4-tert-butyl-2-phenyl-5-(trideuteriomethyl)pyrimidine;2-(3,5-ditert-butylphenyl)-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium

C66H69IrN5O-2 — CID 176645788

About 4-tert-butyl-2-phenyl-5-(trideuteriomethyl)pyrimidine;2-(3,5-ditert-butylphenyl)-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium

4-tert-butyl-2-phenyl-5-(trideuteriomethyl)pyrimidine;2-(3,5-ditert-butylphenyl)-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium (PubChem CID 176645788) has the molecular formula C66H69IrN5O-2 and a molecular weight of 1146.57 g/mol. Its IUPAC name is 4-tert-butyl-2-phenyl-5-(trideuteriomethyl)pyrimidine;2-(3,5-ditert-butylphenyl)-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium.

Molecular Properties

• Compound Name: 4-tert-butyl-2-phenyl-5-(trideuteriomethyl)pyrimidine;2-(3,5-ditert-butylphenyl)-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
• PubChem CID: 176645788
• Molecular Formula: C66H69IrN5O-2
• Molecular Weight: 1146.57 g/mol
• Exact Mass: 1146.55
• IUPAC Name: 4-tert-butyl-2-phenyl-5-(trideuteriomethyl)pyrimidine;2-(3,5-ditert-butylphenyl)-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
• SMILES: [2H]C([2H])([2H])c1c[c-]c(-c2nc3ccccc3n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2oc3nc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)ccc3c12.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)nc1C(C)(C)C.[Ir]
• InChI: InChI=1S/C51H52N3O.C15H17N2.Ir/c1-30(2)40-27-34(33-17-13-12-14-18-33)28-41(31(3)4)46(40)54-44-20-16-15-19-43(44)52-48(54)39-22-21-32(5)45-38-23-24-42(53-49(38)55-47(39)45)35-25-36(50(6,7)8)29-37(26-35)51(9,10)11;1-11-10-16-14(12-8-6-5-7-9-12)17-13(11)15(2,3)4;/h12-21,23-31H,1-11H3;5-8,10H,1-4H3;/q2*-1;/i5D3;1D3
• InChIKey: BAQNVHNUDACRHO-CRFOFUJUSA-N
• XLogP: 17.82
• TPSA: 69.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1146.57
LogP ≤ 5	17.82
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 4-tert-butyl-2-phenyl-5-(trideuteriomethyl)pyrimidine;2-(3,5-ditert-butylphenyl)-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium?

The IUPAC name of 4-tert-butyl-2-phenyl-5-(trideuteriomethyl)pyrimidine;2-(3,5-ditert-butylphenyl)-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium (CID 176645788) is 4-tert-butyl-2-phenyl-5-(trideuteriomethyl)pyrimidine;2-(3,5-ditert-butylphenyl)-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium.

What is the SMILES notation for 4-tert-butyl-2-phenyl-5-(trideuteriomethyl)pyrimidine;2-(3,5-ditert-butylphenyl)-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium?

The canonical SMILES for 4-tert-butyl-2-phenyl-5-(trideuteriomethyl)pyrimidine;2-(3,5-ditert-butylphenyl)-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium is [2H]C([2H])([2H])c1c[c-]c(-c2nc3ccccc3n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2oc3nc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)ccc3c12.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)nc1C(C)(C)C.[Ir].

What is the InChIKey of 4-tert-butyl-2-phenyl-5-(trideuteriomethyl)pyrimidine;2-(3,5-ditert-butylphenyl)-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium?

The InChIKey is BAQNVHNUDACRHO-CRFOFUJUSA-N. The full InChI is InChI=1S/C51H52N3O.C15H17N2.Ir/c1-30(2)40-27-34(33-17-13-12-14-18-33)28-41(31(3)4)46(40)54-44-20-16-15-19-43(44)52-48(54)39-22-21-32(5)45-38-23-24-42(53-49(38)55-47(39)45)35-25-36(50(6,7)8)29-37(26-35)51(9,10)11;1-11-10-16-14(12-8-6-5-7-9-12)17-13(11)15(2,3)4;/h12-21,23-31H,1-11H3;5-8,10H,1-4H3;/q2*-1;/i5D3;1D3;.

What are the key properties of 4-tert-butyl-2-phenyl-5-(trideuteriomethyl)pyrimidine;2-(3,5-ditert-butylphenyl)-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium?

4-tert-butyl-2-phenyl-5-(trideuteriomethyl)pyrimidine;2-(3,5-ditert-butylphenyl)-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium has a molecular weight of 1146.57 g/mol, XLogP of 17.82, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-phenyl-5-(trideuteriomethyl)pyrimidine;2-(3,5-ditert-butylphenyl)-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium is sourced from PubChem (CID 176645788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).