4-[4-diphenylazaniumylidene-2-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-2-[2-(2-ethylhexanoylamino)-4-(N-phenylanilino)phenyl]-3-oxocyclobuten-1-olate

C56H58N4O4 — CID 137295886

About 4-[4-diphenylazaniumylidene-2-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-2-[2-(2-ethylhexanoylamino)-4-(N-phenylanilino)phenyl]-3-oxocyclobuten-1-olate

4-[4-diphenylazaniumylidene-2-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-2-[2-(2-ethylhexanoylamino)-4-(N-phenylanilino)phenyl]-3-oxocyclobuten-1-olate (PubChem CID 137295886) has the molecular formula C56H58N4O4 and a molecular weight of 851.10 g/mol. Its IUPAC name is 4-[4-diphenylazaniumylidene-2-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-2-[2-(2-ethylhexanoylamino)-4-(N-phenylanilino)phenyl]-3-oxocyclobuten-1-olate.

Molecular Properties

• Compound Name: 4-[4-diphenylazaniumylidene-2-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-2-[2-(2-ethylhexanoylamino)-4-(N-phenylanilino)phenyl]-3-oxocyclobuten-1-olate
• PubChem CID: 137295886
• Molecular Formula: C56H58N4O4
• Molecular Weight: 851.10 g/mol
• Exact Mass: 850.45
• IUPAC Name: 4-[4-diphenylazaniumylidene-2-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-2-[2-(2-ethylhexanoylamino)-4-(N-phenylanilino)phenyl]-3-oxocyclobuten-1-olate
• SMILES: CCCCC(CC)C(=O)NC1=CC(=[N+](c2ccccc2)c2ccccc2)C=CC1=C1C(=O)C(c2ccc(N(c3ccccc3)c3ccccc3)cc2NC(=O)C(CC)CCCC)=C1[O-]
• InChI: InChI=1S/C56H58N4O4/c1-5-9-23-39(7-3)55(63)57-49-37-45(59(41-25-15-11-16-26-41)42-27-17-12-18-28-42)33-35-47(49)51-53(61)52(54(51)62)48-36-34-46(38-50(48)58-56(64)40(8-4)24-10-6-2)60(43-29-19-13-20-30-43)44-31-21-14-22-32-44/h11-22,25-40H,5-10,23-24H2,1-4H3,(H2,57,58,61,62,63,64)
• InChIKey: HCDKTCWMAKACIC-UHFFFAOYSA-N
• XLogP: 12.02
• TPSA: 104.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.10
LogP ≤ 5	12.02
H-Bond Donors ≤ 5	2
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 4-[4-diphenylazaniumylidene-2-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-2-[2-(2-ethylhexanoylamino)-4-(N-phenylanilino)phenyl]-3-oxocyclobuten-1-olate?

The IUPAC name of 4-[4-diphenylazaniumylidene-2-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-2-[2-(2-ethylhexanoylamino)-4-(N-phenylanilino)phenyl]-3-oxocyclobuten-1-olate (CID 137295886) is 4-[4-diphenylazaniumylidene-2-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-2-[2-(2-ethylhexanoylamino)-4-(N-phenylanilino)phenyl]-3-oxocyclobuten-1-olate.

What is the SMILES notation for 4-[4-diphenylazaniumylidene-2-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-2-[2-(2-ethylhexanoylamino)-4-(N-phenylanilino)phenyl]-3-oxocyclobuten-1-olate?

The canonical SMILES for 4-[4-diphenylazaniumylidene-2-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-2-[2-(2-ethylhexanoylamino)-4-(N-phenylanilino)phenyl]-3-oxocyclobuten-1-olate is CCCCC(CC)C(=O)NC1=CC(=[N+](c2ccccc2)c2ccccc2)C=CC1=C1C(=O)C(c2ccc(N(c3ccccc3)c3ccccc3)cc2NC(=O)C(CC)CCCC)=C1[O-].

What is the InChIKey of 4-[4-diphenylazaniumylidene-2-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-2-[2-(2-ethylhexanoylamino)-4-(N-phenylanilino)phenyl]-3-oxocyclobuten-1-olate?

The InChIKey is HCDKTCWMAKACIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H58N4O4/c1-5-9-23-39(7-3)55(63)57-49-37-45(59(41-25-15-11-16-26-41)42-27-17-12-18-28-42)33-35-47(49)51-53(61)52(54(51)62)48-36-34-46(38-50(48)58-56(64)40(8-4)24-10-6-2)60(43-29-19-13-20-30-43)44-31-21-14-22-32-44/h11-22,25-40H,5-10,23-24H2,1-4H3,(H2,57,58,61,62,63,64).

What are the key properties of 4-[4-diphenylazaniumylidene-2-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-2-[2-(2-ethylhexanoylamino)-4-(N-phenylanilino)phenyl]-3-oxocyclobuten-1-olate?

4-[4-diphenylazaniumylidene-2-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-2-[2-(2-ethylhexanoylamino)-4-(N-phenylanilino)phenyl]-3-oxocyclobuten-1-olate has a molecular weight of 851.10 g/mol, XLogP of 12.02, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-diphenylazaniumylidene-2-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-2-[2-(2-ethylhexanoylamino)-4-(N-phenylanilino)phenyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 137295886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).