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

C51H31N5OPt+2 — CID 164731911

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

1-(2,6-diphenylphenyl)-3-[3-[(9-pyrimidin-2-yl-1H-carbazol-1-id-2-yl)oxy]benzene-2-id-1-yl]benzo[e]benzimidazole-1,3-diium;platinum(2+) (PubChem CID 164731911) has the molecular formula C51H31N5OPt+2 and a molecular weight of 924.92 g/mol. Its IUPAC name is 1-(2,6-diphenylphenyl)-3-[3-[(9-pyrimidin-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-(2,6-diphenylphenyl)-3-[3-[(9-pyrimidin-2-yl-1H-carbazol-1-id-2-yl)oxy]benzene-2-id-1-yl]benzo[e]benzimidazole-1,3-diium;platinum(2+)
• PubChem CID: 164731911
• Molecular Formula: C51H31N5OPt+2
• Molecular Weight: 924.92 g/mol
• Exact Mass: 924.22
• IUPAC Name: 1-(2,6-diphenylphenyl)-3-[3-[(9-pyrimidin-2-yl-1H-carbazol-1-id-2-yl)oxy]benzene-2-id-1-yl]benzo[e]benzimidazole-1,3-diium;platinum(2+)
• SMILES: C1=[N+](c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3ncccn3)ccc2)c2ccc3ccccc3c2[N+]=1c1c(-c2ccccc2)cccc1-c1ccccc1.[Pt+2]
• InChI: InChI=1S/C51H31N5O.Pt/c1-3-14-35(15-4-1)41-23-12-24-42(36-16-5-2-6-17-36)49(41)55-34-54(47-29-26-37-18-7-8-21-43(37)50(47)55)38-19-11-20-39(32-38)57-40-27-28-45-44-22-9-10-25-46(44)56(48(45)33-40)51-52-30-13-31-53-51;/h1-31H;/q;+2
• InChIKey: OGNKGUNERPBPIL-UHFFFAOYSA-N
• XLogP: 12.31
• TPSA: 45.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.92
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-(2,6-diphenylphenyl)-3-[3-[(9-pyrimidin-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-(2,6-diphenylphenyl)-3-[3-[(9-pyrimidin-2-yl-1H-carbazol-1-id-2-yl)oxy]benzene-2-id-1-yl]benzo[e]benzimidazole-1,3-diium;platinum(2+) (CID 164731911) is 1-(2,6-diphenylphenyl)-3-[3-[(9-pyrimidin-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-(2,6-diphenylphenyl)-3-[3-[(9-pyrimidin-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-(2,6-diphenylphenyl)-3-[3-[(9-pyrimidin-2-yl-1H-carbazol-1-id-2-yl)oxy]benzene-2-id-1-yl]benzo[e]benzimidazole-1,3-diium;platinum(2+) is C1=[N+](c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3ncccn3)ccc2)c2ccc3ccccc3c2[N+]=1c1c(-c2ccccc2)cccc1-c1ccccc1.[Pt+2].

What is the InChIKey of 1-(2,6-diphenylphenyl)-3-[3-[(9-pyrimidin-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 OGNKGUNERPBPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N5O.Pt/c1-3-14-35(15-4-1)41-23-12-24-42(36-16-5-2-6-17-36)49(41)55-34-54(47-29-26-37-18-7-8-21-43(37)50(47)55)38-19-11-20-39(32-38)57-40-27-28-45-44-22-9-10-25-46(44)56(48(45)33-40)51-52-30-13-31-53-51;/h1-31H;/q;+2.

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

1-(2,6-diphenylphenyl)-3-[3-[(9-pyrimidin-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 924.92 g/mol, XLogP of 12.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-diphenylphenyl)-3-[3-[(9-pyrimidin-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 164731911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).