6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-9-(2-deuteriopropan-2-yl)-4-(2,7-ditert-butylcarbazol-9-yl)-7H-dibenzofuran-7-ide-3-carbonitrile;5-tert-butyl-2-phenylpyridine;iridium

C58H58IrN4O-2 — CID 176851391

About 6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-9-(2-deuteriopropan-2-yl)-4-(2,7-ditert-butylcarbazol-9-yl)-7H-dibenzofuran-7-ide-3-carbonitrile;5-tert-butyl-2-phenylpyridine;iridium

6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-9-(2-deuteriopropan-2-yl)-4-(2,7-ditert-butylcarbazol-9-yl)-7H-dibenzofuran-7-ide-3-carbonitrile;5-tert-butyl-2-phenylpyridine;iridium (PubChem CID 176851391) has the molecular formula C58H58IrN4O-2 and a molecular weight of 1026.39 g/mol. Its IUPAC name is 6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-9-(2-deuteriopropan-2-yl)-4-(2,7-ditert-butylcarbazol-9-yl)-7H-dibenzofuran-7-ide-3-carbonitrile;5-tert-butyl-2-phenylpyridine;iridium.

Molecular Properties

• Compound Name: 6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-9-(2-deuteriopropan-2-yl)-4-(2,7-ditert-butylcarbazol-9-yl)-7H-dibenzofuran-7-ide-3-carbonitrile;5-tert-butyl-2-phenylpyridine;iridium
• PubChem CID: 176851391
• Molecular Formula: C58H58IrN4O-2
• Molecular Weight: 1026.39 g/mol
• Exact Mass: 1026.47
• IUPAC Name: 6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-9-(2-deuteriopropan-2-yl)-4-(2,7-ditert-butylcarbazol-9-yl)-7H-dibenzofuran-7-ide-3-carbonitrile;5-tert-butyl-2-phenylpyridine;iridium
• SMILES: CC(C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1cnc(-c2[c-]cc(C([2H])(C)C)c3c2oc2c(-n4c5cc(C(C)(C)C)ccc5c5ccc(C(C)(C)C)cc54)c(C#N)ccc23)cc1C([2H])([2H])[2H].[Ir]
• InChI: InChI=1S/C43H42N3O.C15H16N.Ir/c1-24(2)30-17-18-33(35-19-25(3)26(4)23-45-35)40-38(30)34-14-11-27(22-44)39(41(34)47-40)46-36-20-28(42(5,6)7)12-15-31(36)32-16-13-29(21-37(32)46)43(8,9)10;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h11-17,19-21,23-24H,1-10H3;4-7,9-11H,1-3H3;/q2*-1;/i3D3,4D3,24D
• InChIKey: BCCWPUGIRVMFMU-XRLZLBLLSA-N
• XLogP: 15.60
• TPSA: 67.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1026.39
LogP ≤ 5	15.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-9-(2-deuteriopropan-2-yl)-4-(2,7-ditert-butylcarbazol-9-yl)-7H-dibenzofuran-7-ide-3-carbonitrile;5-tert-butyl-2-phenylpyridine;iridium?

The IUPAC name of 6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-9-(2-deuteriopropan-2-yl)-4-(2,7-ditert-butylcarbazol-9-yl)-7H-dibenzofuran-7-ide-3-carbonitrile;5-tert-butyl-2-phenylpyridine;iridium (CID 176851391) is 6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-9-(2-deuteriopropan-2-yl)-4-(2,7-ditert-butylcarbazol-9-yl)-7H-dibenzofuran-7-ide-3-carbonitrile;5-tert-butyl-2-phenylpyridine;iridium.

What is the SMILES notation for 6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-9-(2-deuteriopropan-2-yl)-4-(2,7-ditert-butylcarbazol-9-yl)-7H-dibenzofuran-7-ide-3-carbonitrile;5-tert-butyl-2-phenylpyridine;iridium?

The canonical SMILES for 6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-9-(2-deuteriopropan-2-yl)-4-(2,7-ditert-butylcarbazol-9-yl)-7H-dibenzofuran-7-ide-3-carbonitrile;5-tert-butyl-2-phenylpyridine;iridium is CC(C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1cnc(-c2[c-]cc(C([2H])(C)C)c3c2oc2c(-n4c5cc(C(C)(C)C)ccc5c5ccc(C(C)(C)C)cc54)c(C#N)ccc23)cc1C([2H])([2H])[2H].[Ir].

What is the InChIKey of 6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-9-(2-deuteriopropan-2-yl)-4-(2,7-ditert-butylcarbazol-9-yl)-7H-dibenzofuran-7-ide-3-carbonitrile;5-tert-butyl-2-phenylpyridine;iridium?

The InChIKey is BCCWPUGIRVMFMU-XRLZLBLLSA-N. The full InChI is InChI=1S/C43H42N3O.C15H16N.Ir/c1-24(2)30-17-18-33(35-19-25(3)26(4)23-45-35)40-38(30)34-14-11-27(22-44)39(41(34)47-40)46-36-20-28(42(5,6)7)12-15-31(36)32-16-13-29(21-37(32)46)43(8,9)10;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h11-17,19-21,23-24H,1-10H3;4-7,9-11H,1-3H3;/q2*-1;/i3D3,4D3,24D;;.

What are the key properties of 6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-9-(2-deuteriopropan-2-yl)-4-(2,7-ditert-butylcarbazol-9-yl)-7H-dibenzofuran-7-ide-3-carbonitrile;5-tert-butyl-2-phenylpyridine;iridium?

6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-9-(2-deuteriopropan-2-yl)-4-(2,7-ditert-butylcarbazol-9-yl)-7H-dibenzofuran-7-ide-3-carbonitrile;5-tert-butyl-2-phenylpyridine;iridium has a molecular weight of 1026.39 g/mol, XLogP of 15.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-9-(2-deuteriopropan-2-yl)-4-(2,7-ditert-butylcarbazol-9-yl)-7H-dibenzofuran-7-ide-3-carbonitrile;5-tert-butyl-2-phenylpyridine;iridium is sourced from PubChem (CID 176851391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).