5-[4-[4-[2-[4-(1,2-difluorohexa-1,3-dienyl)phenyl]ethenyl]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene

C32H21F7 — CID 123794846

IUPAC5-[4-[4-[2-[4-(1,2-difluorohexa-1,3-dienyl)phenyl]ethenyl]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
SMILESCCC=CC(F)=C(F)c1ccc(C=Cc2ccc(-c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C32H21F7/c1-2-3-4-26(33)31(38)21-10-7-19(8-11-21)5-6-20-9-13-24(27(34)15-20)22-12-14-25(28(35)16-22)23-17-29(36)32(39)30(37)18-23/h3-18H,2H2,1H3
InChIKeyWJSXCJWOSHXTBK-UHFFFAOYSA-N
MW538.51 g/mol
LogP10.46
Rot. Bonds7

About 5-[4-[4-[2-[4-(1,2-difluorohexa-1,3-dienyl)phenyl]ethenyl]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene

5-[4-[4-[2-[4-(1,2-difluorohexa-1,3-dienyl)phenyl]ethenyl]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene (PubChem CID 123794846) has the molecular formula C32H21F7 and a molecular weight of 538.51 g/mol. Its IUPAC name is 5-[4-[4-[2-[4-(1,2-difluorohexa-1,3-dienyl)phenyl]ethenyl]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-[4-[4-[2-[4-(1,2-difluorohexa-1,3-dienyl)phenyl]ethenyl]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
PubChem CID123794846
Molecular FormulaC32H21F7
Molecular Weight538.51 g/mol
Exact Mass538.15
IUPAC Name5-[4-[4-[2-[4-(1,2-difluorohexa-1,3-dienyl)phenyl]ethenyl]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
SMILESCCC=CC(F)=C(F)c1ccc(C=Cc2ccc(-c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C32H21F7/c1-2-3-4-26(33)31(38)21-10-7-19(8-11-21)5-6-20-9-13-24(27(34)15-20)22-12-14-25(28(35)16-22)23-17-29(36)32(39)30(37)18-23/h3-18H,2H2,1H3
InChIKeyWJSXCJWOSHXTBK-UHFFFAOYSA-N
XLogP10.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.51
LogP ≤ 510.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

p-Terphenyl
CID 7115
Benzene, 1,1',1'',1'''-(1,3-butadiene-1,4-diylidene)tetrakis-
CID 74060
p-Quaterphenyl
CID 8677
Quaterphenyl
CID 14422
Tetraphenylethylene
CID 69437
1,3,5-Triphenylbenzene
CID 11930
o-Quaterphenyl
CID 12549
1,1,2,2-Tetraphenylethane
CID 136454
4,4'-Diphenylstilbene
CID 5379121
6-Fluorochrysene
CID 255029
1,1,1,2-Tetraphenylethane
CID 137531
1,4-Dibenzylbenzene
CID 236047

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[2-[4-(1,2-difluorohexa-1,3-dienyl)phenyl]ethenyl]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene?
The IUPAC name of 5-[4-[4-[2-[4-(1,2-difluorohexa-1,3-dienyl)phenyl]ethenyl]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene (CID 123794846) is 5-[4-[4-[2-[4-(1,2-difluorohexa-1,3-dienyl)phenyl]ethenyl]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-[4-[4-[2-[4-(1,2-difluorohexa-1,3-dienyl)phenyl]ethenyl]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene?
The canonical SMILES for 5-[4-[4-[2-[4-(1,2-difluorohexa-1,3-dienyl)phenyl]ethenyl]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene is CCC=CC(F)=C(F)c1ccc(C=Cc2ccc(-c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 5-[4-[4-[2-[4-(1,2-difluorohexa-1,3-dienyl)phenyl]ethenyl]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene?
The InChIKey is WJSXCJWOSHXTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21F7/c1-2-3-4-26(33)31(38)21-10-7-19(8-11-21)5-6-20-9-13-24(27(34)15-20)22-12-14-25(28(35)16-22)23-17-29(36)32(39)30(37)18-23/h3-18H,2H2,1H3.
What are the key properties of 5-[4-[4-[2-[4-(1,2-difluorohexa-1,3-dienyl)phenyl]ethenyl]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene?
5-[4-[4-[2-[4-(1,2-difluorohexa-1,3-dienyl)phenyl]ethenyl]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene has a molecular weight of 538.51 g/mol, XLogP of 10.46, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[2-[4-(1,2-difluorohexa-1,3-dienyl)phenyl]ethenyl]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene is sourced from PubChem (CID 123794846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).