sodium;4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-N-phenylaniline;phenylbenzene

C54H36N3Na-2 — CID 164757261

About sodium;4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-N-phenylaniline;phenylbenzene

sodium;4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-N-phenylaniline;phenylbenzene (PubChem CID 164757261) has the molecular formula C54H36N3Na-2 and a molecular weight of 749.89 g/mol. Its IUPAC name is sodium;4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-N-phenylaniline;phenylbenzene.

Molecular Properties

• Compound Name: sodium;4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-N-phenylaniline;phenylbenzene
• PubChem CID: 164757261
• Molecular Formula: C54H36N3Na-2
• Molecular Weight: 749.89 g/mol
• Exact Mass: 749.28
• IUPAC Name: sodium;4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-N-phenylaniline;phenylbenzene
• SMILES: [Na+].[c-]1ccc(N(c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.[c-]1ccccc1-c1[c-]cccc1
• InChI: InChI=1S/C42H28N3.C12H8.Na/c1-2-12-30(13-3-1)43(31-22-26-33(27-23-31)44-39-18-8-4-14-35(39)36-15-5-9-19-40(36)44)32-24-28-34(29-25-32)45-41-20-10-6-16-37(41)38-17-7-11-21-42(38)45;1-3-7-11(8-4-1)12-9-5-2-6-10-12;/h2-29H;1-7,9H;/q-1;-2;+1
• InChIKey: INSHUJABKJIDHM-UHFFFAOYSA-N
• XLogP: 11.11
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.89
LogP ≤ 5	11.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-N-phenylaniline;phenylbenzene?

The IUPAC name of sodium;4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-N-phenylaniline;phenylbenzene (CID 164757261) is sodium;4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-N-phenylaniline;phenylbenzene.

What is the SMILES notation for sodium;4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-N-phenylaniline;phenylbenzene?

The canonical SMILES for sodium;4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-N-phenylaniline;phenylbenzene is [Na+].[c-]1ccc(N(c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.[c-]1ccccc1-c1[c-]cccc1.

What is the InChIKey of sodium;4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-N-phenylaniline;phenylbenzene?

The InChIKey is INSHUJABKJIDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N3.C12H8.Na/c1-2-12-30(13-3-1)43(31-22-26-33(27-23-31)44-39-18-8-4-14-35(39)36-15-5-9-19-40(36)44)32-24-28-34(29-25-32)45-41-20-10-6-16-37(41)38-17-7-11-21-42(38)45;1-3-7-11(8-4-1)12-9-5-2-6-10-12;/h2-29H;1-7,9H;/q-1;-2;+1.

What are the key properties of sodium;4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-N-phenylaniline;phenylbenzene?

sodium;4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-N-phenylaniline;phenylbenzene has a molecular weight of 749.89 g/mol, XLogP of 11.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-N-phenylaniline;phenylbenzene is sourced from PubChem (CID 164757261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).