1-[4-(benzimidazol-1-yl)-6-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazin-2-yl]benzotriazole;iridium

C36H32IrN9- — CID 140826709

About 1-[4-(benzimidazol-1-yl)-6-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazin-2-yl]benzotriazole;iridium

1-[4-(benzimidazol-1-yl)-6-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazin-2-yl]benzotriazole;iridium (PubChem CID 140826709) has the molecular formula C36H32IrN9- and a molecular weight of 782.93 g/mol. Its IUPAC name is 1-[4-(benzimidazol-1-yl)-6-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazin-2-yl]benzotriazole;iridium.

Molecular Properties

• Compound Name: 1-[4-(benzimidazol-1-yl)-6-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazin-2-yl]benzotriazole;iridium
• PubChem CID: 140826709
• Molecular Formula: C36H32IrN9-
• Molecular Weight: 782.93 g/mol
• Exact Mass: 783.24
• IUPAC Name: 1-[4-(benzimidazol-1-yl)-6-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazin-2-yl]benzotriazole;iridium
• SMILES: CC1(C)c2c[c-]c(-c3ccc(-c4nc(-n5cnc6ccccc65)nc(-n5nnc6ccccc65)n4)cn3)cc2C(C)(C)C1(C)C.[Ir]
• InChI: InChI=1S/C36H32N9.Ir/c1-34(2)24-17-15-22(19-25(24)35(3,4)36(34,5)6)26-18-16-23(20-37-26)31-39-32(44-21-38-27-11-7-9-13-29(27)44)41-33(40-31)45-30-14-10-8-12-28(30)42-43-45;/h7-14,16-21H,1-6H3;/q-1
• InChIKey: DTOGJLVXOFMVRB-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 100.09 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.93
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzimidazol-1-yl)-6-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazin-2-yl]benzotriazole;iridium?

The IUPAC name of 1-[4-(benzimidazol-1-yl)-6-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazin-2-yl]benzotriazole;iridium (CID 140826709) is 1-[4-(benzimidazol-1-yl)-6-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazin-2-yl]benzotriazole;iridium.

What is the SMILES notation for 1-[4-(benzimidazol-1-yl)-6-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazin-2-yl]benzotriazole;iridium?

The canonical SMILES for 1-[4-(benzimidazol-1-yl)-6-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazin-2-yl]benzotriazole;iridium is CC1(C)c2c[c-]c(-c3ccc(-c4nc(-n5cnc6ccccc65)nc(-n5nnc6ccccc65)n4)cn3)cc2C(C)(C)C1(C)C.[Ir].

What is the InChIKey of 1-[4-(benzimidazol-1-yl)-6-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazin-2-yl]benzotriazole;iridium?

The InChIKey is DTOGJLVXOFMVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N9.Ir/c1-34(2)24-17-15-22(19-25(24)35(3,4)36(34,5)6)26-18-16-23(20-37-26)31-39-32(44-21-38-27-11-7-9-13-29(27)44)41-33(40-31)45-30-14-10-8-12-28(30)42-43-45;/h7-14,16-21H,1-6H3;/q-1;.

What are the key properties of 1-[4-(benzimidazol-1-yl)-6-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazin-2-yl]benzotriazole;iridium?

1-[4-(benzimidazol-1-yl)-6-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazin-2-yl]benzotriazole;iridium has a molecular weight of 782.93 g/mol, XLogP of 7.07, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(benzimidazol-1-yl)-6-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazin-2-yl]benzotriazole;iridium is sourced from PubChem (CID 140826709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).