3,4,5-tribromo-N,N-diphenylaniline

C18H12Br3N — CID 147691236

IUPAC3,4,5-tribromo-N,N-diphenylaniline
SMILESBrc1cc(N(c2ccccc2)c2ccccc2)cc(Br)c1Br
InChIInChI=1S/C18H12Br3N/c19-16-11-15(12-17(20)18(16)21)22(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12H
InChIKeyGRACEDUYBQRNSD-UHFFFAOYSA-N
MW482.01 g/mol
LogP7.44
Rot. Bonds3

About 3,4,5-tribromo-N,N-diphenylaniline

3,4,5-tribromo-N,N-diphenylaniline (PubChem CID 147691236) has the molecular formula C18H12Br3N and a molecular weight of 482.01 g/mol. Its IUPAC name is 3,4,5-tribromo-N,N-diphenylaniline.

Molecular Properties

Compound Name3,4,5-tribromo-N,N-diphenylaniline
PubChem CID147691236
Molecular FormulaC18H12Br3N
Molecular Weight482.01 g/mol
Exact Mass478.85
IUPAC Name3,4,5-tribromo-N,N-diphenylaniline
SMILESBrc1cc(N(c2ccccc2)c2ccccc2)cc(Br)c1Br
InChIInChI=1S/C18H12Br3N/c19-16-11-15(12-17(20)18(16)21)22(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12H
InChIKeyGRACEDUYBQRNSD-UHFFFAOYSA-N
XLogP7.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.01
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-N-[3-(N-[3-(N-[3-(N-[3,5-bis(N-phenylanilino)phenyl]anilino)phenyl]anilino)-5-(N-phenylanilino)phenyl]anilino)phenyl]-1-N,1-N,3-N,5-N,5-N-pentakis-phenylbenzene-1,3,5-triamine
CID 155054486
N,N-diphenylaniline;silane
CID 131739129
1-N,1-N,3-N-triphenyl-3-N-[3-(N-[3-(N-[3-(N-phenylanilino)phenyl]anilino)phenyl]anilino)phenyl]benzene-1,3-diamine
CID 58623553
1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
CID 4163727
1-N,1-N,3-N,3-N-tetraphenyl-5-silylbenzene-1,3-diamine
CID 123228848
azane;N,N-diphenylaniline;methane
CID 174725062
acetylene;N,N-diphenylaniline
CID 162160270
N,N-diphenylaniline;ethene
CID 135186601
2-bromo-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
CID 170040263
3,5-dimethyl-N,N-diphenylaniline
CID 10516410
tris(1,1'-biphenyl);N,N-diphenylaniline
CID 175290151
ethane;1-N,1-N,4-N,4-N-tetraphenylbenzene-1,4-diamine
CID 91310242

Frequently Asked Questions

What is the IUPAC name of 3,4,5-tribromo-N,N-diphenylaniline?
The IUPAC name of 3,4,5-tribromo-N,N-diphenylaniline (CID 147691236) is 3,4,5-tribromo-N,N-diphenylaniline.
What is the SMILES notation for 3,4,5-tribromo-N,N-diphenylaniline?
The canonical SMILES for 3,4,5-tribromo-N,N-diphenylaniline is Brc1cc(N(c2ccccc2)c2ccccc2)cc(Br)c1Br.
What is the InChIKey of 3,4,5-tribromo-N,N-diphenylaniline?
The InChIKey is GRACEDUYBQRNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Br3N/c19-16-11-15(12-17(20)18(16)21)22(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12H.
What are the key properties of 3,4,5-tribromo-N,N-diphenylaniline?
3,4,5-tribromo-N,N-diphenylaniline has a molecular weight of 482.01 g/mol, XLogP of 7.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-tribromo-N,N-diphenylaniline is sourced from PubChem (CID 147691236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).