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

C39H28N4 — CID 23527761

IUPAC4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenylaniline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)n2)cc1
InChIInChI=1S/C39H28N4/c1-5-13-31(14-6-1)37-40-38(32-15-7-2-8-16-32)42-39(41-37)33-23-21-29(22-24-33)30-25-27-36(28-26-30)43(34-17-9-3-10-18-34)35-19-11-4-12-20-35/h1-28H
InChIKeyCRPHNAQJTBMXGX-UHFFFAOYSA-N
MW552.68 g/mol
LogP10.01
Rot. Bonds7

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

4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenylaniline (PubChem CID 23527761) has the molecular formula C39H28N4 and a molecular weight of 552.68 g/mol. Its IUPAC name is 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenylaniline
PubChem CID23527761
Molecular FormulaC39H28N4
Molecular Weight552.68 g/mol
Exact Mass552.23
IUPAC Name4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenylaniline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)n2)cc1
InChIInChI=1S/C39H28N4/c1-5-13-31(14-6-1)37-40-38(32-15-7-2-8-16-32)42-39(41-37)33-23-21-29(22-24-33)30-25-27-36(28-26-30)43(34-17-9-3-10-18-34)35-19-11-4-12-20-35/h1-28H
InChIKeyCRPHNAQJTBMXGX-UHFFFAOYSA-N
XLogP10.01
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenylaniline?
The IUPAC name of 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenylaniline (CID 23527761) is 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenylaniline?
The canonical SMILES for 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenylaniline is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)n2)cc1.
What is the InChIKey of 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenylaniline?
The InChIKey is CRPHNAQJTBMXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28N4/c1-5-13-31(14-6-1)37-40-38(32-15-7-2-8-16-32)42-39(41-37)33-23-21-29(22-24-33)30-25-27-36(28-26-30)43(34-17-9-3-10-18-34)35-19-11-4-12-20-35/h1-28H.
What are the key properties of 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenylaniline?
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenylaniline has a molecular weight of 552.68 g/mol, XLogP of 10.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenylaniline is sourced from PubChem (CID 23527761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).