4-[4-[4,6-bis[4-(4-aminophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]aniline

C39H30N6 — CID 154703059

IUPAC4-[4-[4,6-bis[4-(4-aminophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]aniline
SMILESNc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc(N)cc5)cc4)nc(-c4ccc(-c5ccc(N)cc5)cc4)n3)cc2)cc1
InChIInChI=1S/C39H30N6/c40-34-19-13-28(14-20-34)25-1-7-31(8-2-25)37-43-38(32-9-3-26(4-10-32)29-15-21-35(41)22-16-29)45-39(44-37)33-11-5-27(6-12-33)30-17-23-36(42)24-18-30/h1-24H,40-42H2
InChIKeyYZHZLVSLFBPKBX-UHFFFAOYSA-N
MW582.71 g/mol
LogP8.62
Rot. Bonds6

About 4-[4-[4,6-bis[4-(4-aminophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]aniline

4-[4-[4,6-bis[4-(4-aminophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]aniline (PubChem CID 154703059) has the molecular formula C39H30N6 and a molecular weight of 582.71 g/mol. Its IUPAC name is 4-[4-[4,6-bis[4-(4-aminophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]aniline.

Molecular Properties

Compound Name4-[4-[4,6-bis[4-(4-aminophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]aniline
PubChem CID154703059
Molecular FormulaC39H30N6
Molecular Weight582.71 g/mol
Exact Mass582.25
IUPAC Name4-[4-[4,6-bis[4-(4-aminophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]aniline
SMILESNc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc(N)cc5)cc4)nc(-c4ccc(-c5ccc(N)cc5)cc4)n3)cc2)cc1
InChIInChI=1S/C39H30N6/c40-34-19-13-28(14-20-34)25-1-7-31(8-2-25)37-43-38(32-9-3-26(4-10-32)29-15-21-35(41)22-16-29)45-39(44-37)33-11-5-27(6-12-33)30-17-23-36(42)24-18-30/h1-24H,40-42H2
InChIKeyYZHZLVSLFBPKBX-UHFFFAOYSA-N
XLogP8.62
TPSA116.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.71
LogP ≤ 58.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4,6-bis[4-(4-aminophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]aniline?
The IUPAC name of 4-[4-[4,6-bis[4-(4-aminophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]aniline (CID 154703059) is 4-[4-[4,6-bis[4-(4-aminophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]aniline.
What is the SMILES notation for 4-[4-[4,6-bis[4-(4-aminophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]aniline?
The canonical SMILES for 4-[4-[4,6-bis[4-(4-aminophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]aniline is Nc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc(N)cc5)cc4)nc(-c4ccc(-c5ccc(N)cc5)cc4)n3)cc2)cc1.
What is the InChIKey of 4-[4-[4,6-bis[4-(4-aminophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]aniline?
The InChIKey is YZHZLVSLFBPKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30N6/c40-34-19-13-28(14-20-34)25-1-7-31(8-2-25)37-43-38(32-9-3-26(4-10-32)29-15-21-35(41)22-16-29)45-39(44-37)33-11-5-27(6-12-33)30-17-23-36(42)24-18-30/h1-24H,40-42H2.
What are the key properties of 4-[4-[4,6-bis[4-(4-aminophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]aniline?
4-[4-[4,6-bis[4-(4-aminophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]aniline has a molecular weight of 582.71 g/mol, XLogP of 8.62, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4,6-bis[4-(4-aminophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]aniline is sourced from PubChem (CID 154703059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).