2-[3-tert-butyl-5-(3-phenyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]oxy-10-(4-tert-butyl-2-pyridinyl)-5-phenyl-1H-indolo[3,2-b]indol-1-ide;palladium

C52H44N5OPd-3 — CID 169031472

About 2-[3-tert-butyl-5-(3-phenyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]oxy-10-(4-tert-butyl-2-pyridinyl)-5-phenyl-1H-indolo[3,2-b]indol-1-ide;palladium

2-[3-tert-butyl-5-(3-phenyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]oxy-10-(4-tert-butyl-2-pyridinyl)-5-phenyl-1H-indolo[3,2-b]indol-1-ide;palladium (PubChem CID 169031472) has the molecular formula C52H44N5OPd-3 and a molecular weight of 861.38 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-(3-phenyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]oxy-10-(4-tert-butyl-2-pyridinyl)-5-phenyl-1H-indolo[3,2-b]indol-1-ide;palladium.

Molecular Properties

• Compound Name: 2-[3-tert-butyl-5-(3-phenyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]oxy-10-(4-tert-butyl-2-pyridinyl)-5-phenyl-1H-indolo[3,2-b]indol-1-ide;palladium
• PubChem CID: 169031472
• Molecular Formula: C52H44N5OPd-3
• Molecular Weight: 861.38 g/mol
• Exact Mass: 860.26
• IUPAC Name: 2-[3-tert-butyl-5-(3-phenyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]oxy-10-(4-tert-butyl-2-pyridinyl)-5-phenyl-1H-indolo[3,2-b]indol-1-ide;palladium
• SMILES: CC(C)(C)c1cc(Oc2[c-]c3c(cc2)c2c(c4ccccc4n2-c2ccccc2)n3-c2cc(C(C)(C)C)ccn2)[c-]c(N2[CH-]N(c3ccccc3)c3ccccc32)c1.[Pd]
• InChI: InChI=1S/C52H44N5O.Pd/c1-51(2,3)35-27-28-53-48(31-35)57-47-33-40(25-26-43(47)49-50(57)42-21-13-14-22-44(42)56(49)38-19-11-8-12-20-38)58-41-30-36(52(4,5)6)29-39(32-41)55-34-54(37-17-9-7-10-18-37)45-23-15-16-24-46(45)55;/h7-31,34H,1-6H3;/q-3
• InChIKey: GRHCHFPOORHNOY-UHFFFAOYSA-N
• XLogP: 13.52
• TPSA: 38.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.38
LogP ≤ 5	13.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-5-(3-phenyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]oxy-10-(4-tert-butyl-2-pyridinyl)-5-phenyl-1H-indolo[3,2-b]indol-1-ide;palladium?

The IUPAC name of 2-[3-tert-butyl-5-(3-phenyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]oxy-10-(4-tert-butyl-2-pyridinyl)-5-phenyl-1H-indolo[3,2-b]indol-1-ide;palladium (CID 169031472) is 2-[3-tert-butyl-5-(3-phenyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]oxy-10-(4-tert-butyl-2-pyridinyl)-5-phenyl-1H-indolo[3,2-b]indol-1-ide;palladium.

What is the SMILES notation for 2-[3-tert-butyl-5-(3-phenyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]oxy-10-(4-tert-butyl-2-pyridinyl)-5-phenyl-1H-indolo[3,2-b]indol-1-ide;palladium?

The canonical SMILES for 2-[3-tert-butyl-5-(3-phenyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]oxy-10-(4-tert-butyl-2-pyridinyl)-5-phenyl-1H-indolo[3,2-b]indol-1-ide;palladium is CC(C)(C)c1cc(Oc2[c-]c3c(cc2)c2c(c4ccccc4n2-c2ccccc2)n3-c2cc(C(C)(C)C)ccn2)[c-]c(N2[CH-]N(c3ccccc3)c3ccccc32)c1.[Pd].

What is the InChIKey of 2-[3-tert-butyl-5-(3-phenyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]oxy-10-(4-tert-butyl-2-pyridinyl)-5-phenyl-1H-indolo[3,2-b]indol-1-ide;palladium?

The InChIKey is GRHCHFPOORHNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H44N5O.Pd/c1-51(2,3)35-27-28-53-48(31-35)57-47-33-40(25-26-43(47)49-50(57)42-21-13-14-22-44(42)56(49)38-19-11-8-12-20-38)58-41-30-36(52(4,5)6)29-39(32-41)55-34-54(37-17-9-7-10-18-37)45-23-15-16-24-46(45)55;/h7-31,34H,1-6H3;/q-3;.

What are the key properties of 2-[3-tert-butyl-5-(3-phenyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]oxy-10-(4-tert-butyl-2-pyridinyl)-5-phenyl-1H-indolo[3,2-b]indol-1-ide;palladium?

2-[3-tert-butyl-5-(3-phenyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]oxy-10-(4-tert-butyl-2-pyridinyl)-5-phenyl-1H-indolo[3,2-b]indol-1-ide;palladium has a molecular weight of 861.38 g/mol, XLogP of 13.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-tert-butyl-5-(3-phenyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]oxy-10-(4-tert-butyl-2-pyridinyl)-5-phenyl-1H-indolo[3,2-b]indol-1-ide;palladium is sourced from PubChem (CID 169031472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).