2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-2-id-1-yl]-5-phenylbenzene-2-id-1-yl]oxy-5-phenyl-10-pyridin-2-yl-1H-indolo[3,2-b]indol-1-ide;palladium

C54H46N5OPd-3 — CID 169031322

About 2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-2-id-1-yl]-5-phenylbenzene-2-id-1-yl]oxy-5-phenyl-10-pyridin-2-yl-1H-indolo[3,2-b]indol-1-ide;palladium

2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-2-id-1-yl]-5-phenylbenzene-2-id-1-yl]oxy-5-phenyl-10-pyridin-2-yl-1H-indolo[3,2-b]indol-1-ide;palladium (PubChem CID 169031322) has the molecular formula C54H46N5OPd-3 and a molecular weight of 887.42 g/mol. Its IUPAC name is 2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-2-id-1-yl]-5-phenylbenzene-2-id-1-yl]oxy-5-phenyl-10-pyridin-2-yl-1H-indolo[3,2-b]indol-1-ide;palladium.

Molecular Properties

• Compound Name: 2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-2-id-1-yl]-5-phenylbenzene-2-id-1-yl]oxy-5-phenyl-10-pyridin-2-yl-1H-indolo[3,2-b]indol-1-ide;palladium
• PubChem CID: 169031322
• Molecular Formula: C54H46N5OPd-3
• Molecular Weight: 887.42 g/mol
• Exact Mass: 886.28
• IUPAC Name: 2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-2-id-1-yl]-5-phenylbenzene-2-id-1-yl]oxy-5-phenyl-10-pyridin-2-yl-1H-indolo[3,2-b]indol-1-ide;palladium
• SMILES: CC(C)(C)c1cc(N2C=CN(c3[c-]c(Oc4[c-]c5c(cc4)c4c(c6ccccc6n4-c4ccccc4)n5-c4ccccn4)cc(-c4ccccc4)c3)[CH-]2)cc(C(C)(C)C)c1.[Pd]
• InChI: InChI=1S/C54H46N5O.Pd/c1-53(2,3)39-31-40(54(4,5)6)33-43(32-39)57-28-27-56(36-57)42-29-38(37-17-9-7-10-18-37)30-45(34-42)60-44-24-25-47-49(35-44)59(50-23-15-16-26-55-50)52-46-21-13-14-22-48(46)58(51(47)52)41-19-11-8-12-20-41;/h7-33,36H,1-6H3;/q-3
• InChIKey: NTFLEQANYUMVOR-UHFFFAOYSA-N
• XLogP: 13.69
• TPSA: 38.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.42
LogP ≤ 5	13.69
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-[3-(3,5-ditert-butylphenyl)-2H-imidazol-2-id-1-yl]-5-phenylbenzene-2-id-1-yl]oxy-5-phenyl-10-pyridin-2-yl-1H-indolo[3,2-b]indol-1-ide;palladium?

The IUPAC name of 2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-2-id-1-yl]-5-phenylbenzene-2-id-1-yl]oxy-5-phenyl-10-pyridin-2-yl-1H-indolo[3,2-b]indol-1-ide;palladium (CID 169031322) is 2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-2-id-1-yl]-5-phenylbenzene-2-id-1-yl]oxy-5-phenyl-10-pyridin-2-yl-1H-indolo[3,2-b]indol-1-ide;palladium.

What is the SMILES notation for 2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-2-id-1-yl]-5-phenylbenzene-2-id-1-yl]oxy-5-phenyl-10-pyridin-2-yl-1H-indolo[3,2-b]indol-1-ide;palladium?

The canonical SMILES for 2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-2-id-1-yl]-5-phenylbenzene-2-id-1-yl]oxy-5-phenyl-10-pyridin-2-yl-1H-indolo[3,2-b]indol-1-ide;palladium is CC(C)(C)c1cc(N2C=CN(c3[c-]c(Oc4[c-]c5c(cc4)c4c(c6ccccc6n4-c4ccccc4)n5-c4ccccn4)cc(-c4ccccc4)c3)[CH-]2)cc(C(C)(C)C)c1.[Pd].

What is the InChIKey of 2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-2-id-1-yl]-5-phenylbenzene-2-id-1-yl]oxy-5-phenyl-10-pyridin-2-yl-1H-indolo[3,2-b]indol-1-ide;palladium?

The InChIKey is NTFLEQANYUMVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H46N5O.Pd/c1-53(2,3)39-31-40(54(4,5)6)33-43(32-39)57-28-27-56(36-57)42-29-38(37-17-9-7-10-18-37)30-45(34-42)60-44-24-25-47-49(35-44)59(50-23-15-16-26-55-50)52-46-21-13-14-22-48(46)58(51(47)52)41-19-11-8-12-20-41;/h7-33,36H,1-6H3;/q-3;.

What are the key properties of 2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-2-id-1-yl]-5-phenylbenzene-2-id-1-yl]oxy-5-phenyl-10-pyridin-2-yl-1H-indolo[3,2-b]indol-1-ide;palladium?

2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-2-id-1-yl]-5-phenylbenzene-2-id-1-yl]oxy-5-phenyl-10-pyridin-2-yl-1H-indolo[3,2-b]indol-1-ide;palladium has a molecular weight of 887.42 g/mol, XLogP of 13.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-2-id-1-yl]-5-phenylbenzene-2-id-1-yl]oxy-5-phenyl-10-pyridin-2-yl-1H-indolo[3,2-b]indol-1-ide;palladium is sourced from PubChem (CID 169031322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).