[(4E)-3-(cyclopentanecarbonylamino)-4-[3-[2-(cyclopentanecarbonylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium

C56H55N4O4+ — CID 166592153

About [(4E)-3-(cyclopentanecarbonylamino)-4-[3-[2-(cyclopentanecarbonylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium

[(4E)-3-(cyclopentanecarbonylamino)-4-[3-[2-(cyclopentanecarbonylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium (PubChem CID 166592153) has the molecular formula C56H55N4O4+ and a molecular weight of 848.08 g/mol. Its IUPAC name is [(4E)-3-(cyclopentanecarbonylamino)-4-[3-[2-(cyclopentanecarbonylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium.

Molecular Properties

• Compound Name: [(4E)-3-(cyclopentanecarbonylamino)-4-[3-[2-(cyclopentanecarbonylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium
• PubChem CID: 166592153
• Molecular Formula: C56H55N4O4+
• Molecular Weight: 848.08 g/mol
• Exact Mass: 847.42
• IUPAC Name: [(4E)-3-(cyclopentanecarbonylamino)-4-[3-[2-(cyclopentanecarbonylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2ccc(C3=C(O)/C(=C4/C=CC(=[N+](c5ccc(C)cc5)c5ccc(C)cc5)C=C4NC(=O)C4CCCC4)C3=O)c(NC(=O)C3CCCC3)c2)cc1
• InChI: InChI=1S/C56H54N4O4/c1-35-13-21-41(22-14-35)59(42-23-15-36(2)16-24-42)45-29-31-47(49(33-45)57-55(63)39-9-5-6-10-39)51-53(61)52(54(51)62)48-32-30-46(34-50(48)58-56(64)40-11-7-8-12-40)60(43-25-17-37(3)18-26-43)44-27-19-38(4)20-28-44/h13-34,39-40H,5-12H2,1-4H3,(H2,57,58,61,62,63,64)/p+1
• InChIKey: CBAHEFIAHFMBQI-UHFFFAOYSA-O
• XLogP: 12.40
• TPSA: 101.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.08
LogP ≤ 5	12.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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)-3-(cyclopentanecarbonylamino)-4-[3-[2-(cyclopentanecarbonylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium?

The IUPAC name of [(4E)-3-(cyclopentanecarbonylamino)-4-[3-[2-(cyclopentanecarbonylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium (CID 166592153) is [(4E)-3-(cyclopentanecarbonylamino)-4-[3-[2-(cyclopentanecarbonylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium.

What is the SMILES notation for [(4E)-3-(cyclopentanecarbonylamino)-4-[3-[2-(cyclopentanecarbonylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium?

The canonical SMILES for [(4E)-3-(cyclopentanecarbonylamino)-4-[3-[2-(cyclopentanecarbonylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium is Cc1ccc(N(c2ccc(C)cc2)c2ccc(C3=C(O)/C(=C4/C=CC(=[N+](c5ccc(C)cc5)c5ccc(C)cc5)C=C4NC(=O)C4CCCC4)C3=O)c(NC(=O)C3CCCC3)c2)cc1.

What is the InChIKey of [(4E)-3-(cyclopentanecarbonylamino)-4-[3-[2-(cyclopentanecarbonylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium?

The InChIKey is CBAHEFIAHFMBQI-UHFFFAOYSA-O. The full InChI is InChI=1S/C56H54N4O4/c1-35-13-21-41(22-14-35)59(42-23-15-36(2)16-24-42)45-29-31-47(49(33-45)57-55(63)39-9-5-6-10-39)51-53(61)52(54(51)62)48-32-30-46(34-50(48)58-56(64)40-11-7-8-12-40)60(43-25-17-37(3)18-26-43)44-27-19-38(4)20-28-44/h13-34,39-40H,5-12H2,1-4H3,(H2,57,58,61,62,63,64)/p+1.

What are the key properties of [(4E)-3-(cyclopentanecarbonylamino)-4-[3-[2-(cyclopentanecarbonylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium?

[(4E)-3-(cyclopentanecarbonylamino)-4-[3-[2-(cyclopentanecarbonylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium has a molecular weight of 848.08 g/mol, XLogP of 12.40, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E)-3-(cyclopentanecarbonylamino)-4-[3-[2-(cyclopentanecarbonylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium is sourced from PubChem (CID 166592153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).