(E)-3-(4-chlorophenyl)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]prop-2-en-1-one

C30H23ClN6O — CID 45028633

About (E)-3-(4-chlorophenyl)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]prop-2-en-1-one

(E)-3-(4-chlorophenyl)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]prop-2-en-1-one (PubChem CID 45028633) has the molecular formula C30H23ClN6O and a molecular weight of 519.01 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(4-chlorophenyl)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]prop-2-en-1-one
• PubChem CID: 45028633
• Molecular Formula: C30H23ClN6O
• Molecular Weight: 519.01 g/mol
• Exact Mass: 518.16
• IUPAC Name: (E)-3-(4-chlorophenyl)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]prop-2-en-1-one
• SMILES: O=C(/C=C/c1ccc(Cl)cc1)c1cccc(Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1
• InChI: InChI=1S/C30H23ClN6O/c31-23-17-14-21(15-18-23)16-19-27(38)22-8-7-13-26(20-22)34-30-36-28(32-24-9-3-1-4-10-24)35-29(37-30)33-25-11-5-2-6-12-25/h1-20H,(H3,32,33,34,35,36,37)/b19-16+
• InChIKey: PBVBPNGOWYTQAH-KNTRCKAVSA-N
• XLogP: 7.65
• TPSA: 91.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.01
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]prop-2-en-1-one?

The IUPAC name of (E)-3-(4-chlorophenyl)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]prop-2-en-1-one (CID 45028633) is (E)-3-(4-chlorophenyl)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(4-chlorophenyl)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(4-chlorophenyl)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc(Cl)cc1)c1cccc(Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1.

What is the InChIKey of (E)-3-(4-chlorophenyl)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]prop-2-en-1-one?

The InChIKey is PBVBPNGOWYTQAH-KNTRCKAVSA-N. The full InChI is InChI=1S/C30H23ClN6O/c31-23-17-14-21(15-18-23)16-19-27(38)22-8-7-13-26(20-22)34-30-36-28(32-24-9-3-1-4-10-24)35-29(37-30)33-25-11-5-2-6-12-25/h1-20H,(H3,32,33,34,35,36,37)/b19-16+.

What are the key properties of (E)-3-(4-chlorophenyl)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]prop-2-en-1-one?

(E)-3-(4-chlorophenyl)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]prop-2-en-1-one has a molecular weight of 519.01 g/mol, XLogP of 7.65, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-chlorophenyl)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]prop-2-en-1-one is sourced from PubChem (CID 45028633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).