8-[1-(4-tert-butylphenyl)naphtho[2,1-e]benzimidazol-2-yl]-9H-[1]benzothiolo[2,3-c]isoquinolin-9-ide;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium

C59H54GeIrN4S-2 — CID 176644436

About 8-[1-(4-tert-butylphenyl)naphtho[2,1-e]benzimidazol-2-yl]-9H-[1]benzothiolo[2,3-c]isoquinolin-9-ide;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium

8-[1-(4-tert-butylphenyl)naphtho[2,1-e]benzimidazol-2-yl]-9H-[1]benzothiolo[2,3-c]isoquinolin-9-ide;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium (PubChem CID 176644436) has the molecular formula C59H54GeIrN4S-2 and a molecular weight of 1118.02 g/mol. Its IUPAC name is 8-[1-(4-tert-butylphenyl)naphtho[2,1-e]benzimidazol-2-yl]-9H-[1]benzothiolo[2,3-c]isoquinolin-9-ide;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium.

Molecular Properties

• Compound Name: 8-[1-(4-tert-butylphenyl)naphtho[2,1-e]benzimidazol-2-yl]-9H-[1]benzothiolo[2,3-c]isoquinolin-9-ide;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
• PubChem CID: 176644436
• Molecular Formula: C59H54GeIrN4S-2
• Molecular Weight: 1118.02 g/mol
• Exact Mass: 1119.30
• IUPAC Name: 8-[1-(4-tert-butylphenyl)naphtho[2,1-e]benzimidazol-2-yl]-9H-[1]benzothiolo[2,3-c]isoquinolin-9-ide;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
• SMILES: CC(C)(C)c1ccc(-n2c(-c3[c-]ccc4c3sc3ncc5ccccc5c34)nc3c4ccc5ccccc5c4ccc32)cc1.[2H]C([2H])(c1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C)C(C)(C)C.[Ir]
• InChI: InChI=1S/C40H28N3S.C19H26GeN.Ir/c1-40(2,3)26-16-18-27(19-17-26)43-34-22-21-30-28-11-6-4-9-24(28)15-20-31(30)36(34)42-38(43)33-14-8-13-32-35-29-12-7-5-10-25(29)23-41-39(35)44-37(32)33;1-19(2,3)13-16-12-18(15-10-8-7-9-11-15)21-14-17(16)20(4,5)6;/h4-13,15-23H,1-3H3;7-10,12,14H,13H2,1-6H3;/q2*-1;/i;13D2
• InChIKey: JSGUOQNHJJUBLV-WZRNLJISSA-N
• XLogP: 15.69
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1118.02
LogP ≤ 5	15.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[1-(4-tert-butylphenyl)naphtho[2,1-e]benzimidazol-2-yl]-9H-[1]benzothiolo[2,3-c]isoquinolin-9-ide;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium?

The IUPAC name of 8-[1-(4-tert-butylphenyl)naphtho[2,1-e]benzimidazol-2-yl]-9H-[1]benzothiolo[2,3-c]isoquinolin-9-ide;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium (CID 176644436) is 8-[1-(4-tert-butylphenyl)naphtho[2,1-e]benzimidazol-2-yl]-9H-[1]benzothiolo[2,3-c]isoquinolin-9-ide;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium.

What is the SMILES notation for 8-[1-(4-tert-butylphenyl)naphtho[2,1-e]benzimidazol-2-yl]-9H-[1]benzothiolo[2,3-c]isoquinolin-9-ide;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium?

The canonical SMILES for 8-[1-(4-tert-butylphenyl)naphtho[2,1-e]benzimidazol-2-yl]-9H-[1]benzothiolo[2,3-c]isoquinolin-9-ide;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium is CC(C)(C)c1ccc(-n2c(-c3[c-]ccc4c3sc3ncc5ccccc5c34)nc3c4ccc5ccccc5c4ccc32)cc1.[2H]C([2H])(c1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C)C(C)(C)C.[Ir].

What is the InChIKey of 8-[1-(4-tert-butylphenyl)naphtho[2,1-e]benzimidazol-2-yl]-9H-[1]benzothiolo[2,3-c]isoquinolin-9-ide;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium?

The InChIKey is JSGUOQNHJJUBLV-WZRNLJISSA-N. The full InChI is InChI=1S/C40H28N3S.C19H26GeN.Ir/c1-40(2,3)26-16-18-27(19-17-26)43-34-22-21-30-28-11-6-4-9-24(28)15-20-31(30)36(34)42-38(43)33-14-8-13-32-35-29-12-7-5-10-25(29)23-41-39(35)44-37(32)33;1-19(2,3)13-16-12-18(15-10-8-7-9-11-15)21-14-17(16)20(4,5)6;/h4-13,15-23H,1-3H3;7-10,12,14H,13H2,1-6H3;/q2*-1;/i;13D2;.

What are the key properties of 8-[1-(4-tert-butylphenyl)naphtho[2,1-e]benzimidazol-2-yl]-9H-[1]benzothiolo[2,3-c]isoquinolin-9-ide;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium?

8-[1-(4-tert-butylphenyl)naphtho[2,1-e]benzimidazol-2-yl]-9H-[1]benzothiolo[2,3-c]isoquinolin-9-ide;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium has a molecular weight of 1118.02 g/mol, XLogP of 15.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[1-(4-tert-butylphenyl)naphtho[2,1-e]benzimidazol-2-yl]-9H-[1]benzothiolo[2,3-c]isoquinolin-9-ide;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium is sourced from PubChem (CID 176644436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).