17-29)32-20-14-28(10-4-2)15-21-32/h16-19,22-28,32H,3-11,14-15,20-21H2,1-2H3
InChIKeyOCEZUADHWFTGLY-UHFFFAOYSA-N
MW464.74 g/mol
LogP10.22
Rot. Bonds10

About 2-octyl-6-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]naphthalene

2-octyl-6-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]naphthalene (PubChem CID 19912488) has the molecular formula C35H44 and a molecular weight of 464.74 g/mol. Its IUPAC name is 2-octyl-6-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name2-octyl-6-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]naphthalene
PubChem CID19912488
Molecular FormulaC35H44
Molecular Weight464.74 g/mol
Exact Mass464.34
IUPAC Name2-octyl-6-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]naphthalene
SMILESCCCCCCCCc1ccc2cc(C#Cc3ccc(C4CCC(CCC)CC4)cc3)ccc2c1
InChIInChI=1S/C35H44/c1-3-5-6-7-8-9-11-30-18-24-35-27-31(19-25-34(35)26-30)13-12-29-16-22-33(23-17-29)32-20-14-28(10-4-2)15-21-32/h16-19,22-28,32H,3-11,14-15,20-21H2,1-2H3
InChIKeyOCEZUADHWFTGLY-UHFFFAOYSA-N
XLogP10.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.74
LogP ≤ 510.22
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-heptyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]naphthalene
CID 19912316
2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene
CID 19912291
2-butyl-6-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]naphthalene
CID 19912548
1-nonyl-4-(4-propylcyclohexyl)benzene
CID 20683431
1-butyl-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 23391100
1,3-difluoro-2-[2-(4-pentylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene
CID 101164594
2-ethoxy-6-[2-[4-(4-heptylcyclohexyl)phenyl]ethynyl]naphthalene
CID 19912583
1-nonyl-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 20539381
2-butyl-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 19912701
1-fluoro-2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene
CID 139877385
molecular iodine;[4-[2-(4-pentylphenyl)ethynyl]phenyl] prop-2-enoate;[4-(4-propylcyclohexyl)phenyl] prop-2-enoate
CID 161378035
2-heptyl-6-[2-(4-methylphenyl)ethynyl]naphthalene
CID 19912422

Frequently Asked Questions

What is the IUPAC name of 2-octyl-6-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]naphthalene?
The IUPAC name of 2-octyl-6-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]naphthalene (CID 19912488) is 2-octyl-6-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]naphthalene.
What is the SMILES notation for 2-octyl-6-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]naphthalene?
The canonical SMILES for 2-octyl-6-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]naphthalene is CCCCCCCCc1ccc2cc(C#Cc3ccc(C4CCC(CCC)CC4)cc3)ccc2c1.
What is the InChIKey of 2-octyl-6-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]naphthalene?
The InChIKey is OCEZUADHWFTGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44/c1-3-5-6-7-8-9-11-30-18-24-35-27-31(19-25-34(35)26-30)13-12-29-16-22-33(23-17-29)32-20-14-28(10-4-2)15-21-32/h16-19,22-28,32H,3-11,14-15,20-21H2,1-2H3.
What are the key properties of 2-octyl-6-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]naphthalene?
2-octyl-6-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]naphthalene has a molecular weight of 464.74 g/mol, XLogP of 10.22, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyl-6-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]naphthalene is sourced from PubChem (CID 19912488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).