1-[(4-tert-butyl-2-phenylphenyl)methyl]-2-[7-(1,1-dideuterio-2,2-dimethylpropyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium

C60H65GeIrN3S-2 — CID 167356118

About 1-[(4-tert-butyl-2-phenylphenyl)methyl]-2-[7-(1,1-dideuterio-2,2-dimethylpropyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium

1-[(4-tert-butyl-2-phenylphenyl)methyl]-2-[7-(1,1-dideuterio-2,2-dimethylpropyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium (PubChem CID 167356118) has the molecular formula C60H65GeIrN3S-2 and a molecular weight of 1129.12 g/mol. Its IUPAC name is 1-[(4-tert-butyl-2-phenylphenyl)methyl]-2-[7-(1,1-dideuterio-2,2-dimethylpropyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium.

Molecular Properties

• Compound Name: 1-[(4-tert-butyl-2-phenylphenyl)methyl]-2-[7-(1,1-dideuterio-2,2-dimethylpropyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
• PubChem CID: 167356118
• Molecular Formula: C60H65GeIrN3S-2
• Molecular Weight: 1129.12 g/mol
• Exact Mass: 1130.40
• IUPAC Name: 1-[(4-tert-butyl-2-phenylphenyl)methyl]-2-[7-(1,1-dideuterio-2,2-dimethylpropyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
• SMILES: [2H]C([2H])(c1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C)C(C)(C)C.[2H]C([2H])(c1ccc2c(c1)sc1c(-c3nc4ccccc4n3Cc3ccc(C(C)(C)C)cc3-c3ccccc3)[c-]ccc12)C(C)(C)C.[Ir]
• InChI: InChI=1S/C41H39N2S.C19H26GeN.Ir/c1-40(2,3)25-27-19-22-31-32-15-12-16-33(38(32)44-37(31)23-27)39-42-35-17-10-11-18-36(35)43(39)26-29-20-21-30(41(4,5)6)24-34(29)28-13-8-7-9-14-28;1-19(2,3)13-16-12-18(15-10-8-7-9-11-15)21-14-17(16)20(4,5)6;/h7-15,17-24H,25-26H2,1-6H3;7-10,12,14H,13H2,1-6H3;/q2*-1;/i25D2;13D2
• InChIKey: XUMMUMDJPVHEPU-MCMBLJEISA-N
• XLogP: 16.15
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1129.12
LogP ≤ 5	16.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butyl-2-phenylphenyl)methyl]-2-[7-(1,1-dideuterio-2,2-dimethylpropyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium?

The IUPAC name of 1-[(4-tert-butyl-2-phenylphenyl)methyl]-2-[7-(1,1-dideuterio-2,2-dimethylpropyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium (CID 167356118) is 1-[(4-tert-butyl-2-phenylphenyl)methyl]-2-[7-(1,1-dideuterio-2,2-dimethylpropyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium.

What is the SMILES notation for 1-[(4-tert-butyl-2-phenylphenyl)methyl]-2-[7-(1,1-dideuterio-2,2-dimethylpropyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium?

The canonical SMILES for 1-[(4-tert-butyl-2-phenylphenyl)methyl]-2-[7-(1,1-dideuterio-2,2-dimethylpropyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium is [2H]C([2H])(c1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C)C(C)(C)C.[2H]C([2H])(c1ccc2c(c1)sc1c(-c3nc4ccccc4n3Cc3ccc(C(C)(C)C)cc3-c3ccccc3)[c-]ccc12)C(C)(C)C.[Ir].

What is the InChIKey of 1-[(4-tert-butyl-2-phenylphenyl)methyl]-2-[7-(1,1-dideuterio-2,2-dimethylpropyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium?

The InChIKey is XUMMUMDJPVHEPU-MCMBLJEISA-N. The full InChI is InChI=1S/C41H39N2S.C19H26GeN.Ir/c1-40(2,3)25-27-19-22-31-32-15-12-16-33(38(32)44-37(31)23-27)39-42-35-17-10-11-18-36(35)43(39)26-29-20-21-30(41(4,5)6)24-34(29)28-13-8-7-9-14-28;1-19(2,3)13-16-12-18(15-10-8-7-9-11-15)21-14-17(16)20(4,5)6;/h7-15,17-24H,25-26H2,1-6H3;7-10,12,14H,13H2,1-6H3;/q2*-1;/i25D2;13D2;.

What are the key properties of 1-[(4-tert-butyl-2-phenylphenyl)methyl]-2-[7-(1,1-dideuterio-2,2-dimethylpropyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium?

1-[(4-tert-butyl-2-phenylphenyl)methyl]-2-[7-(1,1-dideuterio-2,2-dimethylpropyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium has a molecular weight of 1129.12 g/mol, XLogP of 16.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-tert-butyl-2-phenylphenyl)methyl]-2-[7-(1,1-dideuterio-2,2-dimethylpropyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium is sourced from PubChem (CID 167356118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).