8-[1-(7-tert-butyl-1,3-dimethyl-9-phenylcarbazol-2-yl)-2H-benzimidazol-3-id-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;[5-(1,1-dideuterio-2-methylpropyl)-6-phenyl-2-(trideuteriomethyl)-3-pyridinyl]-trimethylgermane;iridium(3+)

C61H60GeIrN5S — CID 156669816

About 8-[1-(7-tert-butyl-1,3-dimethyl-9-phenylcarbazol-2-yl)-2H-benzimidazol-3-id-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;[5-(1,1-dideuterio-2-methylpropyl)-6-phenyl-2-(trideuteriomethyl)-3-pyridinyl]-trimethylgermane;iridium(3+)

8-[1-(7-tert-butyl-1,3-dimethyl-9-phenylcarbazol-2-yl)-2H-benzimidazol-3-id-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;[5-(1,1-dideuterio-2-methylpropyl)-6-phenyl-2-(trideuteriomethyl)-3-pyridinyl]-trimethylgermane;iridium(3+) (PubChem CID 156669816) has the molecular formula C61H60GeIrN5S and a molecular weight of 1165.11 g/mol. Its IUPAC name is 8-[1-(7-tert-butyl-1,3-dimethyl-9-phenylcarbazol-2-yl)-2H-benzimidazol-3-id-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;[5-(1,1-dideuterio-2-methylpropyl)-6-phenyl-2-(trideuteriomethyl)-3-pyridinyl]-trimethylgermane;iridium(3+).

Molecular Properties

• Compound Name: 8-[1-(7-tert-butyl-1,3-dimethyl-9-phenylcarbazol-2-yl)-2H-benzimidazol-3-id-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;[5-(1,1-dideuterio-2-methylpropyl)-6-phenyl-2-(trideuteriomethyl)-3-pyridinyl]-trimethylgermane;iridium(3+)
• PubChem CID: 156669816
• Molecular Formula: C61H60GeIrN5S
• Molecular Weight: 1165.11 g/mol
• Exact Mass: 1166.37
• IUPAC Name: 8-[1-(7-tert-butyl-1,3-dimethyl-9-phenylcarbazol-2-yl)-2H-benzimidazol-3-id-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;[5-(1,1-dideuterio-2-methylpropyl)-6-phenyl-2-(trideuteriomethyl)-3-pyridinyl]-trimethylgermane;iridium(3+)
• SMILES: Cc1cc2c3ccc(C(C)(C)C)cc3n(-c3ccccc3)c2c(C)c1N1c2ccccc2[N-]C1c1[c-]ccc2c1sc1ncccc12.[2H]C([2H])([2H])c1nc(-c2[c-]cccc2)c(C([2H])([2H])C(C)C)cc1[Ge](C)(C)C.[Ir+3]
• InChI: InChI=1S/C42H34N4S.C19H26GeN.Ir/c1-25-23-33-29-21-20-27(42(3,4)5)24-36(29)45(28-13-7-6-8-14-28)38(33)26(2)37(25)46-35-19-10-9-18-34(35)44-40(46)32-16-11-15-30-31-17-12-22-43-41(31)47-39(30)32;1-14(2)12-17-13-18(20(4,5)6)15(3)21-19(17)16-10-8-7-9-11-16;/h6-15,17-24,40H,1-5H3;7-10,13-14H,12H2,1-6H3;/q-2;-1;+3/i;3D3,12D2
• InChIKey: WDCYRLQFIAVRMM-QTVRTZSRSA-N
• XLogP: 16.72
• TPSA: 48.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1165.11
LogP ≤ 5	16.72
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 8-[1-(7-tert-butyl-1,3-dimethyl-9-phenylcarbazol-2-yl)-2H-benzimidazol-3-id-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;[5-(1,1-dideuterio-2-methylpropyl)-6-phenyl-2-(trideuteriomethyl)-3-pyridinyl]-trimethylgermane;iridium(3+)?

