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

C34H31F — CID 139875804

IUPAC1-fluoro-2-[2-[4-[2-(4-heptylphenyl)ethynyl]phenyl]ethynyl]-6-methylnaphthalene
SMILESCCCCCCCc1ccc(C#Cc2ccc(C#Cc3ccc4cc(C)ccc4c3F)cc2)cc1
InChIInChI=1S/C34H31F/c1-3-4-5-6-7-8-27-10-12-28(13-11-27)14-15-29-16-18-30(19-17-29)20-21-31-22-23-32-25-26(2)9-24-33(32)34(31)35/h9-13,16-19,22-25H,3-8H2,1-2H3
InChIKeyLOGLYPQWHCZHBL-UHFFFAOYSA-N
MW458.62 g/mol
LogP8.60
Rot. Bonds6

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

1-fluoro-2-[2-[4-[2-(4-heptylphenyl)ethynyl]phenyl]ethynyl]-6-methylnaphthalene (PubChem CID 139875804) has the molecular formula C34H31F and a molecular weight of 458.62 g/mol. Its IUPAC name is 1-fluoro-2-[2-[4-[2-(4-heptylphenyl)ethynyl]phenyl]ethynyl]-6-methylnaphthalene.

Molecular Properties

Compound Name1-fluoro-2-[2-[4-[2-(4-heptylphenyl)ethynyl]phenyl]ethynyl]-6-methylnaphthalene
PubChem CID139875804
Molecular FormulaC34H31F
Molecular Weight458.62 g/mol
Exact Mass458.24
IUPAC Name1-fluoro-2-[2-[4-[2-(4-heptylphenyl)ethynyl]phenyl]ethynyl]-6-methylnaphthalene
SMILESCCCCCCCc1ccc(C#Cc2ccc(C#Cc3ccc4cc(C)ccc4c3F)cc2)cc1
InChIInChI=1S/C34H31F/c1-3-4-5-6-7-8-27-10-12-28(13-11-27)14-15-29-16-18-30(19-17-29)20-21-31-22-23-32-25-26(2)9-24-33(32)34(31)35/h9-13,16-19,22-25H,3-8H2,1-2H3
InChIKeyLOGLYPQWHCZHBL-UHFFFAOYSA-N
XLogP8.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.62
LogP ≤ 58.60
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-butylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876452
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
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-6-pentyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876678
6-ethyl-1-fluoro-2-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139877504
2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylphenyl)ethyl]naphthalene
CID 139877472
2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139850499
2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139877363
6-(4-but-3-enylphenyl)-1-fluoro-2-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139877097

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-[2-[4-[2-(4-heptylphenyl)ethynyl]phenyl]ethynyl]-6-methylnaphthalene?
The IUPAC name of 1-fluoro-2-[2-[4-[2-(4-heptylphenyl)ethynyl]phenyl]ethynyl]-6-methylnaphthalene (CID 139875804) is 1-fluoro-2-[2-[4-[2-(4-heptylphenyl)ethynyl]phenyl]ethynyl]-6-methylnaphthalene.
What is the SMILES notation for 1-fluoro-2-[2-[4-[2-(4-heptylphenyl)ethynyl]phenyl]ethynyl]-6-methylnaphthalene?
The canonical SMILES for 1-fluoro-2-[2-[4-[2-(4-heptylphenyl)ethynyl]phenyl]ethynyl]-6-methylnaphthalene is CCCCCCCc1ccc(C#Cc2ccc(C#Cc3ccc4cc(C)ccc4c3F)cc2)cc1.
What is the InChIKey of 1-fluoro-2-[2-[4-[2-(4-heptylphenyl)ethynyl]phenyl]ethynyl]-6-methylnaphthalene?
The InChIKey is LOGLYPQWHCZHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F/c1-3-4-5-6-7-8-27-10-12-28(13-11-27)14-15-29-16-18-30(19-17-29)20-21-31-22-23-32-25-26(2)9-24-33(32)34(31)35/h9-13,16-19,22-25H,3-8H2,1-2H3.
What are the key properties of 1-fluoro-2-[2-[4-[2-(4-heptylphenyl)ethynyl]phenyl]ethynyl]-6-methylnaphthalene?
1-fluoro-2-[2-[4-[2-(4-heptylphenyl)ethynyl]phenyl]ethynyl]-6-methylnaphthalene has a molecular weight of 458.62 g/mol, XLogP of 8.60, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-[2-[4-[2-(4-heptylphenyl)ethynyl]phenyl]ethynyl]-6-methylnaphthalene is sourced from PubChem (CID 139875804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).