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

C32H37F — CID 139876622

IUPAC6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-(4-hexylcyclohexyl)naphthalene
SMILESCCCCCCC1CCC(c2ccc3cc(C#Cc4ccc(CC)cc4)ccc3c2F)CC1
InChIInChI=1S/C32H37F/c1-3-5-6-7-8-25-15-18-28(19-16-25)30-22-20-29-23-27(17-21-31(29)32(30)33)14-13-26-11-9-24(4-2)10-12-26/h9-12,17,20-23,25,28H,3-8,15-16,18-19H2,1-2H3
InChIKeySYNGMBWWMYHPAA-UHFFFAOYSA-N
MW440.65 g/mol
LogP9.19
Rot. Bonds7

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

6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-(4-hexylcyclohexyl)naphthalene (PubChem CID 139876622) has the molecular formula C32H37F and a molecular weight of 440.65 g/mol. Its IUPAC name is 6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-(4-hexylcyclohexyl)naphthalene.

Molecular Properties

Compound Name6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-(4-hexylcyclohexyl)naphthalene
PubChem CID139876622
Molecular FormulaC32H37F
Molecular Weight440.65 g/mol
Exact Mass440.29
IUPAC Name6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-(4-hexylcyclohexyl)naphthalene
SMILESCCCCCCC1CCC(c2ccc3cc(C#Cc4ccc(CC)cc4)ccc3c2F)CC1
InChIInChI=1S/C32H37F/c1-3-5-6-7-8-25-15-18-28(19-16-25)30-22-20-29-23-27(17-21-31(29)32(30)33)14-13-26-11-9-24(4-2)10-12-26/h9-12,17,20-23,25,28H,3-8,15-16,18-19H2,1-2H3
InChIKeySYNGMBWWMYHPAA-UHFFFAOYSA-N
XLogP9.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.65
LogP ≤ 59.19
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-(4-heptylcyclohexyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876198
1-fluoro-6-[2-(4-heptylphenyl)ethynyl]-2-(4-prop-2-enylcyclohexyl)naphthalene
CID 139877507
2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene
CID 139876297
2-[2-(4-butylcyclohexyl)ethyl]-1-fluoro-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 139876469
6-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-2-ethyl-1-fluoronaphthalene
CID 139876991
6-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139858313
1-fluoro-2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene
CID 139877385
2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene
CID 139877114
6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-[2-(4-methylcyclohexyl)ethyl]naphthalene
CID 139875831
1-fluoro-2-hexyl-6-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876680
2-fluoro-6-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
CID 139856901
1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-[2-(4-methylcyclohexyl)ethyl]naphthalene
CID 139875999

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-(4-hexylcyclohexyl)naphthalene?
The IUPAC name of 6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-(4-hexylcyclohexyl)naphthalene (CID 139876622) is 6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-(4-hexylcyclohexyl)naphthalene.
What is the SMILES notation for 6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-(4-hexylcyclohexyl)naphthalene?
The canonical SMILES for 6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-(4-hexylcyclohexyl)naphthalene is CCCCCCC1CCC(c2ccc3cc(C#Cc4ccc(CC)cc4)ccc3c2F)CC1.
What is the InChIKey of 6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-(4-hexylcyclohexyl)naphthalene?
The InChIKey is SYNGMBWWMYHPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F/c1-3-5-6-7-8-25-15-18-28(19-16-25)30-22-20-29-23-27(17-21-31(29)32(30)33)14-13-26-11-9-24(4-2)10-12-26/h9-12,17,20-23,25,28H,3-8,15-16,18-19H2,1-2H3.
What are the key properties of 6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-(4-hexylcyclohexyl)naphthalene?
6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-(4-hexylcyclohexyl)naphthalene has a molecular weight of 440.65 g/mol, XLogP of 9.19, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-(4-hexylcyclohexyl)naphthalene is sourced from PubChem (CID 139876622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).