2-(4-tert-butylphenyl)-8-(5,5,8,8-tetradeuterio-6,7-dihydroisoquinolin-3-yl)-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[6-[3-(2-deuteriopropan-2-yl)benzene-6-id-1-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylsilane;iridium

C53H61IrN3OSi-2 — CID 169039099

About 2-(4-tert-butylphenyl)-8-(5,5,8,8-tetradeuterio-6,7-dihydroisoquinolin-3-yl)-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[6-[3-(2-deuteriopropan-2-yl)benzene-6-id-1-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylsilane;iridium

2-(4-tert-butylphenyl)-8-(5,5,8,8-tetradeuterio-6,7-dihydroisoquinolin-3-yl)-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[6-[3-(2-deuteriopropan-2-yl)benzene-6-id-1-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylsilane;iridium (PubChem CID 169039099) has the molecular formula C53H61IrN3OSi-2 and a molecular weight of 986.46 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-8-(5,5,8,8-tetradeuterio-6,7-dihydroisoquinolin-3-yl)-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[6-[3-(2-deuteriopropan-2-yl)benzene-6-id-1-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylsilane;iridium.

Molecular Properties

• Compound Name: 2-(4-tert-butylphenyl)-8-(5,5,8,8-tetradeuterio-6,7-dihydroisoquinolin-3-yl)-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[6-[3-(2-deuteriopropan-2-yl)benzene-6-id-1-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylsilane;iridium
• PubChem CID: 169039099
• Molecular Formula: C53H61IrN3OSi-2
• Molecular Weight: 986.46 g/mol
• Exact Mass: 986.49
• IUPAC Name: 2-(4-tert-butylphenyl)-8-(5,5,8,8-tetradeuterio-6,7-dihydroisoquinolin-3-yl)-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[6-[3-(2-deuteriopropan-2-yl)benzene-6-id-1-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylsilane;iridium
• SMILES: [2H]C(C)(C)c1cc[c-]c(-c2cc(C([2H])([2H])C(C)(C)C)c([Si](C)(C)C)cn2)c1.[2H]C([2H])([2H])c1c[c-]c(-c2cc3c(cn2)C([2H])([2H])CCC3([2H])[2H])c2oc3nc(-c4ccc(C(C)(C)C)cc4)ccc3c12.[Ir]
• InChI: InChI=1S/C31H29N2O.C22H32NSi.Ir/c1-19-9-14-24(27-17-21-7-5-6-8-22(21)18-32-27)29-28(19)25-15-16-26(33-30(25)34-29)20-10-12-23(13-11-20)31(2,3)4;1-16(2)17-10-9-11-18(12-17)20-13-19(14-22(3,4)5)21(15-23-20)24(6,7)8;/h9-13,15-18H,5-8H2,1-4H3;9-10,12-13,15-16H,14H2,1-8H3;/q2*-1;/i1D3,7D2,8D2;14D2,16D
• InChIKey: WUKWCILCPLINTM-AHYDTEHESA-N
• XLogP: 13.80
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	986.46
LogP ≤ 5	13.80
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 2-(4-tert-butylphenyl)-8-(5,5,8,8-tetradeuterio-6,7-dihydroisoquinolin-3-yl)-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[6-[3-(2-deuteriopropan-2-yl)benzene-6-id-1-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylsilane;iridium?

The IUPAC name of 2-(4-tert-butylphenyl)-8-(5,5,8,8-tetradeuterio-6,7-dihydroisoquinolin-3-yl)-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[6-[3-(2-deuteriopropan-2-yl)benzene-6-id-1-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylsilane;iridium (CID 169039099) is 2-(4-tert-butylphenyl)-8-(5,5,8,8-tetradeuterio-6,7-dihydroisoquinolin-3-yl)-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[6-[3-(2-deuteriopropan-2-yl)benzene-6-id-1-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylsilane;iridium.

What is the SMILES notation for 2-(4-tert-butylphenyl)-8-(5,5,8,8-tetradeuterio-6,7-dihydroisoquinolin-3-yl)-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[6-[3-(2-deuteriopropan-2-yl)benzene-6-id-1-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylsilane;iridium?

The canonical SMILES for 2-(4-tert-butylphenyl)-8-(5,5,8,8-tetradeuterio-6,7-dihydroisoquinolin-3-yl)-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[6-[3-(2-deuteriopropan-2-yl)benzene-6-id-1-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylsilane;iridium is [2H]C(C)(C)c1cc[c-]c(-c2cc(C([2H])([2H])C(C)(C)C)c([Si](C)(C)C)cn2)c1.[2H]C([2H])([2H])c1c[c-]c(-c2cc3c(cn2)C([2H])([2H])CCC3([2H])[2H])c2oc3nc(-c4ccc(C(C)(C)C)cc4)ccc3c12.[Ir].

What is the InChIKey of 2-(4-tert-butylphenyl)-8-(5,5,8,8-tetradeuterio-6,7-dihydroisoquinolin-3-yl)-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[6-[3-(2-deuteriopropan-2-yl)benzene-6-id-1-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylsilane;iridium?

The InChIKey is WUKWCILCPLINTM-AHYDTEHESA-N. The full InChI is InChI=1S/C31H29N2O.C22H32NSi.Ir/c1-19-9-14-24(27-17-21-7-5-6-8-22(21)18-32-27)29-28(19)25-15-16-26(33-30(25)34-29)20-10-12-23(13-11-20)31(2,3)4;1-16(2)17-10-9-11-18(12-17)20-13-19(14-22(3,4)5)21(15-23-20)24(6,7)8;/h9-13,15-18H,5-8H2,1-4H3;9-10,12-13,15-16H,14H2,1-8H3;/q2*-1;/i1D3,7D2,8D2;14D2,16D;.

What are the key properties of 2-(4-tert-butylphenyl)-8-(5,5,8,8-tetradeuterio-6,7-dihydroisoquinolin-3-yl)-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[6-[3-(2-deuteriopropan-2-yl)benzene-6-id-1-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylsilane;iridium?

2-(4-tert-butylphenyl)-8-(5,5,8,8-tetradeuterio-6,7-dihydroisoquinolin-3-yl)-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[6-[3-(2-deuteriopropan-2-yl)benzene-6-id-1-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylsilane;iridium has a molecular weight of 986.46 g/mol, XLogP of 13.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylphenyl)-8-(5,5,8,8-tetradeuterio-6,7-dihydroisoquinolin-3-yl)-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[6-[3-(2-deuteriopropan-2-yl)benzene-6-id-1-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylsilane;iridium is sourced from PubChem (CID 169039099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).