2-(2,2-difluoroethenyl)-6-[2,6-difluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-1,3-difluoronaphthalene

C29H21F7 — CID 139855817

IUPAC2-(2,2-difluoroethenyl)-6-[2,6-difluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-1,3-difluoronaphthalene
SMILESCCCCCc1ccc(-c2cc(F)c(-c3ccc4c(F)c(C=C(F)F)c(F)cc4c3)c(F)c2)c(F)c1
InChIInChI=1S/C29H21F7/c1-2-3-4-5-16-6-8-20(23(30)10-16)19-13-25(32)28(26(33)14-19)17-7-9-21-18(11-17)12-24(31)22(29(21)36)15-27(34)35/h6-15H,2-5H2,1H3
InChIKeyQSPFLAVMLVYVBR-UHFFFAOYSA-N
MW502.47 g/mol
LogP9.84
Rot. Bonds7

About 2-(2,2-difluoroethenyl)-6-[2,6-difluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-1,3-difluoronaphthalene

2-(2,2-difluoroethenyl)-6-[2,6-difluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-1,3-difluoronaphthalene (PubChem CID 139855817) has the molecular formula C29H21F7 and a molecular weight of 502.47 g/mol. Its IUPAC name is 2-(2,2-difluoroethenyl)-6-[2,6-difluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-1,3-difluoronaphthalene.

Molecular Properties

Compound Name2-(2,2-difluoroethenyl)-6-[2,6-difluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-1,3-difluoronaphthalene
PubChem CID139855817
Molecular FormulaC29H21F7
Molecular Weight502.47 g/mol
Exact Mass502.15
IUPAC Name2-(2,2-difluoroethenyl)-6-[2,6-difluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-1,3-difluoronaphthalene
SMILESCCCCCc1ccc(-c2cc(F)c(-c3ccc4c(F)c(C=C(F)F)c(F)cc4c3)c(F)c2)c(F)c1
InChIInChI=1S/C29H21F7/c1-2-3-4-5-16-6-8-20(23(30)10-16)19-13-25(32)28(26(33)14-19)17-7-9-21-18(11-17)12-24(31)22(29(21)36)15-27(34)35/h6-15H,2-5H2,1H3
InChIKeyQSPFLAVMLVYVBR-UHFFFAOYSA-N
XLogP9.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.47
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-difluoroethenyl)-1,3-difluoro-6-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]naphthalene
CID 139856184
6-[2,6-difluoro-4-(2-fluoro-4-heptylphenyl)phenyl]-1,2,3-trifluoronaphthalene
CID 139846986
2-(2,2-difluoroethenyl)-6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1,3-difluoronaphthalene
CID 139855835
6-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene
CID 139846752
2-(2,2-difluoroethenyl)-6-(2,6-difluoro-4-pentylphenyl)-1,3,8-trifluoronaphthalene
CID 139855232
2-(2,2-difluoroethenyl)-1-fluoro-6-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]naphthalene
CID 139855966
6-[2,6-difluoro-4-(2-fluoro-4-heptylphenyl)phenyl]-2,3-difluoronaphthalene
CID 139846711
6-(4-but-3-enyl-2-fluorophenyl)-2-(2,2-difluoroethenyl)-1,3-difluoronaphthalene
CID 139856030
6-[4-(4-butyl-2-fluorophenyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene
CID 139847281
6-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-2,3-difluoronaphthalene
CID 139847069
1-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 118593552
6-[2,6-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-1,2-difluoronaphthalene
CID 139847336

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethenyl)-6-[2,6-difluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-1,3-difluoronaphthalene?
The IUPAC name of 2-(2,2-difluoroethenyl)-6-[2,6-difluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-1,3-difluoronaphthalene (CID 139855817) is 2-(2,2-difluoroethenyl)-6-[2,6-difluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-1,3-difluoronaphthalene.
What is the SMILES notation for 2-(2,2-difluoroethenyl)-6-[2,6-difluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-1,3-difluoronaphthalene?
The canonical SMILES for 2-(2,2-difluoroethenyl)-6-[2,6-difluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-1,3-difluoronaphthalene is CCCCCc1ccc(-c2cc(F)c(-c3ccc4c(F)c(C=C(F)F)c(F)cc4c3)c(F)c2)c(F)c1.
What is the InChIKey of 2-(2,2-difluoroethenyl)-6-[2,6-difluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-1,3-difluoronaphthalene?
The InChIKey is QSPFLAVMLVYVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F7/c1-2-3-4-5-16-6-8-20(23(30)10-16)19-13-25(32)28(26(33)14-19)17-7-9-21-18(11-17)12-24(31)22(29(21)36)15-27(34)35/h6-15H,2-5H2,1H3.
What are the key properties of 2-(2,2-difluoroethenyl)-6-[2,6-difluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-1,3-difluoronaphthalene?
2-(2,2-difluoroethenyl)-6-[2,6-difluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-1,3-difluoronaphthalene has a molecular weight of 502.47 g/mol, XLogP of 9.84, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethenyl)-6-[2,6-difluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-1,3-difluoronaphthalene is sourced from PubChem (CID 139855817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).