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

C56H55GeIrN5S-2 — CID 156671333

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

2,6-dideuterio-4-[4-(2-methylpropyl)-5-trimethylgermyl-2-pyridinyl]benzene-5-ide-1-carbonitrile;iridium;2-methyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide (PubChem CID 156671333) has the molecular formula C56H55GeIrN5S-2 and a molecular weight of 1097.00 g/mol. Its IUPAC name is 2,6-dideuterio-4-[4-(2-methylpropyl)-5-trimethylgermyl-2-pyridinyl]benzene-5-ide-1-carbonitrile;iridium;2-methyl-6-[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: 2,6-dideuterio-4-[4-(2-methylpropyl)-5-trimethylgermyl-2-pyridinyl]benzene-5-ide-1-carbonitrile;iridium;2-methyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide
• PubChem CID: 156671333
• Molecular Formula: C56H55GeIrN5S-2
• Molecular Weight: 1097.00 g/mol
• Exact Mass: 1098.32
• IUPAC Name: 2,6-dideuterio-4-[4-(2-methylpropyl)-5-trimethylgermyl-2-pyridinyl]benzene-5-ide-1-carbonitrile;iridium;2-methyl-6-[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[c-]c(-c3nc4ccccc4n3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)cc12.[2H]c1[c-]c(-c2cc(CC(C)C)c([Ge](C)(C)C)cn2)cc([2H])c1C#N.[Ir]
• InChI: InChI=1S/C37H32N3S.C19H23GeN2.Ir/c1-22(2)29-20-27(25-11-7-6-8-12-25)21-30(23(3)4)35(29)40-33-14-10-9-13-32(33)39-36(40)26-16-18-34-31(19-26)28-17-15-24(5)38-37(28)41-34;1-14(2)10-17-11-19(22-13-18(17)20(3,4)5)16-8-6-15(12-21)7-9-16;/h6-15,17-23H,1-5H3;6-8,11,13-14H,10H2,1-5H3;/q2*-1;/i;6D,7D
• InChIKey: ANWCINBWONJXRI-MNRQDBIWSA-N
• XLogP: 14.64
• TPSA: 67.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1097.00
LogP ≤ 5	14.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-dideuterio-4-[4-(2-methylpropyl)-5-trimethylgermyl-2-pyridinyl]benzene-5-ide-1-carbonitrile;iridium;2-methyl-6-[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 2,6-dideuterio-4-[4-(2-methylpropyl)-5-trimethylgermyl-2-pyridinyl]benzene-5-ide-1-carbonitrile;iridium;2-methyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide (CID 156671333) is 2,6-dideuterio-4-[4-(2-methylpropyl)-5-trimethylgermyl-2-pyridinyl]benzene-5-ide-1-carbonitrile;iridium;2-methyl-6-[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 2,6-dideuterio-4-[4-(2-methylpropyl)-5-trimethylgermyl-2-pyridinyl]benzene-5-ide-1-carbonitrile;iridium;2-methyl-6-[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 2,6-dideuterio-4-[4-(2-methylpropyl)-5-trimethylgermyl-2-pyridinyl]benzene-5-ide-1-carbonitrile;iridium;2-methyl-6-[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[c-]c(-c3nc4ccccc4n3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)cc12.[2H]c1[c-]c(-c2cc(CC(C)C)c([Ge](C)(C)C)cn2)cc([2H])c1C#N.[Ir].

What is the InChIKey of 2,6-dideuterio-4-[4-(2-methylpropyl)-5-trimethylgermyl-2-pyridinyl]benzene-5-ide-1-carbonitrile;iridium;2-methyl-6-[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 ANWCINBWONJXRI-MNRQDBIWSA-N. The full InChI is InChI=1S/C37H32N3S.C19H23GeN2.Ir/c1-22(2)29-20-27(25-11-7-6-8-12-25)21-30(23(3)4)35(29)40-33-14-10-9-13-32(33)39-36(40)26-16-18-34-31(19-26)28-17-15-24(5)38-37(28)41-34;1-14(2)10-17-11-19(22-13-18(17)20(3,4)5)16-8-6-15(12-21)7-9-16;/h6-15,17-23H,1-5H3;6-8,11,13-14H,10H2,1-5H3;/q2*-1;/i;6D,7D;.

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

2,6-dideuterio-4-[4-(2-methylpropyl)-5-trimethylgermyl-2-pyridinyl]benzene-5-ide-1-carbonitrile;iridium;2-methyl-6-[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 1097.00 g/mol, XLogP of 14.64, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dideuterio-4-[4-(2-methylpropyl)-5-trimethylgermyl-2-pyridinyl]benzene-5-ide-1-carbonitrile;iridium;2-methyl-6-[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 156671333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).