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

C36H35IrN6- — CID 140826791

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

3-[4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-6-phenyl-1,3,5-triazin-2-yl]-1,2-dihydrobenzimidazole;iridium (PubChem CID 140826791) has the molecular formula C36H35IrN6- and a molecular weight of 743.94 g/mol. Its IUPAC name is 3-[4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-6-phenyl-1,3,5-triazin-2-yl]-1,2-dihydrobenzimidazole;iridium.

Molecular Properties

• Compound Name: 3-[4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-6-phenyl-1,3,5-triazin-2-yl]-1,2-dihydrobenzimidazole;iridium
• PubChem CID: 140826791
• Molecular Formula: C36H35IrN6-
• Molecular Weight: 743.94 g/mol
• Exact Mass: 744.26
• IUPAC Name: 3-[4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-6-phenyl-1,3,5-triazin-2-yl]-1,2-dihydrobenzimidazole;iridium
• SMILES: CC1(C)c2c[c-]c(-c3ccc(-c4nc(-c5ccccc5)nc(N5CNc6ccccc65)n4)cn3)cc2C(C)(C)C1(C)C.[Ir]
• InChI: InChI=1S/C36H35N6.Ir/c1-34(2)26-18-16-24(20-27(26)35(3,4)36(34,5)6)28-19-17-25(21-37-28)32-39-31(23-12-8-7-9-13-23)40-33(41-32)42-22-38-29-14-10-11-15-30(29)42;/h7-15,17-21,38H,22H2,1-6H3;/q-1
• InChIKey: GPYGTIDCUGKERJ-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 66.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.94
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	1
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 3-[4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-6-phenyl-1,3,5-triazin-2-yl]-1,2-dihydrobenzimidazole;iridium?

The IUPAC name of 3-[4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-6-phenyl-1,3,5-triazin-2-yl]-1,2-dihydrobenzimidazole;iridium (CID 140826791) is 3-[4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-6-phenyl-1,3,5-triazin-2-yl]-1,2-dihydrobenzimidazole;iridium.

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

The canonical SMILES for 3-[4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-6-phenyl-1,3,5-triazin-2-yl]-1,2-dihydrobenzimidazole;iridium is CC1(C)c2c[c-]c(-c3ccc(-c4nc(-c5ccccc5)nc(N5CNc6ccccc65)n4)cn3)cc2C(C)(C)C1(C)C.[Ir].

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

The InChIKey is GPYGTIDCUGKERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N6.Ir/c1-34(2)26-18-16-24(20-27(26)35(3,4)36(34,5)6)28-19-17-25(21-37-28)32-39-31(23-12-8-7-9-13-23)40-33(41-32)42-22-38-29-14-10-11-15-30(29)42;/h7-15,17-21,38H,22H2,1-6H3;/q-1;.

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

3-[4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-6-phenyl-1,3,5-triazin-2-yl]-1,2-dihydrobenzimidazole;iridium has a molecular weight of 743.94 g/mol, XLogP of 8.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-6-phenyl-1,3,5-triazin-2-yl]-1,2-dihydrobenzimidazole;iridium is sourced from PubChem (CID 140826791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).