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

C32H31F — CID 139877520

IUPAC2-(4-ethylphenyl)-1-fluoro-6-[2-(4-hexylphenyl)ethynyl]naphthalene
SMILESCCCCCCc1ccc(C#Cc2ccc3c(F)c(-c4ccc(CC)cc4)ccc3c2)cc1
InChIInChI=1S/C32H31F/c1-3-5-6-7-8-25-9-11-26(12-10-25)13-14-27-17-21-31-29(23-27)20-22-30(32(31)33)28-18-15-24(4-2)16-19-28/h9-12,15-23H,3-8H2,1-2H3
InChIKeyYCSJCDVCZUMBRX-UHFFFAOYSA-N
MW434.60 g/mol
LogP8.73
Rot. Bonds7

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

2-(4-ethylphenyl)-1-fluoro-6-[2-(4-hexylphenyl)ethynyl]naphthalene (PubChem CID 139877520) has the molecular formula C32H31F and a molecular weight of 434.60 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-1-fluoro-6-[2-(4-hexylphenyl)ethynyl]naphthalene.

Molecular Properties

Compound Name2-(4-ethylphenyl)-1-fluoro-6-[2-(4-hexylphenyl)ethynyl]naphthalene
PubChem CID139877520
Molecular FormulaC32H31F
Molecular Weight434.60 g/mol
Exact Mass434.24
IUPAC Name2-(4-ethylphenyl)-1-fluoro-6-[2-(4-hexylphenyl)ethynyl]naphthalene
SMILESCCCCCCc1ccc(C#Cc2ccc3c(F)c(-c4ccc(CC)cc4)ccc3c2)cc1
InChIInChI=1S/C32H31F/c1-3-5-6-7-8-25-9-11-26(12-10-25)13-14-27-17-21-31-29(23-27)20-22-30(32(31)33)28-18-15-24(4-2)16-19-28/h9-12,15-23H,3-8H2,1-2H3
InChIKeyYCSJCDVCZUMBRX-UHFFFAOYSA-N
XLogP8.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.60
LogP ≤ 58.73
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-(4-pentylphenyl)naphthalene
CID 139876040
1-fluoro-2-(4-heptylphenyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876950
2-(4-chlorophenyl)-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 139850571
1-fluoro-6-[2-(4-heptylphenyl)ethynyl]-2-[4-(trifluoromethoxy)phenyl]naphthalene
CID 139850527
1-fluoro-6-[2-(4-pentylphenyl)ethynyl]-2-[4-(2,2,2-trifluoroethyl)phenyl]naphthalene
CID 139850799
6-[2-(4-butylphenyl)ethynyl]-2-(4-chlorophenyl)-1-fluoronaphthalene
CID 139850745
6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoro-2-hexylnaphthalene
CID 139877289
2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876452
6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-heptylnaphthalene
CID 139876124
6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[4-(trifluoromethyl)phenyl]naphthalene
CID 139850769
1-fluoro-2-[3-fluoro-4-(trifluoromethyl)phenyl]-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 139850494
2-butyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139876275

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-1-fluoro-6-[2-(4-hexylphenyl)ethynyl]naphthalene?
The IUPAC name of 2-(4-ethylphenyl)-1-fluoro-6-[2-(4-hexylphenyl)ethynyl]naphthalene (CID 139877520) is 2-(4-ethylphenyl)-1-fluoro-6-[2-(4-hexylphenyl)ethynyl]naphthalene.
What is the SMILES notation for 2-(4-ethylphenyl)-1-fluoro-6-[2-(4-hexylphenyl)ethynyl]naphthalene?
The canonical SMILES for 2-(4-ethylphenyl)-1-fluoro-6-[2-(4-hexylphenyl)ethynyl]naphthalene is CCCCCCc1ccc(C#Cc2ccc3c(F)c(-c4ccc(CC)cc4)ccc3c2)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-1-fluoro-6-[2-(4-hexylphenyl)ethynyl]naphthalene?
The InChIKey is YCSJCDVCZUMBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F/c1-3-5-6-7-8-25-9-11-26(12-10-25)13-14-27-17-21-31-29(23-27)20-22-30(32(31)33)28-18-15-24(4-2)16-19-28/h9-12,15-23H,3-8H2,1-2H3.
What are the key properties of 2-(4-ethylphenyl)-1-fluoro-6-[2-(4-hexylphenyl)ethynyl]naphthalene?
2-(4-ethylphenyl)-1-fluoro-6-[2-(4-hexylphenyl)ethynyl]naphthalene has a molecular weight of 434.60 g/mol, XLogP of 8.73, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-1-fluoro-6-[2-(4-hexylphenyl)ethynyl]naphthalene is sourced from PubChem (CID 139877520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).