4-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenylaniline

C39H27BrN4 — CID 142497327

IUPAC4-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenylaniline
SMILESBrc1cc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C39H27BrN4/c40-33-26-31(28-21-23-36(24-22-28)44(34-17-9-3-10-18-34)35-19-11-4-12-20-35)25-32(27-33)39-42-37(29-13-5-1-6-14-29)41-38(43-39)30-15-7-2-8-16-30/h1-27H
InChIKeyNWODPYJIOXSBRU-UHFFFAOYSA-N
MW631.58 g/mol
LogP10.77
Rot. Bonds7

About 4-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenylaniline

4-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenylaniline (PubChem CID 142497327) has the molecular formula C39H27BrN4 and a molecular weight of 631.58 g/mol. Its IUPAC name is 4-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenylaniline
PubChem CID142497327
Molecular FormulaC39H27BrN4
Molecular Weight631.58 g/mol
Exact Mass630.14
IUPAC Name4-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenylaniline
SMILESBrc1cc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C39H27BrN4/c40-33-26-31(28-21-23-36(24-22-28)44(34-17-9-3-10-18-34)35-19-11-4-12-20-35)25-32(27-33)39-42-37(29-13-5-1-6-14-29)41-38(43-39)30-15-7-2-8-16-30/h1-27H
InChIKeyNWODPYJIOXSBRU-UHFFFAOYSA-N
XLogP10.77
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.58
LogP ≤ 510.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

10-(4-(4,6-Diphenyl-1,3,5-triazin-2-yl)phenyl)-9,9-dimethyl-9,10-dihydroacridine
CID 118528399
2-(3'-Bromo-[1,1'-biphenyl]-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 90135706
2-(4,6-diphenyl-1,3,5-triazine-2-yl)-N,N-di-p-tolylaniline
CID 132992977
2-(4,6-diphenyl-1,3,5-triazin-2-yl)-N,N-diphenylaniline
CID 132993147
N-(4-fluorophenyl)-N-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-4,6-diphenyl-1,3,5-triazin-2-amine
CID 89727491
N-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]phenyl]-2,3,4-trifluoro-N-phenylaniline
CID 90224319
N-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)phenyl]-N-(4-fluorophenyl)-4,6-diphenyl-1,3,5-triazin-2-amine
CID 90336215
4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-N,N-diphenylaniline
CID 139321889
4-[2-[4-[4,6-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-(N-phenylanilino)phenyl]propan-2-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-N,N-diphenylaniline
CID 139321940
4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(N-phenylanilino)phenyl]propan-2-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]propan-2-yl]-N,N-diphenylaniline
CID 139321999
2-N,4-N-bis(4-tert-butylphenyl)-2-N,4-N-bis(4-fluorophenyl)-6-phenyl-1,3,5-triazine-2,4-diamine
CID 142075069
benzylbenzene;2-[4-[2-(4-bromophenyl)-1,1,1-trifluoropropan-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]-N,N-diphenylaniline
CID 160450730

Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenylaniline?
The IUPAC name of 4-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenylaniline (CID 142497327) is 4-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenylaniline?
The canonical SMILES for 4-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenylaniline is Brc1cc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.
What is the InChIKey of 4-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenylaniline?
The InChIKey is NWODPYJIOXSBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27BrN4/c40-33-26-31(28-21-23-36(24-22-28)44(34-17-9-3-10-18-34)35-19-11-4-12-20-35)25-32(27-33)39-42-37(29-13-5-1-6-14-29)41-38(43-39)30-15-7-2-8-16-30/h1-27H.
What are the key properties of 4-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenylaniline?
4-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenylaniline has a molecular weight of 631.58 g/mol, XLogP of 10.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenylaniline is sourced from PubChem (CID 142497327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).