1-fluoro-2-hexyl-6-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene

C35H43F — CID 139876680

IUPAC1-fluoro-2-hexyl-6-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
SMILESCCCCCCc1ccc2cc(C#Cc3ccc(CCC4CCC(CCC)CC4)cc3)ccc2c1F
InChIInChI=1S/C35H43F/c1-3-5-6-7-9-32-23-24-33-26-31(22-25-34(33)35(32)36)21-20-30-18-16-29(17-19-30)15-14-28-12-10-27(8-4-2)11-13-28/h16-19,22-28H,3-15H2,1-2H3
InChIKeyRVSYEYLOAPRKGP-UHFFFAOYSA-N
MW482.73 g/mol
LogP10.04
Rot. Bonds10

About 1-fluoro-2-hexyl-6-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene

1-fluoro-2-hexyl-6-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene (PubChem CID 139876680) has the molecular formula C35H43F and a molecular weight of 482.73 g/mol. Its IUPAC name is 1-fluoro-2-hexyl-6-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name1-fluoro-2-hexyl-6-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
PubChem CID139876680
Molecular FormulaC35H43F
Molecular Weight482.73 g/mol
Exact Mass482.33
IUPAC Name1-fluoro-2-hexyl-6-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
SMILESCCCCCCc1ccc2cc(C#Cc3ccc(CCC4CCC(CCC)CC4)cc3)ccc2c1F
InChIInChI=1S/C35H43F/c1-3-5-6-7-9-32-23-24-33-26-31(22-25-34(33)35(32)36)21-20-30-18-16-29(17-19-30)15-14-28-12-10-27(8-4-2)11-13-28/h16-19,22-28H,3-15H2,1-2H3
InChIKeyRVSYEYLOAPRKGP-UHFFFAOYSA-N
XLogP10.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.73
LogP ≤ 510.04
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-butylcyclohexyl)ethyl]-1-fluoro-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 139876469
1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-[2-(4-methylcyclohexyl)ethyl]naphthalene
CID 139875999
6-[2-(4-butylphenyl)ethynyl]-2-[2-(4-ethylcyclohexyl)ethyl]-1-fluoronaphthalene
CID 139876484
6-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-2-ethyl-1-fluoronaphthalene
CID 139876991
1-fluoro-6-[2-[4-[2-(4-hexylphenyl)ethyl]phenyl]ethynyl]-2-pentylnaphthalene
CID 139877511
1-fluoro-2-heptyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876512
1-fluoro-2-pentyl-6-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]naphthalene
CID 139861681
1-fluoro-6-heptyl-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876314
1-fluoro-2-pentyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139877137
1-fluoro-2-pentyl-6-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]naphthalene
CID 139861477
6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-heptylnaphthalene
CID 139876124
1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-propylnaphthalene
CID 139875712

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-hexyl-6-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene?
The IUPAC name of 1-fluoro-2-hexyl-6-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene (CID 139876680) is 1-fluoro-2-hexyl-6-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene.
What is the SMILES notation for 1-fluoro-2-hexyl-6-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene?
The canonical SMILES for 1-fluoro-2-hexyl-6-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene is CCCCCCc1ccc2cc(C#Cc3ccc(CCC4CCC(CCC)CC4)cc3)ccc2c1F.
What is the InChIKey of 1-fluoro-2-hexyl-6-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene?
The InChIKey is RVSYEYLOAPRKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43F/c1-3-5-6-7-9-32-23-24-33-26-31(22-25-34(33)35(32)36)21-20-30-18-16-29(17-19-30)15-14-28-12-10-27(8-4-2)11-13-28/h16-19,22-28H,3-15H2,1-2H3.
What are the key properties of 1-fluoro-2-hexyl-6-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene?
1-fluoro-2-hexyl-6-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene has a molecular weight of 482.73 g/mol, XLogP of 10.04, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-hexyl-6-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139876680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).