1-(4-tert-butyl-2,6-diphenylphenyl)-3-[3-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]benzene-2-id-1-yl]benzo[e]benzimidazole-1,3-diium;platinum(2+)

C56H40N4OPt+2 — CID 164731512

About 1-(4-tert-butyl-2,6-diphenylphenyl)-3-[3-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]benzene-2-id-1-yl]benzo[e]benzimidazole-1,3-diium;platinum(2+)

1-(4-tert-butyl-2,6-diphenylphenyl)-3-[3-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]benzene-2-id-1-yl]benzo[e]benzimidazole-1,3-diium;platinum(2+) (PubChem CID 164731512) has the molecular formula C56H40N4OPt+2 and a molecular weight of 980.04 g/mol. Its IUPAC name is 1-(4-tert-butyl-2,6-diphenylphenyl)-3-[3-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]benzene-2-id-1-yl]benzo[e]benzimidazole-1,3-diium;platinum(2+).

Molecular Properties

• Compound Name: 1-(4-tert-butyl-2,6-diphenylphenyl)-3-[3-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]benzene-2-id-1-yl]benzo[e]benzimidazole-1,3-diium;platinum(2+)
• PubChem CID: 164731512
• Molecular Formula: C56H40N4OPt+2
• Molecular Weight: 980.04 g/mol
• Exact Mass: 979.28
• IUPAC Name: 1-(4-tert-butyl-2,6-diphenylphenyl)-3-[3-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]benzene-2-id-1-yl]benzo[e]benzimidazole-1,3-diium;platinum(2+)
• SMILES: CC(C)(C)c1cc(-c2ccccc2)c([N+]2=C=[N+](c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4ccccn4)ccc3)c3ccc4ccccc4c32)c(-c2ccccc2)c1.[Pt+2]
• InChI: InChI=1S/C56H40N4O.Pt/c1-56(2,3)41-33-48(38-17-6-4-7-18-38)54(49(34-41)39-19-8-5-9-20-39)59-37-58(51-31-28-40-21-10-11-24-45(40)55(51)59)42-22-16-23-43(35-42)61-44-29-30-47-46-25-12-13-26-50(46)60(52(47)36-44)53-27-14-15-32-57-53;/h4-34H,1-3H3;/q;+2
• InChIKey: LRNSNGWACZSWKE-UHFFFAOYSA-N
• XLogP: 14.21
• TPSA: 33.07 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	980.04
LogP ≤ 5	14.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-2,6-diphenylphenyl)-3-[3-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]benzene-2-id-1-yl]benzo[e]benzimidazole-1,3-diium;platinum(2+)?

The IUPAC name of 1-(4-tert-butyl-2,6-diphenylphenyl)-3-[3-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]benzene-2-id-1-yl]benzo[e]benzimidazole-1,3-diium;platinum(2+) (CID 164731512) is 1-(4-tert-butyl-2,6-diphenylphenyl)-3-[3-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]benzene-2-id-1-yl]benzo[e]benzimidazole-1,3-diium;platinum(2+).

What is the SMILES notation for 1-(4-tert-butyl-2,6-diphenylphenyl)-3-[3-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]benzene-2-id-1-yl]benzo[e]benzimidazole-1,3-diium;platinum(2+)?

The canonical SMILES for 1-(4-tert-butyl-2,6-diphenylphenyl)-3-[3-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]benzene-2-id-1-yl]benzo[e]benzimidazole-1,3-diium;platinum(2+) is CC(C)(C)c1cc(-c2ccccc2)c([N+]2=C=[N+](c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4ccccn4)ccc3)c3ccc4ccccc4c32)c(-c2ccccc2)c1.[Pt+2].

What is the InChIKey of 1-(4-tert-butyl-2,6-diphenylphenyl)-3-[3-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]benzene-2-id-1-yl]benzo[e]benzimidazole-1,3-diium;platinum(2+)?

The InChIKey is LRNSNGWACZSWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40N4O.Pt/c1-56(2,3)41-33-48(38-17-6-4-7-18-38)54(49(34-41)39-19-8-5-9-20-39)59-37-58(51-31-28-40-21-10-11-24-45(40)55(51)59)42-22-16-23-43(35-42)61-44-29-30-47-46-25-12-13-26-50(46)60(52(47)36-44)53-27-14-15-32-57-53;/h4-34H,1-3H3;/q;+2.

What are the key properties of 1-(4-tert-butyl-2,6-diphenylphenyl)-3-[3-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]benzene-2-id-1-yl]benzo[e]benzimidazole-1,3-diium;platinum(2+)?

1-(4-tert-butyl-2,6-diphenylphenyl)-3-[3-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]benzene-2-id-1-yl]benzo[e]benzimidazole-1,3-diium;platinum(2+) has a molecular weight of 980.04 g/mol, XLogP of 14.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butyl-2,6-diphenylphenyl)-3-[3-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]benzene-2-id-1-yl]benzo[e]benzimidazole-1,3-diium;platinum(2+) is sourced from PubChem (CID 164731512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).