4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-pyridinyl]-7-phenyl-3H-[1]benzofuro[2,3-b]carbazol-3-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine

C53H43IrN3O-2 — CID 166044015

About 4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-pyridinyl]-7-phenyl-3H-[1]benzofuro[2,3-b]carbazol-3-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine

4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-pyridinyl]-7-phenyl-3H-[1]benzofuro[2,3-b]carbazol-3-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (PubChem CID 166044015) has the molecular formula C53H43IrN3O-2 and a molecular weight of 938.21 g/mol. Its IUPAC name is 4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-pyridinyl]-7-phenyl-3H-[1]benzofuro[2,3-b]carbazol-3-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

• Compound Name: 4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-pyridinyl]-7-phenyl-3H-[1]benzofuro[2,3-b]carbazol-3-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
• PubChem CID: 166044015
• Molecular Formula: C53H43IrN3O-2
• Molecular Weight: 938.21 g/mol
• Exact Mass: 938.35
• IUPAC Name: 4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-pyridinyl]-7-phenyl-3H-[1]benzofuro[2,3-b]carbazol-3-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
• SMILES: [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])(c1ccc(-c2ccnc(-c3[c-]ccc4c3oc3cc5c(cc34)c3ccccc3n5-c3ccccc3)c2)cc1)C(C)(C)C.[Ir]
• InChI: InChI=1S/C40H31N2O.C13H12N.Ir/c1-40(2,3)25-26-16-18-27(19-17-26)28-20-21-41-35(22-28)32-14-9-13-31-34-23-33-30-12-7-8-15-36(30)42(29-10-5-4-6-11-29)37(33)24-38(34)43-39(31)32;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h4-13,15-24H,25H2,1-3H3;3-6,8-9H,1-2H3;/q2*-1;/i25D2;1D3,2D3
• InChIKey: CIIZJDUOGMINES-ODECCZGXSA-N
• XLogP: 13.96
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.21
LogP ≤ 5	13.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-pyridinyl]-7-phenyl-3H-[1]benzofuro[2,3-b]carbazol-3-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

The IUPAC name of 4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-pyridinyl]-7-phenyl-3H-[1]benzofuro[2,3-b]carbazol-3-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (CID 166044015) is 4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-pyridinyl]-7-phenyl-3H-[1]benzofuro[2,3-b]carbazol-3-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.

What is the SMILES notation for 4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-pyridinyl]-7-phenyl-3H-[1]benzofuro[2,3-b]carbazol-3-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

The canonical SMILES for 4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-pyridinyl]-7-phenyl-3H-[1]benzofuro[2,3-b]carbazol-3-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])(c1ccc(-c2ccnc(-c3[c-]ccc4c3oc3cc5c(cc34)c3ccccc3n5-c3ccccc3)c2)cc1)C(C)(C)C.[Ir].

What is the InChIKey of 4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-pyridinyl]-7-phenyl-3H-[1]benzofuro[2,3-b]carbazol-3-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

The InChIKey is CIIZJDUOGMINES-ODECCZGXSA-N. The full InChI is InChI=1S/C40H31N2O.C13H12N.Ir/c1-40(2,3)25-26-16-18-27(19-17-26)28-20-21-41-35(22-28)32-14-9-13-31-34-23-33-30-12-7-8-15-36(30)42(29-10-5-4-6-11-29)37(33)24-38(34)43-39(31)32;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h4-13,15-24H,25H2,1-3H3;3-6,8-9H,1-2H3;/q2*-1;/i25D2;1D3,2D3;.

What are the key properties of 4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-pyridinyl]-7-phenyl-3H-[1]benzofuro[2,3-b]carbazol-3-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-pyridinyl]-7-phenyl-3H-[1]benzofuro[2,3-b]carbazol-3-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine has a molecular weight of 938.21 g/mol, XLogP of 13.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-pyridinyl]-7-phenyl-3H-[1]benzofuro[2,3-b]carbazol-3-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 166044015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).