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

C30H23N7O3 — CID 45482960

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

(E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 45482960) has the molecular formula C30H23N7O3 and a molecular weight of 529.56 g/mol. Its IUPAC name is (E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(4-nitrophenyl)prop-2-en-1-one
• PubChem CID: 45482960
• Molecular Formula: C30H23N7O3
• Molecular Weight: 529.56 g/mol
• Exact Mass: 529.19
• IUPAC Name: (E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(4-nitrophenyl)prop-2-en-1-one
• SMILES: O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1
• InChI: InChI=1S/C30H23N7O3/c38-27(20-13-21-11-18-26(19-12-21)37(39)40)22-14-16-25(17-15-22)33-30-35-28(31-23-7-3-1-4-8-23)34-29(36-30)32-24-9-5-2-6-10-24/h1-20H,(H3,31,32,33,34,35,36)/b20-13+
• InChIKey: SNQCHJQCLDPOQM-DEDYPNTBSA-N
• XLogP: 6.91
• TPSA: 134.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.56
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(4-nitrophenyl)prop-2-en-1-one (CID 45482960) is (E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(4-nitrophenyl)prop-2-en-1-one.

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

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

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

The InChIKey is SNQCHJQCLDPOQM-DEDYPNTBSA-N. The full InChI is InChI=1S/C30H23N7O3/c38-27(20-13-21-11-18-26(19-12-21)37(39)40)22-14-16-25(17-15-22)33-30-35-28(31-23-7-3-1-4-8-23)34-29(36-30)32-24-9-5-2-6-10-24/h1-20H,(H3,31,32,33,34,35,36)/b20-13+.

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

(E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 529.56 g/mol, XLogP of 6.91, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 45482960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).