8-[4-[2-bicyclo[2.2.1]heptanyl(dideuterio)methyl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(2-deuterio-2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(iridium);tris(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine)

C113H105Ir3N9O3-6 — CID 160933977

About 8-[4-[2-bicyclo[2.2.1]heptanyl(dideuterio)methyl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(2-deuterio-2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(iridium);tris(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine)

8-[4-[2-bicyclo[2.2.1]heptanyl(dideuterio)methyl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(2-deuterio-2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(iridium);tris(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine) (PubChem CID 160933977) has the molecular formula C113H105Ir3N9O3-6 and a molecular weight of 2235.93 g/mol. Its IUPAC name is 8-[4-[2-bicyclo[2.2.1]heptanyl(dideuterio)methyl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(2-deuterio-2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(iridium);tris(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine).

Molecular Properties

• Compound Name: 8-[4-[2-bicyclo[2.2.1]heptanyl(dideuterio)methyl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(2-deuterio-2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(iridium);tris(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine)
• PubChem CID: 160933977
• Molecular Formula: C113H105Ir3N9O3-6
• Molecular Weight: 2235.93 g/mol
• Exact Mass: 2236.86
• IUPAC Name: 8-[4-[2-bicyclo[2.2.1]heptanyl(dideuterio)methyl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(2-deuterio-2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(iridium);tris(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])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])(c1ccnc(-c2[c-]ccc3c2oc2nc(C)ccc23)c1)C1CC2CCC1C2.[2H]C1(c2ccnc(-c3[c-]ccc4c3oc3nc(C)ccc34)c2)CC2CCC1C2.[2H]C1(c2ccnc(-c3[c-]ccc4c3oc3nc(C)ccc34)c2)CCC(C)(C)CC1.[Ir].[Ir].[Ir]
• InChI: InChI=1S/C25H23N2O.C25H25N2O.C24H21N2O.3C13H12N.3Ir/c1-15-5-8-21-20-3-2-4-22(24(20)28-25(21)27-15)23-14-17(9-10-26-23)13-19-12-16-6-7-18(19)11-16;1-16-7-8-20-19-5-4-6-21(23(19)28-24(20)27-16)22-15-18(11-14-26-22)17-9-12-25(2,3)13-10-17;1-14-5-8-19-18-3-2-4-20(23(18)27-24(19)26-14)22-13-17(9-10-25-22)21-12-15-6-7-16(21)11-15;3*1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;;;/h2-3,5,8-10,14,16,18-19H,6-7,11-13H2,1H3;4-5,7-8,11,14-15,17H,9-10,12-13H2,1-3H3;2-3,5,8-10,13,15-16,21H,6-7,11-12H2,1H3;3*3-6,8-9H,1-2H3;;;/q6*-1;;;/i13D2;17D;21D;3*1D3,2D3
• InChIKey: HSVZGMZEHHKLMS-NDIROGMNSA-N
• XLogP: 28.51
• TPSA: 155.43 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2235.93
LogP ≤ 5	28.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[4-[2-bicyclo[2.2.1]heptanyl(dideuterio)methyl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(2-deuterio-2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(iridium);tris(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine)?

The IUPAC name of 8-[4-[2-bicyclo[2.2.1]heptanyl(dideuterio)methyl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(2-deuterio-2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(iridium);tris(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine) (CID 160933977) is 8-[4-[2-bicyclo[2.2.1]heptanyl(dideuterio)methyl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(2-deuterio-2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(iridium);tris(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine).

What is the SMILES notation for 8-[4-[2-bicyclo[2.2.1]heptanyl(dideuterio)methyl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(2-deuterio-2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(iridium);tris(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine)?

The canonical SMILES for 8-[4-[2-bicyclo[2.2.1]heptanyl(dideuterio)methyl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(2-deuterio-2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(iridium);tris(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])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])(c1ccnc(-c2[c-]ccc3c2oc2nc(C)ccc23)c1)C1CC2CCC1C2.[2H]C1(c2ccnc(-c3[c-]ccc4c3oc3nc(C)ccc34)c2)CC2CCC1C2.[2H]C1(c2ccnc(-c3[c-]ccc4c3oc3nc(C)ccc34)c2)CCC(C)(C)CC1.[Ir].[Ir].[Ir].

What is the InChIKey of 8-[4-[2-bicyclo[2.2.1]heptanyl(dideuterio)methyl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(2-deuterio-2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(iridium);tris(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine)?

The InChIKey is HSVZGMZEHHKLMS-NDIROGMNSA-N. The full InChI is InChI=1S/C25H23N2O.C25H25N2O.C24H21N2O.3C13H12N.3Ir/c1-15-5-8-21-20-3-2-4-22(24(20)28-25(21)27-15)23-14-17(9-10-26-23)13-19-12-16-6-7-18(19)11-16;1-16-7-8-20-19-5-4-6-21(23(19)28-24(20)27-16)22-15-18(11-14-26-22)17-9-12-25(2,3)13-10-17;1-14-5-8-19-18-3-2-4-20(23(18)27-24(19)26-14)22-13-17(9-10-25-22)21-12-15-6-7-16(21)11-15;3*1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;;;/h2-3,5,8-10,14,16,18-19H,6-7,11-13H2,1H3;4-5,7-8,11,14-15,17H,9-10,12-13H2,1-3H3;2-3,5,8-10,13,15-16,21H,6-7,11-12H2,1H3;3*3-6,8-9H,1-2H3;;;/q6*-1;;;/i13D2;17D;21D;3*1D3,2D3;;;.

What are the key properties of 8-[4-[2-bicyclo[2.2.1]heptanyl(dideuterio)methyl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(2-deuterio-2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(iridium);tris(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine)?

8-[4-[2-bicyclo[2.2.1]heptanyl(dideuterio)methyl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(2-deuterio-2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(iridium);tris(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine) has a molecular weight of 2235.93 g/mol, XLogP of 28.51, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[2-bicyclo[2.2.1]heptanyl(dideuterio)methyl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(2-deuterio-2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(iridium);tris(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine) is sourced from PubChem (CID 160933977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).