1-fluoro-6-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]-2-pentylnaphthalene

C30H33F — CID 139877253

IUPAC1-fluoro-6-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]-2-pentylnaphthalene
SMILESCCCCCc1ccc2cc(C#Cc3ccc(C4CCC(C)CC4)cc3)ccc2c1F
InChIInChI=1S/C30H33F/c1-3-4-5-6-27-18-19-28-21-24(13-20-29(28)30(27)31)10-9-23-11-16-26(17-12-23)25-14-7-22(2)8-15-25/h11-13,16-22,25H,3-8,14-15H2,1-2H3
InChIKeyWRKJPUNZZFOQMI-UHFFFAOYSA-N
MW412.59 g/mol
LogP8.41
Rot. Bonds5

About 1-fluoro-6-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]-2-pentylnaphthalene

1-fluoro-6-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]-2-pentylnaphthalene (PubChem CID 139877253) has the molecular formula C30H33F and a molecular weight of 412.59 g/mol. Its IUPAC name is 1-fluoro-6-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]-2-pentylnaphthalene.

Molecular Properties

Compound Name1-fluoro-6-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]-2-pentylnaphthalene
PubChem CID139877253
Molecular FormulaC30H33F
Molecular Weight412.59 g/mol
Exact Mass412.26
IUPAC Name1-fluoro-6-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]-2-pentylnaphthalene
SMILESCCCCCc1ccc2cc(C#Cc3ccc(C4CCC(C)CC4)cc3)ccc2c1F
InChIInChI=1S/C30H33F/c1-3-4-5-6-27-18-19-28-21-24(13-20-29(28)30(27)31)10-9-23-11-16-26(17-12-23)25-14-7-22(2)8-15-25/h11-13,16-22,25H,3-8,14-15H2,1-2H3
InChIKeyWRKJPUNZZFOQMI-UHFFFAOYSA-N
XLogP8.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.59
LogP ≤ 58.41
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-(4-ethylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-propylnaphthalene
CID 139877146
1-fluoro-6-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethynyl]-2-pentylnaphthalene
CID 139876757
6-[2-[4-(4-ethenylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-propylnaphthalene
CID 139876307
1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-[2-(4-methylcyclohexyl)ethyl]naphthalene
CID 139875999
1-fluoro-2-pentyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139877137
1-fluoro-2-heptyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876512
1-fluoro-6-[2-[4-[2-(4-hexylphenyl)ethyl]phenyl]ethynyl]-2-pentylnaphthalene
CID 139877511
6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-heptylnaphthalene
CID 139876124
1-fluoro-2-hexyl-6-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876680
1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-propylnaphthalene
CID 139875712
2-butyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139876275
6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoro-2-hexylnaphthalene
CID 139877289

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-6-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]-2-pentylnaphthalene?
The IUPAC name of 1-fluoro-6-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]-2-pentylnaphthalene (CID 139877253) is 1-fluoro-6-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]-2-pentylnaphthalene.
What is the SMILES notation for 1-fluoro-6-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]-2-pentylnaphthalene?
The canonical SMILES for 1-fluoro-6-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]-2-pentylnaphthalene is CCCCCc1ccc2cc(C#Cc3ccc(C4CCC(C)CC4)cc3)ccc2c1F.
What is the InChIKey of 1-fluoro-6-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]-2-pentylnaphthalene?
The InChIKey is WRKJPUNZZFOQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F/c1-3-4-5-6-27-18-19-28-21-24(13-20-29(28)30(27)31)10-9-23-11-16-26(17-12-23)25-14-7-22(2)8-15-25/h11-13,16-22,25H,3-8,14-15H2,1-2H3.
What are the key properties of 1-fluoro-6-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]-2-pentylnaphthalene?
1-fluoro-6-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]-2-pentylnaphthalene has a molecular weight of 412.59 g/mol, XLogP of 8.41, 5 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-(4-methylcyclohexyl)phenyl]ethynyl]-2-pentylnaphthalene is sourced from PubChem (CID 139877253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).