4-(4-anilinophenyl)-N-phenylaniline;1-bromo-4-[2-(4-bromophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene

C39H28Br2F6N2 — CID 159574715

IUPAC4-(4-anilinophenyl)-N-phenylaniline;1-bromo-4-[2-(4-bromophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene
SMILESFC(F)(F)C(c1ccc(Br)cc1)(c1ccc(Br)cc1)C(F)(F)F.c1ccc(Nc2ccc(-c3ccc(Nc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C24H20N2.C15H8Br2F6/c1-3-7-21(8-4-1)25-23-15-11-19(12-16-23)20-13-17-24(18-14-20)26-22-9-5-2-6-10-22;16-11-5-1-9(2-6-11)13(14(18,19)20,15(21,22)23)10-3-7-12(17)8-4-10/h1-18,25-26H;1-8H
InChIKeyMIGHNAHBNRIKSZ-UHFFFAOYSA-N
MW798.46 g/mol
LogP13.46
Rot. Bonds7

About 4-(4-anilinophenyl)-N-phenylaniline;1-bromo-4-[2-(4-bromophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene

4-(4-anilinophenyl)-N-phenylaniline;1-bromo-4-[2-(4-bromophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene (PubChem CID 159574715) has the molecular formula C39H28Br2F6N2 and a molecular weight of 798.46 g/mol. Its IUPAC name is 4-(4-anilinophenyl)-N-phenylaniline;1-bromo-4-[2-(4-bromophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene.

Molecular Properties

Compound Name4-(4-anilinophenyl)-N-phenylaniline;1-bromo-4-[2-(4-bromophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene
PubChem CID159574715
Molecular FormulaC39H28Br2F6N2
Molecular Weight798.46 g/mol
Exact Mass796.05
IUPAC Name4-(4-anilinophenyl)-N-phenylaniline;1-bromo-4-[2-(4-bromophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene
SMILESFC(F)(F)C(c1ccc(Br)cc1)(c1ccc(Br)cc1)C(F)(F)F.c1ccc(Nc2ccc(-c3ccc(Nc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C24H20N2.C15H8Br2F6/c1-3-7-21(8-4-1)25-23-15-11-19(12-16-23)20-13-17-24(18-14-20)26-22-9-5-2-6-10-22;16-11-5-1-9(2-6-11)13(14(18,19)20,15(21,22)23)10-3-7-12(17)8-4-10/h1-18,25-26H;1-8H
InChIKeyMIGHNAHBNRIKSZ-UHFFFAOYSA-N
XLogP13.46
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.46
LogP ≤ 513.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-anilinophenyl)-N-phenylaniline;1-bromo-4-[2-(4-bromophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene?
The IUPAC name of 4-(4-anilinophenyl)-N-phenylaniline;1-bromo-4-[2-(4-bromophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene (CID 159574715) is 4-(4-anilinophenyl)-N-phenylaniline;1-bromo-4-[2-(4-bromophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene.
What is the SMILES notation for 4-(4-anilinophenyl)-N-phenylaniline;1-bromo-4-[2-(4-bromophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene?
The canonical SMILES for 4-(4-anilinophenyl)-N-phenylaniline;1-bromo-4-[2-(4-bromophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene is FC(F)(F)C(c1ccc(Br)cc1)(c1ccc(Br)cc1)C(F)(F)F.c1ccc(Nc2ccc(-c3ccc(Nc4ccccc4)cc3)cc2)cc1.
What is the InChIKey of 4-(4-anilinophenyl)-N-phenylaniline;1-bromo-4-[2-(4-bromophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene?
The InChIKey is MIGHNAHBNRIKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2.C15H8Br2F6/c1-3-7-21(8-4-1)25-23-15-11-19(12-16-23)20-13-17-24(18-14-20)26-22-9-5-2-6-10-22;16-11-5-1-9(2-6-11)13(14(18,19)20,15(21,22)23)10-3-7-12(17)8-4-10/h1-18,25-26H;1-8H.
What are the key properties of 4-(4-anilinophenyl)-N-phenylaniline;1-bromo-4-[2-(4-bromophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene?
4-(4-anilinophenyl)-N-phenylaniline;1-bromo-4-[2-(4-bromophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene has a molecular weight of 798.46 g/mol, XLogP of 13.46, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-anilinophenyl)-N-phenylaniline;1-bromo-4-[2-(4-bromophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene is sourced from PubChem (CID 159574715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).