[4-(1,1-dideuterio-2-methylpropyl)-6-[3,5-dideuterio-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium;2-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide

C56H58GeIrN4S-2 — CID 156670817

About [4-(1,1-dideuterio-2-methylpropyl)-6-[3,5-dideuterio-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium;2-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide

[4-(1,1-dideuterio-2-methylpropyl)-6-[3,5-dideuterio-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium;2-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide (PubChem CID 156670817) has the molecular formula C56H58GeIrN4S-2 and a molecular weight of 1091.04 g/mol. Its IUPAC name is [4-(1,1-dideuterio-2-methylpropyl)-6-[3,5-dideuterio-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium;2-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide.

Molecular Properties

• Compound Name: [4-(1,1-dideuterio-2-methylpropyl)-6-[3,5-dideuterio-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium;2-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide
• PubChem CID: 156670817
• Molecular Formula: C56H58GeIrN4S-2
• Molecular Weight: 1091.04 g/mol
• Exact Mass: 1092.37
• IUPAC Name: [4-(1,1-dideuterio-2-methylpropyl)-6-[3,5-dideuterio-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium;2-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide
• SMILES: Cc1ccc2c(n1)sc1c(-c3nc4ccccc4n3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)[c-]ccc12.[2H]c1[c-]c(-c2cc(C([2H])([2H])C(C)C)c([Ge](C)(C)C)cn2)cc([2H])c1C([2H])([2H])[2H].[Ir]
• InChI: InChI=1S/C37H32N3S.C19H26GeN.Ir/c1-22(2)30-20-26(25-12-7-6-8-13-25)21-31(23(3)4)34(30)40-33-17-10-9-16-32(33)39-36(40)29-15-11-14-27-28-19-18-24(5)38-37(28)41-35(27)29;1-14(2)11-17-12-19(16-9-7-15(3)8-10-16)21-13-18(17)20(4,5)6;/h6-14,16-23H,1-5H3;7-9,12-14H,11H2,1-6H3;/q2*-1;/i;3D3,7D,8D,11D2
• InChIKey: LENPXQQLMUBLBG-OWAUEBCTSA-N
• XLogP: 15.08
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1091.04
LogP ≤ 5	15.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(1,1-dideuterio-2-methylpropyl)-6-[3,5-dideuterio-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium;2-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide?

The IUPAC name of [4-(1,1-dideuterio-2-methylpropyl)-6-[3,5-dideuterio-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium;2-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide (CID 156670817) is [4-(1,1-dideuterio-2-methylpropyl)-6-[3,5-dideuterio-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium;2-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide.

What is the SMILES notation for [4-(1,1-dideuterio-2-methylpropyl)-6-[3,5-dideuterio-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium;2-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide?

The canonical SMILES for [4-(1,1-dideuterio-2-methylpropyl)-6-[3,5-dideuterio-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium;2-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide is Cc1ccc2c(n1)sc1c(-c3nc4ccccc4n3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)[c-]ccc12.[2H]c1[c-]c(-c2cc(C([2H])([2H])C(C)C)c([Ge](C)(C)C)cn2)cc([2H])c1C([2H])([2H])[2H].[Ir].

What is the InChIKey of [4-(1,1-dideuterio-2-methylpropyl)-6-[3,5-dideuterio-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium;2-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide?

The InChIKey is LENPXQQLMUBLBG-OWAUEBCTSA-N. The full InChI is InChI=1S/C37H32N3S.C19H26GeN.Ir/c1-22(2)30-20-26(25-12-7-6-8-13-25)21-31(23(3)4)34(30)40-33-17-10-9-16-32(33)39-36(40)29-15-11-14-27-28-19-18-24(5)38-37(28)41-35(27)29;1-14(2)11-17-12-19(16-9-7-15(3)8-10-16)21-13-18(17)20(4,5)6;/h6-14,16-23H,1-5H3;7-9,12-14H,11H2,1-6H3;/q2*-1;/i;3D3,7D,8D,11D2;.

What are the key properties of [4-(1,1-dideuterio-2-methylpropyl)-6-[3,5-dideuterio-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium;2-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide?

[4-(1,1-dideuterio-2-methylpropyl)-6-[3,5-dideuterio-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium;2-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide has a molecular weight of 1091.04 g/mol, XLogP of 15.08, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1,1-dideuterio-2-methylpropyl)-6-[3,5-dideuterio-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium;2-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide is sourced from PubChem (CID 156670817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).