2-[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-heptylnaphthalene

C37H37F — CID 139877237

IUPAC2-[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-heptylnaphthalene
SMILESCCCCCCCc1ccc2c(F)c(C#Cc3ccc(C#Cc4ccc(CCCC)cc4)cc3)ccc2c1
InChIInChI=1S/C37H37F/c1-3-5-7-8-9-11-33-23-27-36-35(28-33)26-25-34(37(36)38)24-22-32-20-18-31(19-21-32)17-16-30-14-12-29(13-15-30)10-6-4-2/h12-15,18-21,23,25-28H,3-11H2,1-2H3
InChIKeyUHRIBKHXEZCCFS-UHFFFAOYSA-N
MW500.70 g/mol
LogP9.63
Rot. Bonds9

About 2-[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-heptylnaphthalene

2-[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-heptylnaphthalene (PubChem CID 139877237) has the molecular formula C37H37F and a molecular weight of 500.70 g/mol. Its IUPAC name is 2-[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-heptylnaphthalene.

Molecular Properties

Compound Name2-[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-heptylnaphthalene
PubChem CID139877237
Molecular FormulaC37H37F
Molecular Weight500.70 g/mol
Exact Mass500.29
IUPAC Name2-[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-heptylnaphthalene
SMILESCCCCCCCc1ccc2c(F)c(C#Cc3ccc(C#Cc4ccc(CCCC)cc4)cc3)ccc2c1
InChIInChI=1S/C37H37F/c1-3-5-7-8-9-11-33-23-27-36-35(28-33)26-25-34(37(36)38)24-22-32-20-18-31(19-21-32)17-16-30-14-12-29(13-15-30)10-6-4-2/h12-15,18-21,23,25-28H,3-11H2,1-2H3
InChIKeyUHRIBKHXEZCCFS-UHFFFAOYSA-N
XLogP9.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.70
LogP ≤ 59.63
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-heptyl-2-[2-[4-[2-(4-heptylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876181
1-fluoro-6-hexyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876067
1-fluoro-6-[2-(4-pentylphenyl)ethyl]-2-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 139876192
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
2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylphenyl)ethyl]naphthalene
CID 139877472
6-ethyl-1-fluoro-2-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139877504
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-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene
CID 139876878
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-(trifluoromethoxy)phenyl]ethynyl]naphthalene
CID 139851030

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-heptylnaphthalene?
The IUPAC name of 2-[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-heptylnaphthalene (CID 139877237) is 2-[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-heptylnaphthalene.
What is the SMILES notation for 2-[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-heptylnaphthalene?
The canonical SMILES for 2-[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-heptylnaphthalene is CCCCCCCc1ccc2c(F)c(C#Cc3ccc(C#Cc4ccc(CCCC)cc4)cc3)ccc2c1.
What is the InChIKey of 2-[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-heptylnaphthalene?
The InChIKey is UHRIBKHXEZCCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F/c1-3-5-7-8-9-11-33-23-27-36-35(28-33)26-25-34(37(36)38)24-22-32-20-18-31(19-21-32)17-16-30-14-12-29(13-15-30)10-6-4-2/h12-15,18-21,23,25-28H,3-11H2,1-2H3.
What are the key properties of 2-[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-heptylnaphthalene?
2-[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-heptylnaphthalene has a molecular weight of 500.70 g/mol, XLogP of 9.63, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-heptylnaphthalene is sourced from PubChem (CID 139877237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).