2,4-ditert-butyl-6-[3,5-dimethyl-4-[5-methyl-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]phenyl]-1,3,5-triazine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium

C62H61IrN5O-2 — CID 166496426

About 2,4-ditert-butyl-6-[3,5-dimethyl-4-[5-methyl-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]phenyl]-1,3,5-triazine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium

2,4-ditert-butyl-6-[3,5-dimethyl-4-[5-methyl-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]phenyl]-1,3,5-triazine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium (PubChem CID 166496426) has the molecular formula C62H61IrN5O-2 and a molecular weight of 1089.45 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[3,5-dimethyl-4-[5-methyl-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]phenyl]-1,3,5-triazine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[3,5-dimethyl-4-[5-methyl-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]phenyl]-1,3,5-triazine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
• PubChem CID: 166496426
• Molecular Formula: C62H61IrN5O-2
• Molecular Weight: 1089.45 g/mol
• Exact Mass: 1089.48
• IUPAC Name: 2,4-ditert-butyl-6-[3,5-dimethyl-4-[5-methyl-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]phenyl]-1,3,5-triazine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
• SMILES: Cc1cnc(-c2[c-]ccc3c2oc2c3ccc3c4ccccc4ccc32)cc1-c1c(C)cc(-c2nc(C(C)(C)C)nc(C(C)(C)C)n2)cc1C.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[Ir]
• InChI: InChI=1S/C45H41N4O.C17H20N.Ir/c1-25-21-29(41-47-42(44(4,5)6)49-43(48-41)45(7,8)9)22-26(2)38(25)36-23-37(46-24-27(36)3)35-16-12-15-32-34-20-19-31-30-14-11-10-13-28(30)17-18-33(31)39(34)50-40(32)35;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;/h10-15,17-24H,1-9H3;5-8,10,12H,11H2,1-4H3;/q2*-1;/i;1D3,11D2
• InChIKey: VKOAOONDLYGAFL-JPARUWEZSA-N
• XLogP: 16.24
• TPSA: 77.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1089.45
LogP ≤ 5	16.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[3,5-dimethyl-4-[5-methyl-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]phenyl]-1,3,5-triazine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium?

The IUPAC name of 2,4-ditert-butyl-6-[3,5-dimethyl-4-[5-methyl-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]phenyl]-1,3,5-triazine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium (CID 166496426) is 2,4-ditert-butyl-6-[3,5-dimethyl-4-[5-methyl-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]phenyl]-1,3,5-triazine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium.

What is the SMILES notation for 2,4-ditert-butyl-6-[3,5-dimethyl-4-[5-methyl-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]phenyl]-1,3,5-triazine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium?

The canonical SMILES for 2,4-ditert-butyl-6-[3,5-dimethyl-4-[5-methyl-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]phenyl]-1,3,5-triazine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium is Cc1cnc(-c2[c-]ccc3c2oc2c3ccc3c4ccccc4ccc32)cc1-c1c(C)cc(-c2nc(C(C)(C)C)nc(C(C)(C)C)n2)cc1C.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[Ir].

What is the InChIKey of 2,4-ditert-butyl-6-[3,5-dimethyl-4-[5-methyl-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]phenyl]-1,3,5-triazine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium?

The InChIKey is VKOAOONDLYGAFL-JPARUWEZSA-N. The full InChI is InChI=1S/C45H41N4O.C17H20N.Ir/c1-25-21-29(41-47-42(44(4,5)6)49-43(48-41)45(7,8)9)22-26(2)38(25)36-23-37(46-24-27(36)3)35-16-12-15-32-34-20-19-31-30-14-11-10-13-28(30)17-18-33(31)39(34)50-40(32)35;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;/h10-15,17-24H,1-9H3;5-8,10,12H,11H2,1-4H3;/q2*-1;/i;1D3,11D2;.

What are the key properties of 2,4-ditert-butyl-6-[3,5-dimethyl-4-[5-methyl-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]phenyl]-1,3,5-triazine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium?

2,4-ditert-butyl-6-[3,5-dimethyl-4-[5-methyl-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]phenyl]-1,3,5-triazine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium has a molecular weight of 1089.45 g/mol, XLogP of 16.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-6-[3,5-dimethyl-4-[5-methyl-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]phenyl]-1,3,5-triazine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium is sourced from PubChem (CID 166496426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).