5-tert-butyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide

C55H57IrN3O-2 — CID 176583780

About 5-tert-butyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide

5-tert-butyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide (PubChem CID 176583780) has the molecular formula C55H57IrN3O-2 and a molecular weight of 977.35 g/mol. Its IUPAC name is 5-tert-butyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

Molecular Properties

• Compound Name: 5-tert-butyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• PubChem CID: 176583780
• Molecular Formula: C55H57IrN3O-2
• Molecular Weight: 977.35 g/mol
• Exact Mass: 977.47
• IUPAC Name: 5-tert-butyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• SMILES: [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C(C)(C)C)cn2)cc1-c1ccccc1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)c(C([2H])([2H])[2H])cn3)[c-]ccc12.[Ir]
• InChI: InChI=1S/C33H35N2O.C22H22N.Ir/c1-18(2)23-14-27(19(3)4)31(28(15-23)20(5)6)29-16-30(34-17-21(29)7)26-11-9-10-24-25-13-12-22(8)35-33(25)36-32(24)26;1-16-10-11-18(14-20(16)17-8-6-5-7-9-17)21-13-12-19(15-23-21)22(2,3)4;/h9-10,12-20H,1-8H3;5-10,12-15H,1-4H3;/q2*-1;/i7D3,8D3;1D3
• InChIKey: AIGXEYMLPBDOGH-RBVURYQPSA-N
• XLogP: 15.32
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.35
LogP ≤ 5	15.32
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 5-tert-butyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The IUPAC name of 5-tert-butyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide (CID 176583780) is 5-tert-butyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

What is the SMILES notation for 5-tert-butyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The canonical SMILES for 5-tert-butyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C(C)(C)C)cn2)cc1-c1ccccc1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)c(C([2H])([2H])[2H])cn3)[c-]ccc12.[Ir].

What is the InChIKey of 5-tert-butyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The InChIKey is AIGXEYMLPBDOGH-RBVURYQPSA-N. The full InChI is InChI=1S/C33H35N2O.C22H22N.Ir/c1-18(2)23-14-27(19(3)4)31(28(15-23)20(5)6)29-16-30(34-17-21(29)7)26-11-9-10-24-25-13-12-22(8)35-33(25)36-32(24)26;1-16-10-11-18(14-20(16)17-8-6-5-7-9-17)21-13-12-19(15-23-21)22(2,3)4;/h9-10,12-20H,1-8H3;5-10,12-15H,1-4H3;/q2*-1;/i7D3,8D3;1D3;.

What are the key properties of 5-tert-butyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

5-tert-butyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide has a molecular weight of 977.35 g/mol, XLogP of 15.32, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide is sourced from PubChem (CID 176583780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).