1-fluoro-2-(4-heptylcyclohexyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene

C38H49F — CID 139876198

IUPAC1-fluoro-2-(4-heptylcyclohexyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene
SMILESCCCCCCCc1ccc(C#Cc2ccc3c(F)c(C4CCC(CCCCCCC)CC4)ccc3c2)cc1
InChIInChI=1S/C38H49F/c1-3-5-7-9-11-13-30-15-17-32(18-16-30)19-20-33-23-27-37-35(29-33)26-28-36(38(37)39)34-24-21-31(22-25-34)14-12-10-8-6-4-2/h15-18,23,26-29,31,34H,3-14,21-22,24-25H2,1-2H3
InChIKeyAUXYFTHWPIKESW-UHFFFAOYSA-N
MW524.81 g/mol
LogP11.53
Rot. Bonds13

About 1-fluoro-2-(4-heptylcyclohexyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene

1-fluoro-2-(4-heptylcyclohexyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene (PubChem CID 139876198) has the molecular formula C38H49F and a molecular weight of 524.81 g/mol. Its IUPAC name is 1-fluoro-2-(4-heptylcyclohexyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene.

Molecular Properties

Compound Name1-fluoro-2-(4-heptylcyclohexyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene
PubChem CID139876198
Molecular FormulaC38H49F
Molecular Weight524.81 g/mol
Exact Mass524.38
IUPAC Name1-fluoro-2-(4-heptylcyclohexyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene
SMILESCCCCCCCc1ccc(C#Cc2ccc3c(F)c(C4CCC(CCCCCCC)CC4)ccc3c2)cc1
InChIInChI=1S/C38H49F/c1-3-5-7-9-11-13-30-15-17-32(18-16-30)19-20-33-23-27-37-35(29-33)26-28-36(38(37)39)34-24-21-31(22-25-34)14-12-10-8-6-4-2/h15-18,23,26-29,31,34H,3-14,21-22,24-25H2,1-2H3
InChIKeyAUXYFTHWPIKESW-UHFFFAOYSA-N
XLogP11.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.81
LogP ≤ 511.53
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

6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-(4-hexylcyclohexyl)naphthalene
CID 139876622
1-fluoro-6-[2-(4-heptylphenyl)ethynyl]-2-(4-prop-2-enylcyclohexyl)naphthalene
CID 139877507
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
2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene
CID 139877114
1-fluoro-2-hexyl-6-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876680
6-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139858313
2-heptyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]naphthalene
CID 19912316
6-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-2-ethyl-1-fluoronaphthalene
CID 139876991
6-[2-(4-butylphenyl)ethynyl]-2-[2-(4-ethylcyclohexyl)ethyl]-1-fluoronaphthalene
CID 139876484
1-fluoro-6-heptyl-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876314
1-fluoro-2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene
CID 139877385

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-(4-heptylcyclohexyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene?
The IUPAC name of 1-fluoro-2-(4-heptylcyclohexyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene (CID 139876198) is 1-fluoro-2-(4-heptylcyclohexyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene.
What is the SMILES notation for 1-fluoro-2-(4-heptylcyclohexyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene?
The canonical SMILES for 1-fluoro-2-(4-heptylcyclohexyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene is CCCCCCCc1ccc(C#Cc2ccc3c(F)c(C4CCC(CCCCCCC)CC4)ccc3c2)cc1.
What is the InChIKey of 1-fluoro-2-(4-heptylcyclohexyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene?
The InChIKey is AUXYFTHWPIKESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49F/c1-3-5-7-9-11-13-30-15-17-32(18-16-30)19-20-33-23-27-37-35(29-33)26-28-36(38(37)39)34-24-21-31(22-25-34)14-12-10-8-6-4-2/h15-18,23,26-29,31,34H,3-14,21-22,24-25H2,1-2H3.
What are the key properties of 1-fluoro-2-(4-heptylcyclohexyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene?
1-fluoro-2-(4-heptylcyclohexyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene has a molecular weight of 524.81 g/mol, XLogP of 11.53, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-(4-heptylcyclohexyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene is sourced from PubChem (CID 139876198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).