1-fluoro-6-heptyl-2-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene

C38H43F — CID 139876285

IUPAC1-fluoro-6-heptyl-2-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene
SMILESCCCCCCCc1ccc2c(F)c(C#Cc3ccc(CCc4ccc(CCCCC)cc4)cc3)ccc2c1
InChIInChI=1S/C38H43F/c1-3-5-7-8-10-12-34-24-28-37-36(29-34)27-26-35(38(37)39)25-23-33-21-19-32(20-22-33)18-17-31-15-13-30(14-16-31)11-9-6-4-2/h13-16,19-22,24,26-29H,3-12,17-18H2,1-2H3
InChIKeyRFZBGXSFDZXINA-UHFFFAOYSA-N
MW518.76 g/mol
LogP10.41
Rot. Bonds13

About 1-fluoro-6-heptyl-2-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene

1-fluoro-6-heptyl-2-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene (PubChem CID 139876285) has the molecular formula C38H43F and a molecular weight of 518.76 g/mol. Its IUPAC name is 1-fluoro-6-heptyl-2-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name1-fluoro-6-heptyl-2-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene
PubChem CID139876285
Molecular FormulaC38H43F
Molecular Weight518.76 g/mol
Exact Mass518.33
IUPAC Name1-fluoro-6-heptyl-2-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene
SMILESCCCCCCCc1ccc2c(F)c(C#Cc3ccc(CCc4ccc(CCCCC)cc4)cc3)ccc2c1
InChIInChI=1S/C38H43F/c1-3-5-7-8-10-12-34-24-28-37-36(29-34)27-26-35(38(37)39)25-23-33-21-19-32(20-22-33)18-17-31-15-13-30(14-16-31)11-9-6-4-2/h13-16,19-22,24,26-29H,3-12,17-18H2,1-2H3
InChIKeyRFZBGXSFDZXINA-UHFFFAOYSA-N
XLogP10.41
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 ≤ 510.41
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-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-[2-(4-butylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-heptylnaphthalene
CID 139877237
1-fluoro-6-hexyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876067
2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylphenyl)ethyl]naphthalene
CID 139877472
1-fluoro-6-pentyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876678
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-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-2-[2-[4-[2-(4-heptylphenyl)ethynyl]phenyl]ethynyl]-6-methylnaphthalene
CID 139875804
1-fluoro-6-[2-(4-hexylphenyl)ethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene
CID 139851030

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-6-heptyl-2-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene?
The IUPAC name of 1-fluoro-6-heptyl-2-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene (CID 139876285) is 1-fluoro-6-heptyl-2-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene.
What is the SMILES notation for 1-fluoro-6-heptyl-2-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene?
The canonical SMILES for 1-fluoro-6-heptyl-2-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene is CCCCCCCc1ccc2c(F)c(C#Cc3ccc(CCc4ccc(CCCCC)cc4)cc3)ccc2c1.
What is the InChIKey of 1-fluoro-6-heptyl-2-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene?
The InChIKey is RFZBGXSFDZXINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43F/c1-3-5-7-8-10-12-34-24-28-37-36(29-34)27-26-35(38(37)39)25-23-33-21-19-32(20-22-33)18-17-31-15-13-30(14-16-31)11-9-6-4-2/h13-16,19-22,24,26-29H,3-12,17-18H2,1-2H3.
What are the key properties of 1-fluoro-6-heptyl-2-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene?
1-fluoro-6-heptyl-2-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene has a molecular weight of 518.76 g/mol, XLogP of 10.41, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-6-heptyl-2-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139876285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).