1-fluoro-6-heptyl-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene

C36H45F — CID 139876314

IUPAC1-fluoro-6-heptyl-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
SMILESCCCCCCCc1ccc2c(F)c(C#Cc3ccc(CCC4CCC(CCC)CC4)cc3)ccc2c1
InChIInChI=1S/C36H45F/c1-3-5-6-7-8-10-32-22-26-35-34(27-32)25-24-33(36(35)37)23-21-31-19-17-30(18-20-31)16-15-29-13-11-28(9-4-2)12-14-29/h17-20,22,24-29H,3-16H2,1-2H3
InChIKeyBLLMGUCCTPHGSO-UHFFFAOYSA-N
MW496.75 g/mol
LogP10.43
Rot. Bonds11

About 1-fluoro-6-heptyl-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene

1-fluoro-6-heptyl-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene (PubChem CID 139876314) has the molecular formula C36H45F and a molecular weight of 496.75 g/mol. Its IUPAC name is 1-fluoro-6-heptyl-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name1-fluoro-6-heptyl-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
PubChem CID139876314
Molecular FormulaC36H45F
Molecular Weight496.75 g/mol
Exact Mass496.35
IUPAC Name1-fluoro-6-heptyl-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
SMILESCCCCCCCc1ccc2c(F)c(C#Cc3ccc(CCC4CCC(CCC)CC4)cc3)ccc2c1
InChIInChI=1S/C36H45F/c1-3-5-6-7-8-10-32-22-26-35-34(27-32)25-24-33(36(35)37)23-21-31-19-17-30(18-20-31)16-15-29-13-11-28(9-4-2)12-14-29/h17-20,22,24-29H,3-16H2,1-2H3
InChIKeyBLLMGUCCTPHGSO-UHFFFAOYSA-N
XLogP10.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.75
LogP ≤ 510.43
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

2-[2-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]ethynyl]-1-fluoro-6-pentylnaphthalene
CID 139876591
6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoro-2-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 139876629
1-fluoro-2-[2-(4-hexylphenyl)ethynyl]-6-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]naphthalene
CID 139876979
2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene
CID 139876297
1-fluoro-6-heptyl-2-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876285
2-[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-heptylnaphthalene
CID 139877237
1-fluoro-6-heptyl-2-[2-[4-[2-(4-heptylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876181
6-but-3-enyl-1-fluoro-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876482
1-fluoro-6-hexyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876067
1-fluoro-6-[2-(4-pentylphenyl)ethyl]-2-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 139876192
1-fluoro-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-6-[2-(4-propylcyclohexyl)ethyl]naphthalene
CID 139876962
1-fluoro-6-pentyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876678

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-6-heptyl-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene?
The IUPAC name of 1-fluoro-6-heptyl-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene (CID 139876314) is 1-fluoro-6-heptyl-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene.
What is the SMILES notation for 1-fluoro-6-heptyl-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene?
The canonical SMILES for 1-fluoro-6-heptyl-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene is CCCCCCCc1ccc2c(F)c(C#Cc3ccc(CCC4CCC(CCC)CC4)cc3)ccc2c1.
What is the InChIKey of 1-fluoro-6-heptyl-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene?
The InChIKey is BLLMGUCCTPHGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45F/c1-3-5-6-7-8-10-32-22-26-35-34(27-32)25-24-33(36(35)37)23-21-31-19-17-30(18-20-31)16-15-29-13-11-28(9-4-2)12-14-29/h17-20,22,24-29H,3-16H2,1-2H3.
What are the key properties of 1-fluoro-6-heptyl-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene?
1-fluoro-6-heptyl-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene has a molecular weight of 496.75 g/mol, XLogP of 10.43, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-6-heptyl-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139876314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).