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

C35H33F — CID 139876067

IUPAC1-fluoro-6-hexyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
SMILESCCCCCCc1ccc2c(F)c(C#Cc3ccc(C#Cc4ccc(CCC)cc4)cc3)ccc2c1
InChIInChI=1S/C35H33F/c1-3-5-6-7-9-31-21-25-34-33(26-31)24-23-32(35(34)36)22-20-30-18-16-29(17-19-30)15-14-28-12-10-27(8-4-2)11-13-28/h10-13,16-19,21,23-26H,3-9H2,1-2H3
InChIKeyCENBUMUFFUMQHT-UHFFFAOYSA-N
MW472.65 g/mol
LogP8.85
Rot. Bonds7

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

1-fluoro-6-hexyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene (PubChem CID 139876067) has the molecular formula C35H33F and a molecular weight of 472.65 g/mol. Its IUPAC name is 1-fluoro-6-hexyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name1-fluoro-6-hexyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
PubChem CID139876067
Molecular FormulaC35H33F
Molecular Weight472.65 g/mol
Exact Mass472.26
IUPAC Name1-fluoro-6-hexyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
SMILESCCCCCCc1ccc2c(F)c(C#Cc3ccc(C#Cc4ccc(CCC)cc4)cc3)ccc2c1
InChIInChI=1S/C35H33F/c1-3-5-6-7-9-31-21-25-34-33(26-31)24-23-32(35(34)36)22-20-30-18-16-29(17-19-30)15-14-28-12-10-27(8-4-2)11-13-28/h10-13,16-19,21,23-26H,3-9H2,1-2H3
InChIKeyCENBUMUFFUMQHT-UHFFFAOYSA-N
XLogP8.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.65
LogP ≤ 58.85
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-pentyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876678
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-[2-(4-pentylphenyl)ethyl]-2-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 139876192
2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylphenyl)ethyl]naphthalene
CID 139877472
2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876452
6-ethyl-1-fluoro-2-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139877504
1-fluoro-2-[2-[4-[2-(4-heptylphenyl)ethynyl]phenyl]ethynyl]-6-methylnaphthalene
CID 139875804
1-fluoro-6-hexyl-2-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethynyl]naphthalene
CID 139876672
1-fluoro-6-[2-(4-hexylphenyl)ethyl]-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene
CID 139876878
1-fluoro-6-heptyl-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876314

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-6-hexyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene?
The IUPAC name of 1-fluoro-6-hexyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene (CID 139876067) is 1-fluoro-6-hexyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene.
What is the SMILES notation for 1-fluoro-6-hexyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene?
The canonical SMILES for 1-fluoro-6-hexyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene is CCCCCCc1ccc2c(F)c(C#Cc3ccc(C#Cc4ccc(CCC)cc4)cc3)ccc2c1.
What is the InChIKey of 1-fluoro-6-hexyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene?
The InChIKey is CENBUMUFFUMQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F/c1-3-5-6-7-9-31-21-25-34-33(26-31)24-23-32(35(34)36)22-20-30-18-16-29(17-19-30)15-14-28-12-10-27(8-4-2)11-13-28/h10-13,16-19,21,23-26H,3-9H2,1-2H3.
What are the key properties of 1-fluoro-6-hexyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene?
1-fluoro-6-hexyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene has a molecular weight of 472.65 g/mol, XLogP of 8.85, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-6-hexyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139876067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).