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

C33H39F — CID 139875999

IUPAC1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-[2-(4-methylcyclohexyl)ethyl]naphthalene
SMILESCCCCCCc1ccc(C#Cc2ccc3c(F)c(CCC4CCC(C)CC4)ccc3c2)cc1
InChIInChI=1S/C33H39F/c1-3-4-5-6-7-26-12-14-28(15-13-26)16-17-29-19-23-32-31(24-29)22-21-30(33(32)34)20-18-27-10-8-25(2)9-11-27/h12-15,19,21-25,27H,3-11,18,20H2,1-2H3
InChIKeyDVNPJJIFHBZEPF-UHFFFAOYSA-N
MW454.67 g/mol
LogP9.26
Rot. Bonds8

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

1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-[2-(4-methylcyclohexyl)ethyl]naphthalene (PubChem CID 139875999) has the molecular formula C33H39F and a molecular weight of 454.67 g/mol. Its IUPAC name is 1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-[2-(4-methylcyclohexyl)ethyl]naphthalene.

Molecular Properties

Compound Name1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-[2-(4-methylcyclohexyl)ethyl]naphthalene
PubChem CID139875999
Molecular FormulaC33H39F
Molecular Weight454.67 g/mol
Exact Mass454.30
IUPAC Name1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-[2-(4-methylcyclohexyl)ethyl]naphthalene
SMILESCCCCCCc1ccc(C#Cc2ccc3c(F)c(CCC4CCC(C)CC4)ccc3c2)cc1
InChIInChI=1S/C33H39F/c1-3-4-5-6-7-26-12-14-28(15-13-26)16-17-29-19-23-32-31(24-29)22-21-30(33(32)34)20-18-27-10-8-25(2)9-11-27/h12-15,19,21-25,27H,3-11,18,20H2,1-2H3
InChIKeyDVNPJJIFHBZEPF-UHFFFAOYSA-N
XLogP9.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.67
LogP ≤ 59.26
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-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-ethylphenyl)ethynyl]-1-fluoro-2-[2-(4-methylcyclohexyl)ethyl]naphthalene
CID 139875831
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]-2-ethyl-1-fluoronaphthalene
CID 139876991
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
1-fluoro-2-(4-heptylcyclohexyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876198
2-butyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139876275
1-fluoro-2-pentyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139877137

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-[2-(4-methylcyclohexyl)ethyl]naphthalene?
The IUPAC name of 1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-[2-(4-methylcyclohexyl)ethyl]naphthalene (CID 139875999) is 1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-[2-(4-methylcyclohexyl)ethyl]naphthalene.
What is the SMILES notation for 1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-[2-(4-methylcyclohexyl)ethyl]naphthalene?
The canonical SMILES for 1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-[2-(4-methylcyclohexyl)ethyl]naphthalene is CCCCCCc1ccc(C#Cc2ccc3c(F)c(CCC4CCC(C)CC4)ccc3c2)cc1.
What is the InChIKey of 1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-[2-(4-methylcyclohexyl)ethyl]naphthalene?
The InChIKey is DVNPJJIFHBZEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F/c1-3-4-5-6-7-26-12-14-28(15-13-26)16-17-29-19-23-32-31(24-29)22-21-30(33(32)34)20-18-27-10-8-25(2)9-11-27/h12-15,19,21-25,27H,3-11,18,20H2,1-2H3.
What are the key properties of 1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-[2-(4-methylcyclohexyl)ethyl]naphthalene?
1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-[2-(4-methylcyclohexyl)ethyl]naphthalene has a molecular weight of 454.67 g/mol, XLogP of 9.26, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-[2-(4-methylcyclohexyl)ethyl]naphthalene is sourced from PubChem (CID 139875999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).