2-[3-tert-butyl-5-[3-(3-tert-butylphenyl)imidazole-1,3-diium-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+)

C52H49N5OPd+2 — CID 169031378

About 2-[3-tert-butyl-5-[3-(3-tert-butylphenyl)imidazole-1,3-diium-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+)

2-[3-tert-butyl-5-[3-(3-tert-butylphenyl)imidazole-1,3-diium-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+) (PubChem CID 169031378) has the molecular formula C52H49N5OPd+2 and a molecular weight of 866.42 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-[3-(3-tert-butylphenyl)imidazole-1,3-diium-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+).

Molecular Properties

• Compound Name: 2-[3-tert-butyl-5-[3-(3-tert-butylphenyl)imidazole-1,3-diium-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+)
• PubChem CID: 169031378
• Molecular Formula: C52H49N5OPd+2
• Molecular Weight: 866.42 g/mol
• Exact Mass: 865.30
• IUPAC Name: 2-[3-tert-butyl-5-[3-(3-tert-butylphenyl)imidazole-1,3-diium-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+)
• SMILES: CC(C)(C)c1cc(Oc2[c-]c3c(cc2)c2c(c4ccccc4n2-c2ccccc2)n3-c2cc(C(C)(C)C)ccn2)[c-]c([N+]2=C=[N+](c3cccc(C(C)(C)C)c3)C=C2)c1.[Pd+2]
• InChI: InChI=1S/C52H49N5O.Pd/c1-50(2,3)35-16-15-19-39(28-35)54-26-27-55(34-54)40-29-37(52(7,8)9)30-42(32-40)58-41-22-23-44-46(33-41)57(47-31-36(24-25-53-47)51(4,5)6)49-43-20-13-14-21-45(43)56(48(44)49)38-17-11-10-12-18-38;/h10-31H,1-9H3;/q;+2
• InChIKey: SBBKYENXAMVABQ-UHFFFAOYSA-N
• XLogP: 13.05
• TPSA: 38.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.42
LogP ≤ 5	13.05
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 2-[3-tert-butyl-5-[3-(3-tert-butylphenyl)imidazole-1,3-diium-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+)?

The IUPAC name of 2-[3-tert-butyl-5-[3-(3-tert-butylphenyl)imidazole-1,3-diium-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+) (CID 169031378) is 2-[3-tert-butyl-5-[3-(3-tert-butylphenyl)imidazole-1,3-diium-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+).

What is the SMILES notation for 2-[3-tert-butyl-5-[3-(3-tert-butylphenyl)imidazole-1,3-diium-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+)?

The canonical SMILES for 2-[3-tert-butyl-5-[3-(3-tert-butylphenyl)imidazole-1,3-diium-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+) is CC(C)(C)c1cc(Oc2[c-]c3c(cc2)c2c(c4ccccc4n2-c2ccccc2)n3-c2cc(C(C)(C)C)ccn2)[c-]c([N+]2=C=[N+](c3cccc(C(C)(C)C)c3)C=C2)c1.[Pd+2].

What is the InChIKey of 2-[3-tert-butyl-5-[3-(3-tert-butylphenyl)imidazole-1,3-diium-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+)?

The InChIKey is SBBKYENXAMVABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H49N5O.Pd/c1-50(2,3)35-16-15-19-39(28-35)54-26-27-55(34-54)40-29-37(52(7,8)9)30-42(32-40)58-41-22-23-44-46(33-41)57(47-31-36(24-25-53-47)51(4,5)6)49-43-20-13-14-21-45(43)56(48(44)49)38-17-11-10-12-18-38;/h10-31H,1-9H3;/q;+2.

What are the key properties of 2-[3-tert-butyl-5-[3-(3-tert-butylphenyl)imidazole-1,3-diium-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+)?

2-[3-tert-butyl-5-[3-(3-tert-butylphenyl)imidazole-1,3-diium-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+) has a molecular weight of 866.42 g/mol, XLogP of 13.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-tert-butyl-5-[3-(3-tert-butylphenyl)imidazole-1,3-diium-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+) is sourced from PubChem (CID 169031378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).