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

C30H20F6 — CID 123182329

IUPAC5-[4-[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]phenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
SMILESC=CCCC(F)=C(F)c1ccc(-c2ccc(-c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1
InChIInChI=1S/C30H20F6/c1-2-3-4-25(31)29(35)21-11-9-19(10-12-21)18-5-7-20(8-6-18)22-13-14-24(26(32)15-22)23-16-27(33)30(36)28(34)17-23/h2,5-17H,1,3-4H2
InChIKeyVTVOOFPAXIDTJL-UHFFFAOYSA-N
MW494.48 g/mol
LogP9.82
Rot. Bonds7

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

5-[4-[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]phenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene (PubChem CID 123182329) has the molecular formula C30H20F6 and a molecular weight of 494.48 g/mol. Its IUPAC name is 5-[4-[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]phenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-[4-[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]phenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
PubChem CID123182329
Molecular FormulaC30H20F6
Molecular Weight494.48 g/mol
Exact Mass494.15
IUPAC Name5-[4-[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]phenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
SMILESC=CCCC(F)=C(F)c1ccc(-c2ccc(-c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1
InChIInChI=1S/C30H20F6/c1-2-3-4-25(31)29(35)21-11-9-19(10-12-21)18-5-7-20(8-6-18)22-13-14-24(26(32)15-22)23-16-27(33)30(36)28(34)17-23/h2,5-17H,1,3-4H2
InChIKeyVTVOOFPAXIDTJL-UHFFFAOYSA-N
XLogP9.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.48
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]-2,6-difluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane
CID 123767063
1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-prop-2-enylphenyl)phenyl]phenyl]benzene
CID 69096700
2-chloro-5-[4-[[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]-2,6-difluorophenyl]-difluoromethoxy]phenyl]-1,3-difluorobenzene
CID 123558848
5-[4-[4-[2-[4-(1,2-difluoroprop-1-enyl)phenyl]ethyl]phenyl]-2-fluorophenyl]-1,3-difluoro-2-oct-7-enylbenzene
CID 123698965
5-[4-[1,2-difluoro-2-[4-(4-propylphenyl)phenyl]ethenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 123579060
2-but-3-enyl-5-[4-[2-[4-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-fluorophenyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene
CID 123708542
5-[4-[4-(1,2-difluoroprop-1-enyl)phenyl]phenyl]-1,2,3-trifluorobenzene
CID 123905561
1,2,3-trifluoro-5-[2-fluoro-4-[4-(5-methylhexa-2,4-dien-2-yl)phenyl]phenyl]benzene
CID 123834454
1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]benzene
CID 158177832
1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]benzene
CID 59814115
5-[4-(4-but-3-enylphenyl)-2-fluorophenyl]-2-chloro-1,3-difluorobenzene
CID 59207606
5-[4-(1,2-difluorohepta-1,5-dienyl)-2-fluorophenyl]-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]-1,3-difluorobenzene
CID 123982699

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]phenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene?
The IUPAC name of 5-[4-[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]phenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene (CID 123182329) is 5-[4-[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]phenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-[4-[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]phenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene?
The canonical SMILES for 5-[4-[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]phenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene is C=CCCC(F)=C(F)c1ccc(-c2ccc(-c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1.
What is the InChIKey of 5-[4-[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]phenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene?
The InChIKey is VTVOOFPAXIDTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F6/c1-2-3-4-25(31)29(35)21-11-9-19(10-12-21)18-5-7-20(8-6-18)22-13-14-24(26(32)15-22)23-16-27(33)30(36)28(34)17-23/h2,5-17H,1,3-4H2.
What are the key properties of 5-[4-[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]phenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene?
5-[4-[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]phenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene has a molecular weight of 494.48 g/mol, XLogP of 9.82, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]phenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene is sourced from PubChem (CID 123182329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).