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

C34H39F — CID 139877507

IUPAC1-fluoro-6-[2-(4-heptylphenyl)ethynyl]-2-(4-prop-2-enylcyclohexyl)naphthalene
SMILESC=CCC1CCC(c2ccc3cc(C#Cc4ccc(CCCCCCC)cc4)ccc3c2F)CC1
InChIInChI=1S/C34H39F/c1-3-5-6-7-8-10-27-11-13-28(14-12-27)15-16-29-19-23-33-31(25-29)22-24-32(34(33)35)30-20-17-26(9-4-2)18-21-30/h4,11-14,19,22-26,30H,2-3,5-10,17-18,20-21H2,1H3
InChIKeyFMGNUOVHJSIQPJ-UHFFFAOYSA-N
MW466.68 g/mol
LogP9.74
Rot. Bonds9

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

1-fluoro-6-[2-(4-heptylphenyl)ethynyl]-2-(4-prop-2-enylcyclohexyl)naphthalene (PubChem CID 139877507) has the molecular formula C34H39F and a molecular weight of 466.68 g/mol. Its IUPAC name is 1-fluoro-6-[2-(4-heptylphenyl)ethynyl]-2-(4-prop-2-enylcyclohexyl)naphthalene.

Molecular Properties

Compound Name1-fluoro-6-[2-(4-heptylphenyl)ethynyl]-2-(4-prop-2-enylcyclohexyl)naphthalene
PubChem CID139877507
Molecular FormulaC34H39F
Molecular Weight466.68 g/mol
Exact Mass466.30
IUPAC Name1-fluoro-6-[2-(4-heptylphenyl)ethynyl]-2-(4-prop-2-enylcyclohexyl)naphthalene
SMILESC=CCC1CCC(c2ccc3cc(C#Cc4ccc(CCCCCCC)cc4)ccc3c2F)CC1
InChIInChI=1S/C34H39F/c1-3-5-6-7-8-10-27-11-13-28(14-12-27)15-16-29-19-23-33-31(25-29)22-24-32(34(33)35)30-20-17-26(9-4-2)18-21-30/h4,11-14,19,22-26,30H,2-3,5-10,17-18,20-21H2,1H3
InChIKeyFMGNUOVHJSIQPJ-UHFFFAOYSA-N
XLogP9.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.68
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-fluoro-2-(4-heptylcyclohexyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876198
6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-(4-hexylcyclohexyl)naphthalene
CID 139876622
6-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-2-(4-methylcyclohexyl)naphthalene
CID 139876731
2-(4-but-3-enylcyclohexyl)-1-fluoro-6-pentylnaphthalene
CID 139863041
2-[2-(4-butylcyclohexyl)ethyl]-1-fluoro-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 139876469
2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139877363
1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-[2-(4-methylcyclohexyl)ethyl]naphthalene
CID 139875999
2-but-3-enyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139877448
6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoro-2-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 139876629
2-but-3-enyl-1-fluoro-6-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876660
1-fluoro-2-hexyl-6-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876680
1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-(4-pentylphenyl)naphthalene
CID 139876040

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-6-[2-(4-heptylphenyl)ethynyl]-2-(4-prop-2-enylcyclohexyl)naphthalene?
The IUPAC name of 1-fluoro-6-[2-(4-heptylphenyl)ethynyl]-2-(4-prop-2-enylcyclohexyl)naphthalene (CID 139877507) is 1-fluoro-6-[2-(4-heptylphenyl)ethynyl]-2-(4-prop-2-enylcyclohexyl)naphthalene.
What is the SMILES notation for 1-fluoro-6-[2-(4-heptylphenyl)ethynyl]-2-(4-prop-2-enylcyclohexyl)naphthalene?
The canonical SMILES for 1-fluoro-6-[2-(4-heptylphenyl)ethynyl]-2-(4-prop-2-enylcyclohexyl)naphthalene is C=CCC1CCC(c2ccc3cc(C#Cc4ccc(CCCCCCC)cc4)ccc3c2F)CC1.
What is the InChIKey of 1-fluoro-6-[2-(4-heptylphenyl)ethynyl]-2-(4-prop-2-enylcyclohexyl)naphthalene?
The InChIKey is FMGNUOVHJSIQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F/c1-3-5-6-7-8-10-27-11-13-28(14-12-27)15-16-29-19-23-33-31(25-29)22-24-32(34(33)35)30-20-17-26(9-4-2)18-21-30/h4,11-14,19,22-26,30H,2-3,5-10,17-18,20-21H2,1H3.
What are the key properties of 1-fluoro-6-[2-(4-heptylphenyl)ethynyl]-2-(4-prop-2-enylcyclohexyl)naphthalene?
1-fluoro-6-[2-(4-heptylphenyl)ethynyl]-2-(4-prop-2-enylcyclohexyl)naphthalene has a molecular weight of 466.68 g/mol, XLogP of 9.74, 9 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-heptylphenyl)ethynyl]-2-(4-prop-2-enylcyclohexyl)naphthalene is sourced from PubChem (CID 139877507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).