[dideuterio-[3-(trideuteriomethyl)-4-[5-(trideuteriomethyl)-2-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]-4-pyridinyl]phenyl]methyl]-trimethylsilane;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine

C42H41IrN3OSi-2 — CID 168730916

About [dideuterio-[3-(trideuteriomethyl)-4-[5-(trideuteriomethyl)-2-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]-4-pyridinyl]phenyl]methyl]-trimethylsilane;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine

[dideuterio-[3-(trideuteriomethyl)-4-[5-(trideuteriomethyl)-2-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]-4-pyridinyl]phenyl]methyl]-trimethylsilane;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (PubChem CID 168730916) has the molecular formula C42H41IrN3OSi-2 and a molecular weight of 841.22 g/mol. Its IUPAC name is [dideuterio-[3-(trideuteriomethyl)-4-[5-(trideuteriomethyl)-2-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]-4-pyridinyl]phenyl]methyl]-trimethylsilane;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

• Compound Name: [dideuterio-[3-(trideuteriomethyl)-4-[5-(trideuteriomethyl)-2-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]-4-pyridinyl]phenyl]methyl]-trimethylsilane;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
• PubChem CID: 168730916
• Molecular Formula: C42H41IrN3OSi-2
• Molecular Weight: 841.22 g/mol
• Exact Mass: 841.37
• IUPAC Name: [dideuterio-[3-(trideuteriomethyl)-4-[5-(trideuteriomethyl)-2-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]-4-pyridinyl]phenyl]methyl]-trimethylsilane;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])([2H])c1ccc2c(n1)oc1c(-c3cc(-c4ccc(C([2H])([2H])[Si](C)(C)C)cc4C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn3)[c-]ccc12.[Ir]
• InChI: InChI=1S/C29H29N2OSi.C13H12N.Ir/c1-18-14-21(17-33(4,5)6)11-13-22(18)26-15-27(30-16-19(26)2)25-9-7-8-23-24-12-10-20(3)31-29(24)32-28(23)25;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h7-8,10-16H,17H2,1-6H3;3-6,8-9H,1-2H3;/q2*-1;/i1D3,2D3,3D3,17D2;1D3,2D3
• InChIKey: CEVGFYKHXNXHKI-AAUYDTGUSA-N
• XLogP: 11.02
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.22
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 [dideuterio-[3-(trideuteriomethyl)-4-[5-(trideuteriomethyl)-2-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]-4-pyridinyl]phenyl]methyl]-trimethylsilane;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

The IUPAC name of [dideuterio-[3-(trideuteriomethyl)-4-[5-(trideuteriomethyl)-2-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]-4-pyridinyl]phenyl]methyl]-trimethylsilane;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (CID 168730916) is [dideuterio-[3-(trideuteriomethyl)-4-[5-(trideuteriomethyl)-2-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]-4-pyridinyl]phenyl]methyl]-trimethylsilane;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.

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

The canonical SMILES for [dideuterio-[3-(trideuteriomethyl)-4-[5-(trideuteriomethyl)-2-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]-4-pyridinyl]phenyl]methyl]-trimethylsilane;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])([2H])c1ccc2c(n1)oc1c(-c3cc(-c4ccc(C([2H])([2H])[Si](C)(C)C)cc4C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn3)[c-]ccc12.[Ir].

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

The InChIKey is CEVGFYKHXNXHKI-AAUYDTGUSA-N. The full InChI is InChI=1S/C29H29N2OSi.C13H12N.Ir/c1-18-14-21(17-33(4,5)6)11-13-22(18)26-15-27(30-16-19(26)2)25-9-7-8-23-24-12-10-20(3)31-29(24)32-28(23)25;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h7-8,10-16H,17H2,1-6H3;3-6,8-9H,1-2H3;/q2*-1;/i1D3,2D3,3D3,17D2;1D3,2D3;.

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

[dideuterio-[3-(trideuteriomethyl)-4-[5-(trideuteriomethyl)-2-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]-4-pyridinyl]phenyl]methyl]-trimethylsilane;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine has a molecular weight of 841.22 g/mol, XLogP of 11.02, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [dideuterio-[3-(trideuteriomethyl)-4-[5-(trideuteriomethyl)-2-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]-4-pyridinyl]phenyl]methyl]-trimethylsilane;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 168730916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).