7-[3-[1-(2,6-diphenylphenyl)benzo[e]benzimidazole-1,3-diium-3-yl]benzene-2-id-1-yl]oxy-5-pyridin-2-yl-6H-pyrido[4,3-b]indol-6-ide;palladium(2+)

C51H31N5OPd+2 — CID 164731908

About 7-[3-[1-(2,6-diphenylphenyl)benzo[e]benzimidazole-1,3-diium-3-yl]benzene-2-id-1-yl]oxy-5-pyridin-2-yl-6H-pyrido[4,3-b]indol-6-ide;palladium(2+)

7-[3-[1-(2,6-diphenylphenyl)benzo[e]benzimidazole-1,3-diium-3-yl]benzene-2-id-1-yl]oxy-5-pyridin-2-yl-6H-pyrido[4,3-b]indol-6-ide;palladium(2+) (PubChem CID 164731908) has the molecular formula C51H31N5OPd+2 and a molecular weight of 836.26 g/mol. Its IUPAC name is 7-[3-[1-(2,6-diphenylphenyl)benzo[e]benzimidazole-1,3-diium-3-yl]benzene-2-id-1-yl]oxy-5-pyridin-2-yl-6H-pyrido[4,3-b]indol-6-ide;palladium(2+).

Molecular Properties

• Compound Name: 7-[3-[1-(2,6-diphenylphenyl)benzo[e]benzimidazole-1,3-diium-3-yl]benzene-2-id-1-yl]oxy-5-pyridin-2-yl-6H-pyrido[4,3-b]indol-6-ide;palladium(2+)
• PubChem CID: 164731908
• Molecular Formula: C51H31N5OPd+2
• Molecular Weight: 836.26 g/mol
• Exact Mass: 835.16
• IUPAC Name: 7-[3-[1-(2,6-diphenylphenyl)benzo[e]benzimidazole-1,3-diium-3-yl]benzene-2-id-1-yl]oxy-5-pyridin-2-yl-6H-pyrido[4,3-b]indol-6-ide;palladium(2+)
• SMILES: C1=[N+](c2[c-]c(Oc3[c-]c4c(cc3)c3cnccc3n4-c3ccccn3)ccc2)c2ccc3ccccc3c2[N+]=1c1c(-c2ccccc2)cccc1-c1ccccc1.[Pd+2]
• InChI: InChI=1S/C51H31N5O.Pd/c1-3-13-35(14-4-1)41-21-12-22-42(36-15-5-2-6-16-36)50(41)55-34-54(47-27-24-37-17-7-8-20-43(37)51(47)55)38-18-11-19-39(31-38)57-40-25-26-44-45-33-52-30-28-46(45)56(48(44)32-40)49-23-9-10-29-53-49;/h1-30,33H;/q;+2
• InChIKey: PRGQEVYUMOHJFD-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	836.26
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 7-[3-[1-(2,6-diphenylphenyl)benzo[e]benzimidazole-1,3-diium-3-yl]benzene-2-id-1-yl]oxy-5-pyridin-2-yl-6H-pyrido[4,3-b]indol-6-ide;palladium(2+)?

The IUPAC name of 7-[3-[1-(2,6-diphenylphenyl)benzo[e]benzimidazole-1,3-diium-3-yl]benzene-2-id-1-yl]oxy-5-pyridin-2-yl-6H-pyrido[4,3-b]indol-6-ide;palladium(2+) (CID 164731908) is 7-[3-[1-(2,6-diphenylphenyl)benzo[e]benzimidazole-1,3-diium-3-yl]benzene-2-id-1-yl]oxy-5-pyridin-2-yl-6H-pyrido[4,3-b]indol-6-ide;palladium(2+).

What is the SMILES notation for 7-[3-[1-(2,6-diphenylphenyl)benzo[e]benzimidazole-1,3-diium-3-yl]benzene-2-id-1-yl]oxy-5-pyridin-2-yl-6H-pyrido[4,3-b]indol-6-ide;palladium(2+)?

The canonical SMILES for 7-[3-[1-(2,6-diphenylphenyl)benzo[e]benzimidazole-1,3-diium-3-yl]benzene-2-id-1-yl]oxy-5-pyridin-2-yl-6H-pyrido[4,3-b]indol-6-ide;palladium(2+) is C1=[N+](c2[c-]c(Oc3[c-]c4c(cc3)c3cnccc3n4-c3ccccn3)ccc2)c2ccc3ccccc3c2[N+]=1c1c(-c2ccccc2)cccc1-c1ccccc1.[Pd+2].

What is the InChIKey of 7-[3-[1-(2,6-diphenylphenyl)benzo[e]benzimidazole-1,3-diium-3-yl]benzene-2-id-1-yl]oxy-5-pyridin-2-yl-6H-pyrido[4,3-b]indol-6-ide;palladium(2+)?

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

What are the key properties of 7-[3-[1-(2,6-diphenylphenyl)benzo[e]benzimidazole-1,3-diium-3-yl]benzene-2-id-1-yl]oxy-5-pyridin-2-yl-6H-pyrido[4,3-b]indol-6-ide;palladium(2+)?

7-[3-[1-(2,6-diphenylphenyl)benzo[e]benzimidazole-1,3-diium-3-yl]benzene-2-id-1-yl]oxy-5-pyridin-2-yl-6H-pyrido[4,3-b]indol-6-ide;palladium(2+) has a molecular weight of 836.26 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 7-[3-[1-(2,6-diphenylphenyl)benzo[e]benzimidazole-1,3-diium-3-yl]benzene-2-id-1-yl]oxy-5-pyridin-2-yl-6H-pyrido[4,3-b]indol-6-ide;palladium(2+) is sourced from PubChem (CID 164731908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).