6-[2-[4-[2-(4-butyl-2,6-difluorophenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene

C30H18F6 — CID 139857736

IUPAC6-[2-[4-[2-(4-butyl-2,6-difluorophenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
SMILESCCCCc1cc(F)c(C#Cc2cc(F)c(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)c(F)c1
InChIInChI=1S/C30H18F6/c1-2-3-4-19-12-25(31)24(26(32)13-19)10-7-20-14-27(33)23(28(34)15-20)9-6-18-5-8-21-16-29(35)30(36)17-22(21)11-18/h5,8,11-17H,2-4H2,1H3
InChIKeyJKVTXVUVIHHNQZ-UHFFFAOYSA-N
MW492.46 g/mol
LogP7.82
Rot. Bonds3

About 6-[2-[4-[2-(4-butyl-2,6-difluorophenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene

6-[2-[4-[2-(4-butyl-2,6-difluorophenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene (PubChem CID 139857736) has the molecular formula C30H18F6 and a molecular weight of 492.46 g/mol. Its IUPAC name is 6-[2-[4-[2-(4-butyl-2,6-difluorophenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene.

Molecular Properties

Compound Name6-[2-[4-[2-(4-butyl-2,6-difluorophenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
PubChem CID139857736
Molecular FormulaC30H18F6
Molecular Weight492.46 g/mol
Exact Mass492.13
IUPAC Name6-[2-[4-[2-(4-butyl-2,6-difluorophenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
SMILESCCCCc1cc(F)c(C#Cc2cc(F)c(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)c(F)c1
InChIInChI=1S/C30H18F6/c1-2-3-4-19-12-25(31)24(26(32)13-19)10-7-20-14-27(33)23(28(34)15-20)9-6-18-5-8-21-16-29(35)30(36)17-22(21)11-18/h5,8,11-17H,2-4H2,1H3
InChIKeyJKVTXVUVIHHNQZ-UHFFFAOYSA-N
XLogP7.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.46
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139859605
6-[4-[2-(2,6-difluoro-4-pentylphenyl)ethynyl]-2-fluorophenyl]-2,3-difluoronaphthalene
CID 139846574
6-[2-[4-[2-[2,6-difluoro-4-(3-methoxypropyl)phenyl]ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139857924
6-[2-[4-[2-(4-butoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139858930
2,3-difluoro-6-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139858468
6-[2-[2,6-difluoro-4-[2-[4-(3-methoxypropyl)phenyl]ethyl]phenyl]ethynyl]-2,3-difluoronaphthalene
CID 139857638
6-[2-[4-[2-[2,6-difluoro-4-(methoxymethyl)phenyl]ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139859456
5-[2-(4-butylphenyl)ethynyl]-2-[2-(4-ethylphenyl)ethynyl]-1,3-difluorobenzene
CID 54272628
5-butyl-2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluorobenzene
CID 67683143
6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139857546
2,3-difluoro-6-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139859006
1,3-difluoro-2,5-bis[2-(4-octylphenyl)ethynyl]benzene
CID 18959970

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[2-(4-butyl-2,6-difluorophenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene?
The IUPAC name of 6-[2-[4-[2-(4-butyl-2,6-difluorophenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene (CID 139857736) is 6-[2-[4-[2-(4-butyl-2,6-difluorophenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene.
What is the SMILES notation for 6-[2-[4-[2-(4-butyl-2,6-difluorophenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene?
The canonical SMILES for 6-[2-[4-[2-(4-butyl-2,6-difluorophenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene is CCCCc1cc(F)c(C#Cc2cc(F)c(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)c(F)c1.
What is the InChIKey of 6-[2-[4-[2-(4-butyl-2,6-difluorophenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene?
The InChIKey is JKVTXVUVIHHNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18F6/c1-2-3-4-19-12-25(31)24(26(32)13-19)10-7-20-14-27(33)23(28(34)15-20)9-6-18-5-8-21-16-29(35)30(36)17-22(21)11-18/h5,8,11-17H,2-4H2,1H3.
What are the key properties of 6-[2-[4-[2-(4-butyl-2,6-difluorophenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene?
6-[2-[4-[2-(4-butyl-2,6-difluorophenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene has a molecular weight of 492.46 g/mol, XLogP of 7.82, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-[2-(4-butyl-2,6-difluorophenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene is sourced from PubChem (CID 139857736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).