2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene

C34H41F — CID 139877114

IUPAC2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene
SMILESCCCCCCC1CCC(c2ccc3c(F)c(C#Cc4ccc(CCCC)cc4)ccc3c2)CC1
InChIInChI=1S/C34H41F/c1-3-5-7-8-10-27-15-18-29(19-16-27)31-23-24-33-32(25-31)22-21-30(34(33)35)20-17-28-13-11-26(12-14-28)9-6-4-2/h11-14,21-25,27,29H,3-10,15-16,18-19H2,1-2H3
InChIKeyILCFIVZUKYVQLX-UHFFFAOYSA-N
MW468.70 g/mol
LogP9.97
Rot. Bonds9

About 2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene

2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene (PubChem CID 139877114) has the molecular formula C34H41F and a molecular weight of 468.70 g/mol. Its IUPAC name is 2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene.

Molecular Properties

Compound Name2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene
PubChem CID139877114
Molecular FormulaC34H41F
Molecular Weight468.70 g/mol
Exact Mass468.32
IUPAC Name2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene
SMILESCCCCCCC1CCC(c2ccc3c(F)c(C#Cc4ccc(CCCC)cc4)ccc3c2)CC1
InChIInChI=1S/C34H41F/c1-3-5-7-8-10-27-15-18-29(19-16-27)31-23-24-33-32(25-31)22-21-30(34(33)35)20-17-28-13-11-26(12-14-28)9-6-4-2/h11-14,21-25,27,29H,3-10,15-16,18-19H2,1-2H3
InChIKeyILCFIVZUKYVQLX-UHFFFAOYSA-N
XLogP9.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.70
LogP ≤ 59.97
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-2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene
CID 139877385
1-fluoro-6-(4-heptylcyclohexyl)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene
CID 139851400
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-(4-hexylcyclohexyl)naphthalene
CID 139851371
1-fluoro-6-heptyl-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876314
2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene
CID 139876297
2-[2-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]ethynyl]-1-fluoro-6-pentylnaphthalene
CID 139876591
2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene
CID 139851594
1-fluoro-2-(4-heptylcyclohexyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876198
2-[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-heptylnaphthalene
CID 139877237
2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876452
1-butyl-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 23391100
6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoro-2-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 139876629

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene?
The IUPAC name of 2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene (CID 139877114) is 2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene.
What is the SMILES notation for 2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene?
The canonical SMILES for 2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene is CCCCCCC1CCC(c2ccc3c(F)c(C#Cc4ccc(CCCC)cc4)ccc3c2)CC1.
What is the InChIKey of 2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene?
The InChIKey is ILCFIVZUKYVQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F/c1-3-5-7-8-10-27-15-18-29(19-16-27)31-23-24-33-32(25-31)22-21-30(34(33)35)20-17-28-13-11-26(12-14-28)9-6-4-2/h11-14,21-25,27,29H,3-10,15-16,18-19H2,1-2H3.
What are the key properties of 2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene?
2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene has a molecular weight of 468.70 g/mol, XLogP of 9.97, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene is sourced from PubChem (CID 139877114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).