1,3-bis[3,5-bis(trifluoromethyl)phenyl]-5-(3,5-dibromophenyl)benzene

C28H12Br2F12 — CID 163697559

IUPAC1,3-bis[3,5-bis(trifluoromethyl)phenyl]-5-(3,5-dibromophenyl)benzene
SMILESFC(F)(F)c1cc(-c2cc(-c3cc(Br)cc(Br)c3)cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C28H12Br2F12/c29-23-8-18(9-24(30)12-23)15-2-13(16-4-19(25(31,32)33)10-20(5-16)26(34,35)36)1-14(3-15)17-6-21(27(37,38)39)11-22(7-17)28(40,41)42/h1-12H
InChIKeyJYEXFZALJAGKDV-UHFFFAOYSA-N
MW736.19 g/mol
LogP12.29
Rot. Bonds3

About 1,3-bis[3,5-bis(trifluoromethyl)phenyl]-5-(3,5-dibromophenyl)benzene

1,3-bis[3,5-bis(trifluoromethyl)phenyl]-5-(3,5-dibromophenyl)benzene (PubChem CID 163697559) has the molecular formula C28H12Br2F12 and a molecular weight of 736.19 g/mol. Its IUPAC name is 1,3-bis[3,5-bis(trifluoromethyl)phenyl]-5-(3,5-dibromophenyl)benzene.

Molecular Properties

Compound Name1,3-bis[3,5-bis(trifluoromethyl)phenyl]-5-(3,5-dibromophenyl)benzene
PubChem CID163697559
Molecular FormulaC28H12Br2F12
Molecular Weight736.19 g/mol
Exact Mass733.91
IUPAC Name1,3-bis[3,5-bis(trifluoromethyl)phenyl]-5-(3,5-dibromophenyl)benzene
SMILESFC(F)(F)c1cc(-c2cc(-c3cc(Br)cc(Br)c3)cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C28H12Br2F12/c29-23-8-18(9-24(30)12-23)15-2-13(16-4-19(25(31,32)33)10-20(5-16)26(34,35)36)1-14(3-15)17-6-21(27(37,38)39)11-22(7-17)28(40,41)42/h1-12H
InChIKeyJYEXFZALJAGKDV-UHFFFAOYSA-N
XLogP12.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.19
LogP ≤ 512.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[3,5-bis(trifluoromethyl)phenyl]-5-(3,5-dibromophenyl)benzene?
The IUPAC name of 1,3-bis[3,5-bis(trifluoromethyl)phenyl]-5-(3,5-dibromophenyl)benzene (CID 163697559) is 1,3-bis[3,5-bis(trifluoromethyl)phenyl]-5-(3,5-dibromophenyl)benzene.
What is the SMILES notation for 1,3-bis[3,5-bis(trifluoromethyl)phenyl]-5-(3,5-dibromophenyl)benzene?
The canonical SMILES for 1,3-bis[3,5-bis(trifluoromethyl)phenyl]-5-(3,5-dibromophenyl)benzene is FC(F)(F)c1cc(-c2cc(-c3cc(Br)cc(Br)c3)cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 1,3-bis[3,5-bis(trifluoromethyl)phenyl]-5-(3,5-dibromophenyl)benzene?
The InChIKey is JYEXFZALJAGKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H12Br2F12/c29-23-8-18(9-24(30)12-23)15-2-13(16-4-19(25(31,32)33)10-20(5-16)26(34,35)36)1-14(3-15)17-6-21(27(37,38)39)11-22(7-17)28(40,41)42/h1-12H.
What are the key properties of 1,3-bis[3,5-bis(trifluoromethyl)phenyl]-5-(3,5-dibromophenyl)benzene?
1,3-bis[3,5-bis(trifluoromethyl)phenyl]-5-(3,5-dibromophenyl)benzene has a molecular weight of 736.19 g/mol, XLogP of 12.29, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[3,5-bis(trifluoromethyl)phenyl]-5-(3,5-dibromophenyl)benzene is sourced from PubChem (CID 163697559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).