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

C61H64IrN4O-2 — CID 176851582

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

9-tert-butyl-6-(4-tert-butyl-2-pyridinyl)-4-(3,6-ditert-butylcarbazol-9-yl)-7H-dibenzofuran-7-ide-3-carbonitrile;5-tert-butyl-2-phenylpyridine;iridium (PubChem CID 176851582) has the molecular formula C61H64IrN4O-2 and a molecular weight of 1061.43 g/mol. Its IUPAC name is 9-tert-butyl-6-(4-tert-butyl-2-pyridinyl)-4-(3,6-ditert-butylcarbazol-9-yl)-7H-dibenzofuran-7-ide-3-carbonitrile;5-tert-butyl-2-phenylpyridine;iridium.

Molecular Properties

• Compound Name: 9-tert-butyl-6-(4-tert-butyl-2-pyridinyl)-4-(3,6-ditert-butylcarbazol-9-yl)-7H-dibenzofuran-7-ide-3-carbonitrile;5-tert-butyl-2-phenylpyridine;iridium
• PubChem CID: 176851582
• Molecular Formula: C61H64IrN4O-2
• Molecular Weight: 1061.43 g/mol
• Exact Mass: 1061.47
• IUPAC Name: 9-tert-butyl-6-(4-tert-butyl-2-pyridinyl)-4-(3,6-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.CC(C)(C)c1ccnc(-c2[c-]cc(C(C)(C)C)c3c2oc2c(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c(C#N)ccc23)c1.[Ir]
• InChI: InChI=1S/C46H48N3O.C15H16N.Ir/c1-43(2,3)28-14-19-37-33(23-28)34-24-29(44(4,5)6)15-20-38(34)49(37)40-27(26-47)13-16-32-39-35(46(10,11)12)18-17-31(41(39)50-42(32)40)36-25-30(21-22-48-36)45(7,8)9;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h13-16,18-25H,1-12H3;4-7,9-11H,1-3H3;/q2*-1
• InChIKey: OAGKWPZFRZRHOK-UHFFFAOYSA-N
• XLogP: 16.45
• TPSA: 67.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1061.43
LogP ≤ 5	16.45
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 9-tert-butyl-6-(4-tert-butyl-2-pyridinyl)-4-(3,6-ditert-butylcarbazol-9-yl)-7H-dibenzofuran-7-ide-3-carbonitrile;5-tert-butyl-2-phenylpyridine;iridium?

The IUPAC name of 9-tert-butyl-6-(4-tert-butyl-2-pyridinyl)-4-(3,6-ditert-butylcarbazol-9-yl)-7H-dibenzofuran-7-ide-3-carbonitrile;5-tert-butyl-2-phenylpyridine;iridium (CID 176851582) is 9-tert-butyl-6-(4-tert-butyl-2-pyridinyl)-4-(3,6-ditert-butylcarbazol-9-yl)-7H-dibenzofuran-7-ide-3-carbonitrile;5-tert-butyl-2-phenylpyridine;iridium.

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

The canonical SMILES for 9-tert-butyl-6-(4-tert-butyl-2-pyridinyl)-4-(3,6-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.CC(C)(C)c1ccnc(-c2[c-]cc(C(C)(C)C)c3c2oc2c(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c(C#N)ccc23)c1.[Ir].

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

The InChIKey is OAGKWPZFRZRHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N3O.C15H16N.Ir/c1-43(2,3)28-14-19-37-33(23-28)34-24-29(44(4,5)6)15-20-38(34)49(37)40-27(26-47)13-16-32-39-35(46(10,11)12)18-17-31(41(39)50-42(32)40)36-25-30(21-22-48-36)45(7,8)9;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h13-16,18-25H,1-12H3;4-7,9-11H,1-3H3;/q2*-1;.

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

9-tert-butyl-6-(4-tert-butyl-2-pyridinyl)-4-(3,6-ditert-butylcarbazol-9-yl)-7H-dibenzofuran-7-ide-3-carbonitrile;5-tert-butyl-2-phenylpyridine;iridium has a molecular weight of 1061.43 g/mol, XLogP of 16.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-tert-butyl-6-(4-tert-butyl-2-pyridinyl)-4-(3,6-ditert-butylcarbazol-9-yl)-7H-dibenzofuran-7-ide-3-carbonitrile;5-tert-butyl-2-phenylpyridine;iridium is sourced from PubChem (CID 176851582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).