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

C38H43F — CID 139876950

IUPAC1-fluoro-2-(4-heptylphenyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene
SMILESCCCCCCCc1ccc(C#Cc2ccc3c(F)c(-c4ccc(CCCCCCC)cc4)ccc3c2)cc1
InChIInChI=1S/C38H43F/c1-3-5-7-9-11-13-30-15-17-32(18-16-30)19-20-33-23-27-37-35(29-33)26-28-36(38(37)39)34-24-21-31(22-25-34)14-12-10-8-6-4-2/h15-18,21-29H,3-14H2,1-2H3
InChIKeyXXMLHFLCLFPJIV-UHFFFAOYSA-N
MW518.76 g/mol
LogP11.07
Rot. Bonds13

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

1-fluoro-2-(4-heptylphenyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene (PubChem CID 139876950) has the molecular formula C38H43F and a molecular weight of 518.76 g/mol. Its IUPAC name is 1-fluoro-2-(4-heptylphenyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene.

Molecular Properties

Compound Name1-fluoro-2-(4-heptylphenyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene
PubChem CID139876950
Molecular FormulaC38H43F
Molecular Weight518.76 g/mol
Exact Mass518.33
IUPAC Name1-fluoro-2-(4-heptylphenyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene
SMILESCCCCCCCc1ccc(C#Cc2ccc3c(F)c(-c4ccc(CCCCCCC)cc4)ccc3c2)cc1
InChIInChI=1S/C38H43F/c1-3-5-7-9-11-13-30-15-17-32(18-16-30)19-20-33-23-27-37-35(29-33)26-28-36(38(37)39)34-24-21-31(22-25-34)14-12-10-8-6-4-2/h15-18,21-29H,3-14H2,1-2H3
InChIKeyXXMLHFLCLFPJIV-UHFFFAOYSA-N
XLogP11.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.76
LogP ≤ 511.07
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
2-(4-ethylphenyl)-1-fluoro-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 139877520
2-(4-chlorophenyl)-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 139850571
1-fluoro-6-[2-(4-pentylphenyl)ethynyl]-2-[4-(2,2,2-trifluoroethyl)phenyl]naphthalene
CID 139850799
1-fluoro-6-[2-(4-heptylphenyl)ethynyl]-2-[4-(trifluoromethoxy)phenyl]naphthalene
CID 139850527
6-[2-(4-butylphenyl)ethynyl]-2-(4-chlorophenyl)-1-fluoronaphthalene
CID 139850745
2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876452
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
6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[4-[(E)-pent-3-enyl]phenyl]naphthalene
CID 139877090
1-fluoro-6-[2-[4-[2-(4-hexylphenyl)ethyl]phenyl]ethynyl]-2-pentylnaphthalene
CID 139877511

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-(4-heptylphenyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene?
The IUPAC name of 1-fluoro-2-(4-heptylphenyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene (CID 139876950) is 1-fluoro-2-(4-heptylphenyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene.
What is the SMILES notation for 1-fluoro-2-(4-heptylphenyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene?
The canonical SMILES for 1-fluoro-2-(4-heptylphenyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene is CCCCCCCc1ccc(C#Cc2ccc3c(F)c(-c4ccc(CCCCCCC)cc4)ccc3c2)cc1.
What is the InChIKey of 1-fluoro-2-(4-heptylphenyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene?
The InChIKey is XXMLHFLCLFPJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43F/c1-3-5-7-9-11-13-30-15-17-32(18-16-30)19-20-33-23-27-37-35(29-33)26-28-36(38(37)39)34-24-21-31(22-25-34)14-12-10-8-6-4-2/h15-18,21-29H,3-14H2,1-2H3.
What are the key properties of 1-fluoro-2-(4-heptylphenyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene?
1-fluoro-2-(4-heptylphenyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene has a molecular weight of 518.76 g/mol, XLogP of 11.07, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-(4-heptylphenyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene is sourced from PubChem (CID 139876950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).