2-(5,5-dibutyl-10-pyridin-2-ylbenzo[b][1]benzosilin-10-yl)-10-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]-1H-phenoxazin-1-ide;palladium

C52H47N4OPdSi-3 — CID 169019088

About 2-(5,5-dibutyl-10-pyridin-2-ylbenzo[b][1]benzosilin-10-yl)-10-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]-1H-phenoxazin-1-ide;palladium

2-(5,5-dibutyl-10-pyridin-2-ylbenzo[b][1]benzosilin-10-yl)-10-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]-1H-phenoxazin-1-ide;palladium (PubChem CID 169019088) has the molecular formula C52H47N4OPdSi-3 and a molecular weight of 878.48 g/mol. Its IUPAC name is 2-(5,5-dibutyl-10-pyridin-2-ylbenzo[b][1]benzosilin-10-yl)-10-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]-1H-phenoxazin-1-ide;palladium.

Molecular Properties

• Compound Name: 2-(5,5-dibutyl-10-pyridin-2-ylbenzo[b][1]benzosilin-10-yl)-10-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]-1H-phenoxazin-1-ide;palladium
• PubChem CID: 169019088
• Molecular Formula: C52H47N4OPdSi-3
• Molecular Weight: 878.48 g/mol
• Exact Mass: 877.26
• IUPAC Name: 2-(5,5-dibutyl-10-pyridin-2-ylbenzo[b][1]benzosilin-10-yl)-10-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]-1H-phenoxazin-1-ide;palladium
• SMILES: CCCC[Si]1(CCCC)c2ccccc2C(c2[c-]c3c(cc2)Oc2ccccc2N3c2[c-]c(N3[CH-]N(C)c4ccccc43)ccc2)(c2ccccn2)c2ccccc21.[Pd]
• InChI: InChI=1S/C52H47N4OSi.Pd/c1-4-6-33-58(34-7-5-2)49-27-14-8-21-41(49)52(51-29-16-17-32-53-51,42-22-9-15-28-50(42)58)38-30-31-48-46(35-38)56(45-25-12-13-26-47(45)57-48)40-20-18-19-39(36-40)55-37-54(3)43-23-10-11-24-44(43)55;/h8-32,37H,4-7,33-34H2,1-3H3;/q-3
• InChIKey: ROPMTMYGLSSTSD-UHFFFAOYSA-N
• XLogP: 11.82
• TPSA: 31.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.48
LogP ≤ 5	11.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5,5-dibutyl-10-pyridin-2-ylbenzo[b][1]benzosilin-10-yl)-10-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]-1H-phenoxazin-1-ide;palladium?

The IUPAC name of 2-(5,5-dibutyl-10-pyridin-2-ylbenzo[b][1]benzosilin-10-yl)-10-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]-1H-phenoxazin-1-ide;palladium (CID 169019088) is 2-(5,5-dibutyl-10-pyridin-2-ylbenzo[b][1]benzosilin-10-yl)-10-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]-1H-phenoxazin-1-ide;palladium.

What is the SMILES notation for 2-(5,5-dibutyl-10-pyridin-2-ylbenzo[b][1]benzosilin-10-yl)-10-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]-1H-phenoxazin-1-ide;palladium?

The canonical SMILES for 2-(5,5-dibutyl-10-pyridin-2-ylbenzo[b][1]benzosilin-10-yl)-10-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]-1H-phenoxazin-1-ide;palladium is CCCC[Si]1(CCCC)c2ccccc2C(c2[c-]c3c(cc2)Oc2ccccc2N3c2[c-]c(N3[CH-]N(C)c4ccccc43)ccc2)(c2ccccn2)c2ccccc21.[Pd].

What is the InChIKey of 2-(5,5-dibutyl-10-pyridin-2-ylbenzo[b][1]benzosilin-10-yl)-10-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]-1H-phenoxazin-1-ide;palladium?

The InChIKey is ROPMTMYGLSSTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H47N4OSi.Pd/c1-4-6-33-58(34-7-5-2)49-27-14-8-21-41(49)52(51-29-16-17-32-53-51,42-22-9-15-28-50(42)58)38-30-31-48-46(35-38)56(45-25-12-13-26-47(45)57-48)40-20-18-19-39(36-40)55-37-54(3)43-23-10-11-24-44(43)55;/h8-32,37H,4-7,33-34H2,1-3H3;/q-3;.

What are the key properties of 2-(5,5-dibutyl-10-pyridin-2-ylbenzo[b][1]benzosilin-10-yl)-10-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]-1H-phenoxazin-1-ide;palladium?

2-(5,5-dibutyl-10-pyridin-2-ylbenzo[b][1]benzosilin-10-yl)-10-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]-1H-phenoxazin-1-ide;palladium has a molecular weight of 878.48 g/mol, XLogP of 11.82, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5,5-dibutyl-10-pyridin-2-ylbenzo[b][1]benzosilin-10-yl)-10-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]-1H-phenoxazin-1-ide;palladium is sourced from PubChem (CID 169019088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).