carbanide;(4-diphenylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-diphenylazanium;bis(1-N,1-N,4-N,4-N-tetraphenylbenzene-1,4-diamine)

C93H81N6- — CID 157368349

About carbanide;(4-diphenylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-diphenylazanium;bis(1-N,1-N,4-N,4-N-tetraphenylbenzene-1,4-diamine)

carbanide;(4-diphenylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-diphenylazanium;bis(1-N,1-N,4-N,4-N-tetraphenylbenzene-1,4-diamine) (PubChem CID 157368349) has the molecular formula C93H81N6- and a molecular weight of 1282.71 g/mol. Its IUPAC name is carbanide;(4-diphenylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-diphenylazanium;bis(1-N,1-N,4-N,4-N-tetraphenylbenzene-1,4-diamine).

Molecular Properties

• Compound Name: carbanide;(4-diphenylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-diphenylazanium;bis(1-N,1-N,4-N,4-N-tetraphenylbenzene-1,4-diamine)
• PubChem CID: 157368349
• Molecular Formula: C93H81N6-
• Molecular Weight: 1282.71 g/mol
• Exact Mass: 1281.65
• IUPAC Name: carbanide;(4-diphenylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-diphenylazanium;bis(1-N,1-N,4-N,4-N-tetraphenylbenzene-1,4-diamine)
• SMILES: C1=CC(=[N+](c2ccccc2)c2ccccc2)C=CC1=[N+](c1ccccc1)c1ccccc1.[CH3-].[CH3-].[CH3-].c1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1.c1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1
• InChI: InChI=1S/3C30H24N2.3CH3/c3*1-5-13-25(14-6-1)31(26-15-7-2-8-16-26)29-21-23-30(24-22-29)32(27-17-9-3-10-18-27)28-19-11-4-12-20-28;;;/h3*1-24H;3*1H3/q;;+2;3*-1
• InChIKey: XBUNECYHHYCLMT-UHFFFAOYSA-N
• XLogP: 25.67
• TPSA: 18.98 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1282.71
LogP ≤ 5	25.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbanide;(4-diphenylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-diphenylazanium;bis(1-N,1-N,4-N,4-N-tetraphenylbenzene-1,4-diamine)?

The IUPAC name of carbanide;(4-diphenylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-diphenylazanium;bis(1-N,1-N,4-N,4-N-tetraphenylbenzene-1,4-diamine) (CID 157368349) is carbanide;(4-diphenylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-diphenylazanium;bis(1-N,1-N,4-N,4-N-tetraphenylbenzene-1,4-diamine).

What is the SMILES notation for carbanide;(4-diphenylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-diphenylazanium;bis(1-N,1-N,4-N,4-N-tetraphenylbenzene-1,4-diamine)?

The canonical SMILES for carbanide;(4-diphenylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-diphenylazanium;bis(1-N,1-N,4-N,4-N-tetraphenylbenzene-1,4-diamine) is C1=CC(=[N+](c2ccccc2)c2ccccc2)C=CC1=[N+](c1ccccc1)c1ccccc1.[CH3-].[CH3-].[CH3-].c1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1.c1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1.

What is the InChIKey of carbanide;(4-diphenylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-diphenylazanium;bis(1-N,1-N,4-N,4-N-tetraphenylbenzene-1,4-diamine)?

The InChIKey is XBUNECYHHYCLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/3C30H24N2.3CH3/c3*1-5-13-25(14-6-1)31(26-15-7-2-8-16-26)29-21-23-30(24-22-29)32(27-17-9-3-10-18-27)28-19-11-4-12-20-28;;;/h3*1-24H;3*1H3/q;;+2;3*-1.

What are the key properties of carbanide;(4-diphenylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-diphenylazanium;bis(1-N,1-N,4-N,4-N-tetraphenylbenzene-1,4-diamine)?

carbanide;(4-diphenylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-diphenylazanium;bis(1-N,1-N,4-N,4-N-tetraphenylbenzene-1,4-diamine) has a molecular weight of 1282.71 g/mol, XLogP of 25.67, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;(4-diphenylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-diphenylazanium;bis(1-N,1-N,4-N,4-N-tetraphenylbenzene-1,4-diamine) is sourced from PubChem (CID 157368349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).