The IUPAC name of 8-[1-(7-tert-butyl-1,3-dimethyl-9-phenylcarbazol-2-yl)-2H-benzimidazol-3-id-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;[5-(1,1-dideuterio-2-methylpropyl)-6-phenyl-2-(trideuteriomethyl)-3-pyridinyl]-trimethylgermane;iridium(3+) (CID 156669816) is 8-[1-(7-tert-butyl-1,3-dimethyl-9-phenylcarbazol-2-yl)-2H-benzimidazol-3-id-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;[5-(1,1-dideuterio-2-methylpropyl)-6-phenyl-2-(trideuteriomethyl)-3-pyridinyl]-trimethylgermane;iridium(3+).

What is the SMILES notation for 8-[1-(7-tert-butyl-1,3-dimethyl-9-phenylcarbazol-2-yl)-2H-benzimidazol-3-id-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;[5-(1,1-dideuterio-2-methylpropyl)-6-phenyl-2-(trideuteriomethyl)-3-pyridinyl]-trimethylgermane;iridium(3+)?

The canonical SMILES for 8-[1-(7-tert-butyl-1,3-dimethyl-9-phenylcarbazol-2-yl)-2H-benzimidazol-3-id-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;[5-(1,1-dideuterio-2-methylpropyl)-6-phenyl-2-(trideuteriomethyl)-3-pyridinyl]-trimethylgermane;iridium(3+) is Cc1cc2c3ccc(C(C)(C)C)cc3n(-c3ccccc3)c2c(C)c1N1c2ccccc2[N-]C1c1[c-]ccc2c1sc1ncccc12.[2H]C([2H])([2H])c1nc(-c2[c-]cccc2)c(C([2H])([2H])C(C)C)cc1[Ge](C)(C)C.[Ir+3].

What is the InChIKey of 8-[1-(7-tert-butyl-1,3-dimethyl-9-phenylcarbazol-2-yl)-2H-benzimidazol-3-id-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;[5-(1,1-dideuterio-2-methylpropyl)-6-phenyl-2-(trideuteriomethyl)-3-pyridinyl]-trimethylgermane;iridium(3+)?

The InChIKey is WDCYRLQFIAVRMM-QTVRTZSRSA-N. The full InChI is InChI=1S/C42H34N4S.C19H26GeN.Ir/c1-25-23-33-29-21-20-27(42(3,4)5)24-36(29)45(28-13-7-6-8-14-28)38(33)26(2)37(25)46-35-19-10-9-18-34(35)44-40(46)32-16-11-15-30-31-17-12-22-43-41(31)47-39(30)32;1-14(2)12-17-13-18(20(4,5)6)15(3)21-19(17)16-10-8-7-9-11-16;/h6-15,17-24,40H,1-5H3;7-10,13-14H,12H2,1-6H3;/q-2;-1;+3/i;3D3,12D2;.

What are the key properties of 8-[1-(7-tert-butyl-1,3-dimethyl-9-phenylcarbazol-2-yl)-2H-benzimidazol-3-id-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;[5-(1,1-dideuterio-2-methylpropyl)-6-phenyl-2-(trideuteriomethyl)-3-pyridinyl]-trimethylgermane;iridium(3+)?

8-[1-(7-tert-butyl-1,3-dimethyl-9-phenylcarbazol-2-yl)-2H-benzimidazol-3-id-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;[5-(1,1-dideuterio-2-methylpropyl)-6-phenyl-2-(trideuteriomethyl)-3-pyridinyl]-trimethylgermane;iridium(3+) has a molecular weight of 1165.11 g/mol, XLogP of 16.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[1-(7-tert-butyl-1,3-dimethyl-9-phenylcarbazol-2-yl)-2H-benzimidazol-3-id-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;[5-(1,1-dideuterio-2-methylpropyl)-6-phenyl-2-(trideuteriomethyl)-3-pyridinyl]-trimethylgermane;iridium(3+) is sourced from PubChem (CID 156669816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).