1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-[2-(4-propylphenyl)ethyl]naphthalene

C35H37F — CID 139876368

IUPAC1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-[2-(4-propylphenyl)ethyl]naphthalene
SMILESCCCCCCc1ccc(C#Cc2ccc3c(F)c(CCc4ccc(CCC)cc4)ccc3c2)cc1
InChIInChI=1S/C35H37F/c1-3-5-6-7-9-28-12-16-29(17-13-28)18-19-31-21-25-34-33(26-31)24-23-32(35(34)36)22-20-30-14-10-27(8-4-2)11-15-30/h10-17,21,23-26H,3-9,20,22H2,1-2H3
InChIKeyLYWXCOGTWANVLG-UHFFFAOYSA-N
MW476.68 g/mol
LogP9.24
Rot. Bonds10

About 1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-[2-(4-propylphenyl)ethyl]naphthalene

1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-[2-(4-propylphenyl)ethyl]naphthalene (PubChem CID 139876368) has the molecular formula C35H37F and a molecular weight of 476.68 g/mol. Its IUPAC name is 1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-[2-(4-propylphenyl)ethyl]naphthalene.

Molecular Properties

Compound Name1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-[2-(4-propylphenyl)ethyl]naphthalene
PubChem CID139876368
Molecular FormulaC35H37F
Molecular Weight476.68 g/mol
Exact Mass476.29
IUPAC Name1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-[2-(4-propylphenyl)ethyl]naphthalene
SMILESCCCCCCc1ccc(C#Cc2ccc3c(F)c(CCc4ccc(CCC)cc4)ccc3c2)cc1
InChIInChI=1S/C35H37F/c1-3-5-6-7-9-28-12-16-29(17-13-28)18-19-31-21-25-34-33(26-31)24-23-32(35(34)36)22-20-30-14-10-27(8-4-2)11-15-30/h10-17,21,23-26H,3-9,20,22H2,1-2H3
InChIKeyLYWXCOGTWANVLG-UHFFFAOYSA-N
XLogP9.24
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 ≤ 59.24
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-6-[2-(4-hexylphenyl)ethynyl]-2-propylnaphthalene
CID 139875712
1-fluoro-6-[2-[4-[2-(4-hexylphenyl)ethyl]phenyl]ethynyl]-2-pentylnaphthalene
CID 139877511
1-fluoro-2-heptyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876512
2-[2-(4-butylphenyl)ethyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene
CID 139877052
1-fluoro-2-pentyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139877137
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
6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-heptylnaphthalene
CID 139876124
2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139850539
6-[2-[4-[2-(4-butylphenyl)ethyl]phenyl]ethynyl]-2-ethyl-1-fluoronaphthalene
CID 139876353
2-but-3-enyl-1-fluoro-6-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876660
6-[2-(4-butylphenyl)ethynyl]-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene
CID 139850694

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-[2-(4-propylphenyl)ethyl]naphthalene?
The IUPAC name of 1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-[2-(4-propylphenyl)ethyl]naphthalene (CID 139876368) is 1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-[2-(4-propylphenyl)ethyl]naphthalene.
What is the SMILES notation for 1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-[2-(4-propylphenyl)ethyl]naphthalene?
The canonical SMILES for 1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-[2-(4-propylphenyl)ethyl]naphthalene is CCCCCCc1ccc(C#Cc2ccc3c(F)c(CCc4ccc(CCC)cc4)ccc3c2)cc1.
What is the InChIKey of 1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-[2-(4-propylphenyl)ethyl]naphthalene?
The InChIKey is LYWXCOGTWANVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F/c1-3-5-6-7-9-28-12-16-29(17-13-28)18-19-31-21-25-34-33(26-31)24-23-32(35(34)36)22-20-30-14-10-27(8-4-2)11-15-30/h10-17,21,23-26H,3-9,20,22H2,1-2H3.
What are the key properties of 1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-[2-(4-propylphenyl)ethyl]naphthalene?
1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-[2-(4-propylphenyl)ethyl]naphthalene has a molecular weight of 476.68 g/mol, XLogP of 9.24, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-[2-(4-propylphenyl)ethyl]naphthalene is sourced from PubChem (CID 139876368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).