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

C40H47F — CID 139876181

IUPAC1-fluoro-6-heptyl-2-[2-[4-[2-(4-heptylphenyl)ethyl]phenyl]ethynyl]naphthalene
SMILESCCCCCCCc1ccc(CCc2ccc(C#Cc3ccc4cc(CCCCCCC)ccc4c3F)cc2)cc1
InChIInChI=1S/C40H47F/c1-3-5-7-9-11-13-32-15-17-33(18-16-32)19-20-34-21-23-35(24-22-34)25-27-37-28-29-38-31-36(14-12-10-8-6-4-2)26-30-39(38)40(37)41/h15-18,21-24,26,28-31H,3-14,19-20H2,1-2H3
InChIKeyBWWNGMXZBXKAQQ-UHFFFAOYSA-N
MW546.81 g/mol
LogP11.19
Rot. Bonds15

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

1-fluoro-6-heptyl-2-[2-[4-[2-(4-heptylphenyl)ethyl]phenyl]ethynyl]naphthalene (PubChem CID 139876181) has the molecular formula C40H47F and a molecular weight of 546.81 g/mol. Its IUPAC name is 1-fluoro-6-heptyl-2-[2-[4-[2-(4-heptylphenyl)ethyl]phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name1-fluoro-6-heptyl-2-[2-[4-[2-(4-heptylphenyl)ethyl]phenyl]ethynyl]naphthalene
PubChem CID139876181
Molecular FormulaC40H47F
Molecular Weight546.81 g/mol
Exact Mass546.37
IUPAC Name1-fluoro-6-heptyl-2-[2-[4-[2-(4-heptylphenyl)ethyl]phenyl]ethynyl]naphthalene
SMILESCCCCCCCc1ccc(CCc2ccc(C#Cc3ccc4cc(CCCCCCC)ccc4c3F)cc2)cc1
InChIInChI=1S/C40H47F/c1-3-5-7-9-11-13-32-15-17-33(18-16-32)19-20-34-21-23-35(24-22-34)25-27-37-28-29-38-31-36(14-12-10-8-6-4-2)26-30-39(38)40(37)41/h15-18,21-24,26,28-31H,3-14,19-20H2,1-2H3
InChIKeyBWWNGMXZBXKAQQ-UHFFFAOYSA-N
XLogP11.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.81
LogP ≤ 511.19
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-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876285
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-heptylphenyl)ethyl]phenyl]ethynyl]naphthalene?
The IUPAC name of 1-fluoro-6-heptyl-2-[2-[4-[2-(4-heptylphenyl)ethyl]phenyl]ethynyl]naphthalene (CID 139876181) is 1-fluoro-6-heptyl-2-[2-[4-[2-(4-heptylphenyl)ethyl]phenyl]ethynyl]naphthalene.
What is the SMILES notation for 1-fluoro-6-heptyl-2-[2-[4-[2-(4-heptylphenyl)ethyl]phenyl]ethynyl]naphthalene?
The canonical SMILES for 1-fluoro-6-heptyl-2-[2-[4-[2-(4-heptylphenyl)ethyl]phenyl]ethynyl]naphthalene is CCCCCCCc1ccc(CCc2ccc(C#Cc3ccc4cc(CCCCCCC)ccc4c3F)cc2)cc1.
What is the InChIKey of 1-fluoro-6-heptyl-2-[2-[4-[2-(4-heptylphenyl)ethyl]phenyl]ethynyl]naphthalene?
The InChIKey is BWWNGMXZBXKAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47F/c1-3-5-7-9-11-13-32-15-17-33(18-16-32)19-20-34-21-23-35(24-22-34)25-27-37-28-29-38-31-36(14-12-10-8-6-4-2)26-30-39(38)40(37)41/h15-18,21-24,26,28-31H,3-14,19-20H2,1-2H3.
What are the key properties of 1-fluoro-6-heptyl-2-[2-[4-[2-(4-heptylphenyl)ethyl]phenyl]ethynyl]naphthalene?
1-fluoro-6-heptyl-2-[2-[4-[2-(4-heptylphenyl)ethyl]phenyl]ethynyl]naphthalene has a molecular weight of 546.81 g/mol, XLogP of 11.19, 15 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-heptylphenyl)ethyl]phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139876181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).