3-[[4,6-bis(2-hydroxy-4-nitroanilino)-1,3,5-triazin-2-yl]amino]-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one

C32H24N10O8 — CID 11980224

About 3-[[4,6-bis(2-hydroxy-4-nitroanilino)-1,3,5-triazin-2-yl]amino]-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one

3-[[4,6-bis(2-hydroxy-4-nitroanilino)-1,3,5-triazin-2-yl]amino]-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one (PubChem CID 11980224) has the molecular formula C32H24N10O8 and a molecular weight of 676.61 g/mol. Its IUPAC name is 3-[[4,6-bis(2-hydroxy-4-nitroanilino)-1,3,5-triazin-2-yl]amino]-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one.

Molecular Properties

• Compound Name: 3-[[4,6-bis(2-hydroxy-4-nitroanilino)-1,3,5-triazin-2-yl]amino]-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one
• PubChem CID: 11980224
• Molecular Formula: C32H24N10O8
• Molecular Weight: 676.61 g/mol
• Exact Mass: 676.18
• IUPAC Name: 3-[[4,6-bis(2-hydroxy-4-nitroanilino)-1,3,5-triazin-2-yl]amino]-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one
• SMILES: COc1ccc(C=C2N=C(c3ccccc3)N(Nc3nc(Nc4ccc([N+](=O)[O-])cc4O)nc(Nc4ccc([N+](=O)[O-])cc4O)n3)C2=O)cc1
• InChI: InChI=1S/C32H24N10O8/c1-50-22-11-7-18(8-12-22)15-25-29(45)40(28(33-25)19-5-3-2-4-6-19)39-32-37-30(34-23-13-9-20(41(46)47)16-26(23)43)36-31(38-32)35-24-14-10-21(42(48)49)17-27(24)44/h2-17,43-44H,1H3,(H3,34,35,36,37,38,39)
• InChIKey: IZNDHLHPVNFMFI-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 243.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	676.61
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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 3-[[4,6-bis(2-hydroxy-4-nitroanilino)-1,3,5-triazin-2-yl]amino]-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one?

The IUPAC name of 3-[[4,6-bis(2-hydroxy-4-nitroanilino)-1,3,5-triazin-2-yl]amino]-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one (CID 11980224) is 3-[[4,6-bis(2-hydroxy-4-nitroanilino)-1,3,5-triazin-2-yl]amino]-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one.

What is the SMILES notation for 3-[[4,6-bis(2-hydroxy-4-nitroanilino)-1,3,5-triazin-2-yl]amino]-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one?

The canonical SMILES for 3-[[4,6-bis(2-hydroxy-4-nitroanilino)-1,3,5-triazin-2-yl]amino]-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one is COc1ccc(C=C2N=C(c3ccccc3)N(Nc3nc(Nc4ccc([N+](=O)[O-])cc4O)nc(Nc4ccc([N+](=O)[O-])cc4O)n3)C2=O)cc1.

What is the InChIKey of 3-[[4,6-bis(2-hydroxy-4-nitroanilino)-1,3,5-triazin-2-yl]amino]-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one?

The InChIKey is IZNDHLHPVNFMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N10O8/c1-50-22-11-7-18(8-12-22)15-25-29(45)40(28(33-25)19-5-3-2-4-6-19)39-32-37-30(34-23-13-9-20(41(46)47)16-26(23)43)36-31(38-32)35-24-14-10-21(42(48)49)17-27(24)44/h2-17,43-44H,1H3,(H3,34,35,36,37,38,39).

What are the key properties of 3-[[4,6-bis(2-hydroxy-4-nitroanilino)-1,3,5-triazin-2-yl]amino]-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one?

3-[[4,6-bis(2-hydroxy-4-nitroanilino)-1,3,5-triazin-2-yl]amino]-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one has a molecular weight of 676.61 g/mol, XLogP of 5.25, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4,6-bis(2-hydroxy-4-nitroanilino)-1,3,5-triazin-2-yl]amino]-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one is sourced from PubChem (CID 11980224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).