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

C36H35F — CID 139876512

IUPAC1-fluoro-2-heptyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
SMILESCCCCCCCc1ccc2cc(C#Cc3ccc(C#Cc4ccc(CCC)cc4)cc3)ccc2c1F
InChIInChI=1S/C36H35F/c1-3-5-6-7-8-10-33-24-25-34-27-32(23-26-35(34)36(33)37)22-21-31-19-17-30(18-20-31)16-15-29-13-11-28(9-4-2)12-14-29/h11-14,17-20,23-27H,3-10H2,1-2H3
InChIKeyOVKMKHWVVZEEHL-UHFFFAOYSA-N
MW486.67 g/mol
LogP9.24
Rot. Bonds8

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

1-fluoro-2-heptyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene (PubChem CID 139876512) has the molecular formula C36H35F and a molecular weight of 486.67 g/mol. Its IUPAC name is 1-fluoro-2-heptyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name1-fluoro-2-heptyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
PubChem CID139876512
Molecular FormulaC36H35F
Molecular Weight486.67 g/mol
Exact Mass486.27
IUPAC Name1-fluoro-2-heptyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
SMILESCCCCCCCc1ccc2cc(C#Cc3ccc(C#Cc4ccc(CCC)cc4)cc3)ccc2c1F
InChIInChI=1S/C36H35F/c1-3-5-6-7-8-10-33-24-25-34-27-32(23-26-35(34)36(33)37)22-21-31-19-17-30(18-20-31)16-15-29-13-11-28(9-4-2)12-14-29/h11-14,17-20,23-27H,3-10H2,1-2H3
InChIKeyOVKMKHWVVZEEHL-UHFFFAOYSA-N
XLogP9.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.67
LogP ≤ 59.24
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-pentyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139877137
1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-[2-(4-propylphenyl)ethyl]naphthalene
CID 139876368
1-fluoro-6-[2-[4-[2-(4-hexylphenyl)ethyl]phenyl]ethynyl]-2-pentylnaphthalene
CID 139877511
1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-propylnaphthalene
CID 139875712
6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-heptylnaphthalene
CID 139876124
2-butyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139876275
1-fluoro-2-propyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139877196
2-[2-(4-butylphenyl)ethyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene
CID 139877052
6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoro-2-hexylnaphthalene
CID 139877289
1-fluoro-2-hexyl-6-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876680
2-but-3-enyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139877448
2-but-3-enyl-1-fluoro-6-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876660

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-heptyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene?
The IUPAC name of 1-fluoro-2-heptyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene (CID 139876512) is 1-fluoro-2-heptyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene.
What is the SMILES notation for 1-fluoro-2-heptyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene?
The canonical SMILES for 1-fluoro-2-heptyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene is CCCCCCCc1ccc2cc(C#Cc3ccc(C#Cc4ccc(CCC)cc4)cc3)ccc2c1F.
What is the InChIKey of 1-fluoro-2-heptyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene?
The InChIKey is OVKMKHWVVZEEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F/c1-3-5-6-7-8-10-33-24-25-34-27-32(23-26-35(34)36(33)37)22-21-31-19-17-30(18-20-31)16-15-29-13-11-28(9-4-2)12-14-29/h11-14,17-20,23-27H,3-10H2,1-2H3.
What are the key properties of 1-fluoro-2-heptyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene?
1-fluoro-2-heptyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene has a molecular weight of 486.67 g/mol, XLogP of 9.24, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-heptyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139876512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).