9-tert-butyl-6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-4-(4,9,23,28-tetratert-butyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-16-yl)-7H-dibenzofuran-7-ide-3-carbonitrile;4-tert-butyl-2-phenylpyridine;iridium

C89H92BIrN5O-2 — CID 177264040

About 9-tert-butyl-6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-4-(4,9,23,28-tetratert-butyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-16-yl)-7H-dibenzofuran-7-ide-3-carbonitrile;4-tert-butyl-2-phenylpyridine;iridium

9-tert-butyl-6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-4-(4,9,23,28-tetratert-butyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-16-yl)-7H-dibenzofuran-7-ide-3-carbonitrile;4-tert-butyl-2-phenylpyridine;iridium (PubChem CID 177264040) has the molecular formula C89H92BIrN5O-2 and a molecular weight of 1455.81 g/mol. Its IUPAC name is 9-tert-butyl-6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-4-(4,9,23,28-tetratert-butyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-16-yl)-7H-dibenzofuran-7-ide-3-carbonitrile;4-tert-butyl-2-phenylpyridine;iridium.

Molecular Properties

• Compound Name: 9-tert-butyl-6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-4-(4,9,23,28-tetratert-butyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-16-yl)-7H-dibenzofuran-7-ide-3-carbonitrile;4-tert-butyl-2-phenylpyridine;iridium
• PubChem CID: 177264040
• Molecular Formula: C89H92BIrN5O-2
• Molecular Weight: 1455.81 g/mol
• Exact Mass: 1455.73
• IUPAC Name: 9-tert-butyl-6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-4-(4,9,23,28-tetratert-butyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-16-yl)-7H-dibenzofuran-7-ide-3-carbonitrile;4-tert-butyl-2-phenylpyridine;iridium
• SMILES: CC(C)(C)c1ccnc(-c2[c-]cccc2)c1.[2H]C([2H])([2H])c1cnc(-c2[c-]cc(C(C)(C)C)c3c2oc2c(-c4cc5c6c(c4)-n4c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)cc(c74)B6c4cc(C(C)(C)C)cc6c7cc(C(C)(C)C)ccc7n-5c46)c(C#N)ccc23)cc1C([2H])([2H])C(C)(C)C.[Ir]
• InChI: InChI=1S/C74H76BN4O.C15H16N.Ir/c1-40-39-77-57(28-43(40)37-69(2,3)4)48-24-25-54(74(17,18)19)63-49-23-20-41(38-76)62(68(49)80-67(48)63)42-29-60-64-61(30-42)79-59-27-22-45(71(8,9)10)32-51(59)53-34-47(73(14,15)16)36-56(66(53)79)75(64)55-35-46(72(11,12)13)33-52-50-31-44(70(5,6)7)21-26-58(50)78(60)65(52)55;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h20-23,25-36,39H,37H2,1-19H3;4-7,9-11H,1-3H3;/q2*-1;/i1D3,37D2
• InChIKey: PKEPYWGLNGIHMF-BZCNGWRESA-N
• XLogP: 21.55
• TPSA: 72.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1455.81
LogP ≤ 5	21.55
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': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-4-(4,9,23,28-tetratert-butyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-16-yl)-7H-dibenzofuran-7-ide-3-carbonitrile;4-tert-butyl-2-phenylpyridine;iridium?

The IUPAC name of 9-tert-butyl-6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-4-(4,9,23,28-tetratert-butyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-16-yl)-7H-dibenzofuran-7-ide-3-carbonitrile;4-tert-butyl-2-phenylpyridine;iridium (CID 177264040) is 9-tert-butyl-6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-4-(4,9,23,28-tetratert-butyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-16-yl)-7H-dibenzofuran-7-ide-3-carbonitrile;4-tert-butyl-2-phenylpyridine;iridium.

What is the SMILES notation for 9-tert-butyl-6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-4-(4,9,23,28-tetratert-butyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-16-yl)-7H-dibenzofuran-7-ide-3-carbonitrile;4-tert-butyl-2-phenylpyridine;iridium?

The canonical SMILES for 9-tert-butyl-6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-4-(4,9,23,28-tetratert-butyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-16-yl)-7H-dibenzofuran-7-ide-3-carbonitrile;4-tert-butyl-2-phenylpyridine;iridium is CC(C)(C)c1ccnc(-c2[c-]cccc2)c1.[2H]C([2H])([2H])c1cnc(-c2[c-]cc(C(C)(C)C)c3c2oc2c(-c4cc5c6c(c4)-n4c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)cc(c74)B6c4cc(C(C)(C)C)cc6c7cc(C(C)(C)C)ccc7n-5c46)c(C#N)ccc23)cc1C([2H])([2H])C(C)(C)C.[Ir].

What is the InChIKey of 9-tert-butyl-6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-4-(4,9,23,28-tetratert-butyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-16-yl)-7H-dibenzofuran-7-ide-3-carbonitrile;4-tert-butyl-2-phenylpyridine;iridium?

The InChIKey is PKEPYWGLNGIHMF-BZCNGWRESA-N. The full InChI is InChI=1S/C74H76BN4O.C15H16N.Ir/c1-40-39-77-57(28-43(40)37-69(2,3)4)48-24-25-54(74(17,18)19)63-49-23-20-41(38-76)62(68(49)80-67(48)63)42-29-60-64-61(30-42)79-59-27-22-45(71(8,9)10)32-51(59)53-34-47(73(14,15)16)36-56(66(53)79)75(64)55-35-46(72(11,12)13)33-52-50-31-44(70(5,6)7)21-26-58(50)78(60)65(52)55;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h20-23,25-36,39H,37H2,1-19H3;4-7,9-11H,1-3H3;/q2*-1;/i1D3,37D2;;.

What are the key properties of 9-tert-butyl-6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-4-(4,9,23,28-tetratert-butyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-16-yl)-7H-dibenzofuran-7-ide-3-carbonitrile;4-tert-butyl-2-phenylpyridine;iridium?

9-tert-butyl-6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-4-(4,9,23,28-tetratert-butyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-16-yl)-7H-dibenzofuran-7-ide-3-carbonitrile;4-tert-butyl-2-phenylpyridine;iridium has a molecular weight of 1455.81 g/mol, XLogP of 21.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-tert-butyl-6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-4-(4,9,23,28-tetratert-butyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-16-yl)-7H-dibenzofuran-7-ide-3-carbonitrile;4-tert-butyl-2-phenylpyridine;iridium is sourced from PubChem (CID 177264040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).