4-[2-bicyclo[2.2.2]octanyl(dideuterio)methyl]-2-[7-phenyl-1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium

C53H58GeIrN2S-2 — CID 155612186

About 4-[2-bicyclo[2.2.2]octanyl(dideuterio)methyl]-2-[7-phenyl-1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium

4-[2-bicyclo[2.2.2]octanyl(dideuterio)methyl]-2-[7-phenyl-1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium (PubChem CID 155612186) has the molecular formula C53H58GeIrN2S-2 and a molecular weight of 1030.02 g/mol. Its IUPAC name is 4-[2-bicyclo[2.2.2]octanyl(dideuterio)methyl]-2-[7-phenyl-1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium.

Molecular Properties

• Compound Name: 4-[2-bicyclo[2.2.2]octanyl(dideuterio)methyl]-2-[7-phenyl-1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium
• PubChem CID: 155612186
• Molecular Formula: C53H58GeIrN2S-2
• Molecular Weight: 1030.02 g/mol
• Exact Mass: 1031.38
• IUPAC Name: 4-[2-bicyclo[2.2.2]octanyl(dideuterio)methyl]-2-[7-phenyl-1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium
• SMILES: [2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])C(C)(C)C)c([Ge](C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])C3CC4CCC3CC4)ccn2)c2sc3cc(-c4ccccc4)ccc3c12.[Ir]
• InChI: InChI=1S/C33H30NS.C20H28GeN.Ir/c1-21-7-13-28(30-19-23(15-16-34-30)18-27-17-22-8-10-25(27)11-9-22)33-32(21)29-14-12-26(20-31(29)35-33)24-5-3-2-4-6-24;1-15-8-10-16(11-9-15)19-12-17(13-20(2,3)4)18(14-22-19)21(5,6)7;/h2-7,12,14-16,19-20,22,25,27H,8-11,17-18H2,1H3;8-10,12,14H,13H2,1-7H3;/q2*-1;/i1D3,18D2;1D3,13D2
• InChIKey: MZIKWGCTUAFGDG-UMAWSAFKSA-N
• XLogP: 14.25
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1030.02
LogP ≤ 5	14.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-bicyclo[2.2.2]octanyl(dideuterio)methyl]-2-[7-phenyl-1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium?

The IUPAC name of 4-[2-bicyclo[2.2.2]octanyl(dideuterio)methyl]-2-[7-phenyl-1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium (CID 155612186) is 4-[2-bicyclo[2.2.2]octanyl(dideuterio)methyl]-2-[7-phenyl-1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium.

What is the SMILES notation for 4-[2-bicyclo[2.2.2]octanyl(dideuterio)methyl]-2-[7-phenyl-1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium?

The canonical SMILES for 4-[2-bicyclo[2.2.2]octanyl(dideuterio)methyl]-2-[7-phenyl-1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium is [2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])C(C)(C)C)c([Ge](C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])C3CC4CCC3CC4)ccn2)c2sc3cc(-c4ccccc4)ccc3c12.[Ir].

What is the InChIKey of 4-[2-bicyclo[2.2.2]octanyl(dideuterio)methyl]-2-[7-phenyl-1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium?

The InChIKey is MZIKWGCTUAFGDG-UMAWSAFKSA-N. The full InChI is InChI=1S/C33H30NS.C20H28GeN.Ir/c1-21-7-13-28(30-19-23(15-16-34-30)18-27-17-22-8-10-25(27)11-9-22)33-32(21)29-14-12-26(20-31(29)35-33)24-5-3-2-4-6-24;1-15-8-10-16(11-9-15)19-12-17(13-20(2,3)4)18(14-22-19)21(5,6)7;/h2-7,12,14-16,19-20,22,25,27H,8-11,17-18H2,1H3;8-10,12,14H,13H2,1-7H3;/q2*-1;/i1D3,18D2;1D3,13D2;.

What are the key properties of 4-[2-bicyclo[2.2.2]octanyl(dideuterio)methyl]-2-[7-phenyl-1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium?

4-[2-bicyclo[2.2.2]octanyl(dideuterio)methyl]-2-[7-phenyl-1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium has a molecular weight of 1030.02 g/mol, XLogP of 14.25, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-bicyclo[2.2.2]octanyl(dideuterio)methyl]-2-[7-phenyl-1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium is sourced from PubChem (CID 155612186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).