2-butyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene

C35H37F — CID 139876275

IUPAC2-butyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
SMILESCCCCCCCc1ccc(-c2ccc(C#Cc3ccc4c(F)c(CCCC)ccc4c3)cc2)cc1
InChIInChI=1S/C35H37F/c1-3-5-7-8-9-10-27-14-19-30(20-15-27)31-21-16-28(17-22-31)12-13-29-18-25-34-33(26-29)24-23-32(35(34)36)11-6-4-2/h14-26H,3-11H2,1-2H3
InChIKeyNJYNPOJRAOXYFW-UHFFFAOYSA-N
MW476.68 g/mol
LogP9.90
Rot. Bonds10

About 2-butyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene

2-butyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene (PubChem CID 139876275) has the molecular formula C35H37F and a molecular weight of 476.68 g/mol. Its IUPAC name is 2-butyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name2-butyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
PubChem CID139876275
Molecular FormulaC35H37F
Molecular Weight476.68 g/mol
Exact Mass476.29
IUPAC Name2-butyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
SMILESCCCCCCCc1ccc(-c2ccc(C#Cc3ccc4c(F)c(CCCC)ccc4c3)cc2)cc1
InChIInChI=1S/C35H37F/c1-3-5-7-8-9-10-27-14-19-30(20-15-27)31-21-16-28(17-22-31)12-13-29-18-25-34-33(26-29)24-23-32(35(34)36)11-6-4-2/h14-26H,3-11H2,1-2H3
InChIKeyNJYNPOJRAOXYFW-UHFFFAOYSA-N
XLogP9.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.68
LogP ≤ 59.90
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-6-[2-[4-[2-(4-hexylphenyl)ethyl]phenyl]ethynyl]-2-pentylnaphthalene
CID 139877511
6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoro-2-hexylnaphthalene
CID 139877289
1-fluoro-2-heptyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876512
1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-propylnaphthalene
CID 139875712
1-fluoro-2-pentyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139877137
2-but-3-enyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139877448
1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-[2-(4-propylphenyl)ethyl]naphthalene
CID 139876368
6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-heptylnaphthalene
CID 139876124
2-[2-(4-butylphenyl)ethyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene
CID 139877052
2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876452
1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-(4-pentylphenyl)naphthalene
CID 139876040
1-fluoro-2-(4-heptylphenyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876950

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene?
The IUPAC name of 2-butyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene (CID 139876275) is 2-butyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene.
What is the SMILES notation for 2-butyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene?
The canonical SMILES for 2-butyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene is CCCCCCCc1ccc(-c2ccc(C#Cc3ccc4c(F)c(CCCC)ccc4c3)cc2)cc1.
What is the InChIKey of 2-butyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene?
The InChIKey is NJYNPOJRAOXYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F/c1-3-5-7-8-9-10-27-14-19-30(20-15-27)31-21-16-28(17-22-31)12-13-29-18-25-34-33(26-29)24-23-32(35(34)36)11-6-4-2/h14-26H,3-11H2,1-2H3.
What are the key properties of 2-butyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene?
2-butyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene has a molecular weight of 476.68 g/mol, XLogP of 9.90, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139876275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).