2-[2-(4-butylcyclohexyl)ethyl]-1-fluoro-6-[2-(4-hexylphenyl)ethynyl]naphthalene

C36H45F — CID 139876469

IUPAC2-[2-(4-butylcyclohexyl)ethyl]-1-fluoro-6-[2-(4-hexylphenyl)ethynyl]naphthalene
SMILESCCCCCCc1ccc(C#Cc2ccc3c(F)c(CCC4CCC(CCCC)CC4)ccc3c2)cc1
InChIInChI=1S/C36H45F/c1-3-5-7-8-10-29-13-15-30(16-14-29)19-20-32-22-26-35-34(27-32)25-24-33(36(35)37)23-21-31-17-11-28(12-18-31)9-6-4-2/h13-16,22,24-28,31H,3-12,17-18,21,23H2,1-2H3
InChIKeyVPNSJJNJPYYSNM-UHFFFAOYSA-N
MW496.75 g/mol
LogP10.43
Rot. Bonds11

About 2-[2-(4-butylcyclohexyl)ethyl]-1-fluoro-6-[2-(4-hexylphenyl)ethynyl]naphthalene

2-[2-(4-butylcyclohexyl)ethyl]-1-fluoro-6-[2-(4-hexylphenyl)ethynyl]naphthalene (PubChem CID 139876469) has the molecular formula C36H45F and a molecular weight of 496.75 g/mol. Its IUPAC name is 2-[2-(4-butylcyclohexyl)ethyl]-1-fluoro-6-[2-(4-hexylphenyl)ethynyl]naphthalene.

Molecular Properties

Compound Name2-[2-(4-butylcyclohexyl)ethyl]-1-fluoro-6-[2-(4-hexylphenyl)ethynyl]naphthalene
PubChem CID139876469
Molecular FormulaC36H45F
Molecular Weight496.75 g/mol
Exact Mass496.35
IUPAC Name2-[2-(4-butylcyclohexyl)ethyl]-1-fluoro-6-[2-(4-hexylphenyl)ethynyl]naphthalene
SMILESCCCCCCc1ccc(C#Cc2ccc3c(F)c(CCC4CCC(CCCC)CC4)ccc3c2)cc1
InChIInChI=1S/C36H45F/c1-3-5-7-8-10-29-13-15-30(16-14-29)19-20-32-22-26-35-34(27-32)25-24-33(36(35)37)23-21-31-17-11-28(12-18-31)9-6-4-2/h13-16,22,24-28,31H,3-12,17-18,21,23H2,1-2H3
InChIKeyVPNSJJNJPYYSNM-UHFFFAOYSA-N
XLogP10.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.75
LogP ≤ 510.43
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

1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-[2-(4-methylcyclohexyl)ethyl]naphthalene
CID 139875999
1-fluoro-2-hexyl-6-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876680
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-6-[2-(4-hexylphenyl)ethynyl]-2-propylnaphthalene
CID 139875712
6-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139858313
1-fluoro-2-(4-heptylcyclohexyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876198
6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-[2-(4-methylcyclohexyl)ethyl]naphthalene
CID 139875831
1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-[2-(4-propylphenyl)ethyl]naphthalene
CID 139876368
1-fluoro-2-heptyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876512
2-butyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139876275

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-butylcyclohexyl)ethyl]-1-fluoro-6-[2-(4-hexylphenyl)ethynyl]naphthalene?
The IUPAC name of 2-[2-(4-butylcyclohexyl)ethyl]-1-fluoro-6-[2-(4-hexylphenyl)ethynyl]naphthalene (CID 139876469) is 2-[2-(4-butylcyclohexyl)ethyl]-1-fluoro-6-[2-(4-hexylphenyl)ethynyl]naphthalene.
What is the SMILES notation for 2-[2-(4-butylcyclohexyl)ethyl]-1-fluoro-6-[2-(4-hexylphenyl)ethynyl]naphthalene?
The canonical SMILES for 2-[2-(4-butylcyclohexyl)ethyl]-1-fluoro-6-[2-(4-hexylphenyl)ethynyl]naphthalene is CCCCCCc1ccc(C#Cc2ccc3c(F)c(CCC4CCC(CCCC)CC4)ccc3c2)cc1.
What is the InChIKey of 2-[2-(4-butylcyclohexyl)ethyl]-1-fluoro-6-[2-(4-hexylphenyl)ethynyl]naphthalene?
The InChIKey is VPNSJJNJPYYSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45F/c1-3-5-7-8-10-29-13-15-30(16-14-29)19-20-32-22-26-35-34(27-32)25-24-33(36(35)37)23-21-31-17-11-28(12-18-31)9-6-4-2/h13-16,22,24-28,31H,3-12,17-18,21,23H2,1-2H3.
What are the key properties of 2-[2-(4-butylcyclohexyl)ethyl]-1-fluoro-6-[2-(4-hexylphenyl)ethynyl]naphthalene?
2-[2-(4-butylcyclohexyl)ethyl]-1-fluoro-6-[2-(4-hexylphenyl)ethynyl]naphthalene has a molecular weight of 496.75 g/mol, XLogP of 10.43, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-butylcyclohexyl)ethyl]-1-fluoro-6-[2-(4-hexylphenyl)ethynyl]naphthalene is sourced from PubChem (CID 139876469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).