(4E)-4-[4-diphenylazaniumylidene-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]cyclohexa-2,5-dien-1-ylidene]-3-oxo-2-[2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-4-(N-phenylanilino)phenyl]cyclobuten-1-olate

C56H38N8O6 — CID 153489095

About (4E)-4-[4-diphenylazaniumylidene-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]cyclohexa-2,5-dien-1-ylidene]-3-oxo-2-[2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-4-(N-phenylanilino)phenyl]cyclobuten-1-olate

(4E)-4-[4-diphenylazaniumylidene-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]cyclohexa-2,5-dien-1-ylidene]-3-oxo-2-[2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-4-(N-phenylanilino)phenyl]cyclobuten-1-olate (PubChem CID 153489095) has the molecular formula C56H38N8O6 and a molecular weight of 918.97 g/mol. Its IUPAC name is (4E)-4-[4-diphenylazaniumylidene-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]cyclohexa-2,5-dien-1-ylidene]-3-oxo-2-[2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-4-(N-phenylanilino)phenyl]cyclobuten-1-olate.

Molecular Properties

• Compound Name: (4E)-4-[4-diphenylazaniumylidene-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]cyclohexa-2,5-dien-1-ylidene]-3-oxo-2-[2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-4-(N-phenylanilino)phenyl]cyclobuten-1-olate
• PubChem CID: 153489095
• Molecular Formula: C56H38N8O6
• Molecular Weight: 918.97 g/mol
• Exact Mass: 918.29
• IUPAC Name: (4E)-4-[4-diphenylazaniumylidene-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]cyclohexa-2,5-dien-1-ylidene]-3-oxo-2-[2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-4-(N-phenylanilino)phenyl]cyclobuten-1-olate
• SMILES: O=C1C(c2ccc(N(c3ccccc3)c3ccccc3)cc2NC(=O)c2ccc3[nH]c(=O)[nH]c3c2)=C([O-])/C1=C1/C=CC(=[N+](c2ccccc2)c2ccccc2)C=C1NC(=O)c1ccc2[nH]c(=O)[nH]c2c1
• InChI: InChI=1S/C56H38N8O6/c65-51-49(41-25-23-39(63(35-13-5-1-6-14-35)36-15-7-2-8-16-36)31-45(41)57-53(67)33-21-27-43-47(29-33)61-55(69)59-43)52(66)50(51)42-26-24-40(64(37-17-9-3-10-18-37)38-19-11-4-12-20-38)32-46(42)58-54(68)34-22-28-44-48(30-34)62-56(70)60-44/h1-32H,(H6,57,58,59,60,61,62,65,66,67,68,69,70)
• InChIKey: JUGHGNAHYILQNN-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 201.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.97
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[4-diphenylazaniumylidene-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]cyclohexa-2,5-dien-1-ylidene]-3-oxo-2-[2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-4-(N-phenylanilino)phenyl]cyclobuten-1-olate?

The IUPAC name of (4E)-4-[4-diphenylazaniumylidene-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]cyclohexa-2,5-dien-1-ylidene]-3-oxo-2-[2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-4-(N-phenylanilino)phenyl]cyclobuten-1-olate (CID 153489095) is (4E)-4-[4-diphenylazaniumylidene-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]cyclohexa-2,5-dien-1-ylidene]-3-oxo-2-[2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-4-(N-phenylanilino)phenyl]cyclobuten-1-olate.

What is the SMILES notation for (4E)-4-[4-diphenylazaniumylidene-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]cyclohexa-2,5-dien-1-ylidene]-3-oxo-2-[2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-4-(N-phenylanilino)phenyl]cyclobuten-1-olate?

The canonical SMILES for (4E)-4-[4-diphenylazaniumylidene-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]cyclohexa-2,5-dien-1-ylidene]-3-oxo-2-[2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-4-(N-phenylanilino)phenyl]cyclobuten-1-olate is O=C1C(c2ccc(N(c3ccccc3)c3ccccc3)cc2NC(=O)c2ccc3[nH]c(=O)[nH]c3c2)=C([O-])/C1=C1/C=CC(=[N+](c2ccccc2)c2ccccc2)C=C1NC(=O)c1ccc2[nH]c(=O)[nH]c2c1.

What is the InChIKey of (4E)-4-[4-diphenylazaniumylidene-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]cyclohexa-2,5-dien-1-ylidene]-3-oxo-2-[2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-4-(N-phenylanilino)phenyl]cyclobuten-1-olate?

The InChIKey is JUGHGNAHYILQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38N8O6/c65-51-49(41-25-23-39(63(35-13-5-1-6-14-35)36-15-7-2-8-16-36)31-45(41)57-53(67)33-21-27-43-47(29-33)61-55(69)59-43)52(66)50(51)42-26-24-40(64(37-17-9-3-10-18-37)38-19-11-4-12-20-38)32-46(42)58-54(68)34-22-28-44-48(30-34)62-56(70)60-44/h1-32H,(H6,57,58,59,60,61,62,65,66,67,68,69,70).

What are the key properties of (4E)-4-[4-diphenylazaniumylidene-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]cyclohexa-2,5-dien-1-ylidene]-3-oxo-2-[2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-4-(N-phenylanilino)phenyl]cyclobuten-1-olate?

(4E)-4-[4-diphenylazaniumylidene-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]cyclohexa-2,5-dien-1-ylidene]-3-oxo-2-[2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-4-(N-phenylanilino)phenyl]cyclobuten-1-olate has a molecular weight of 918.97 g/mol, XLogP of 8.56, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[4-diphenylazaniumylidene-2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]cyclohexa-2,5-dien-1-ylidene]-3-oxo-2-[2-[(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)amino]-4-(N-phenylanilino)phenyl]cyclobuten-1-olate is sourced from PubChem (CID 153489095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).