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

C51H55IrN4O- — CID 140826374

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

1-[5-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]ethanone;iridium (PubChem CID 140826374) has the molecular formula C51H55IrN4O- and a molecular weight of 932.24 g/mol. Its IUPAC name is 1-[5-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]ethanone;iridium.

Molecular Properties

• Compound Name: 1-[5-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]ethanone;iridium
• PubChem CID: 140826374
• Molecular Formula: C51H55IrN4O-
• Molecular Weight: 932.24 g/mol
• Exact Mass: 932.40
• IUPAC Name: 1-[5-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]ethanone;iridium
• SMILES: CC(=O)c1cc(-c2ccc(-c3nc(-c4ccc(C(C)(C)C)cc4)nc(-c4ccc(C(C)(C)C)cc4)n3)cc2)cnc1-c1[c-]cc2c(c1)C(C)(C)C(C)(C)C2(C)C.[Ir]
• InChI: InChI=1S/C51H55N4O.Ir/c1-31(56)40-28-37(30-52-43(40)36-22-27-41-42(29-36)50(10,11)51(12,13)49(41,8)9)32-14-16-33(17-15-32)44-53-45(34-18-23-38(24-19-34)47(2,3)4)55-46(54-44)35-20-25-39(26-21-35)48(5,6)7;/h14-21,23-30H,1-13H3;/q-1
• InChIKey: QJWJTZFUNAWKAF-UHFFFAOYSA-N
• XLogP: 12.79
• TPSA: 68.63 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.24
LogP ≤ 5	12.79
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 1-[5-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]ethanone;iridium?

The IUPAC name of 1-[5-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]ethanone;iridium (CID 140826374) is 1-[5-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]ethanone;iridium.

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

The canonical SMILES for 1-[5-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]ethanone;iridium is CC(=O)c1cc(-c2ccc(-c3nc(-c4ccc(C(C)(C)C)cc4)nc(-c4ccc(C(C)(C)C)cc4)n3)cc2)cnc1-c1[c-]cc2c(c1)C(C)(C)C(C)(C)C2(C)C.[Ir].

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

The InChIKey is QJWJTZFUNAWKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H55N4O.Ir/c1-31(56)40-28-37(30-52-43(40)36-22-27-41-42(29-36)50(10,11)51(12,13)49(41,8)9)32-14-16-33(17-15-32)44-53-45(34-18-23-38(24-19-34)47(2,3)4)55-46(54-44)35-20-25-39(26-21-35)48(5,6)7;/h14-21,23-30H,1-13H3;/q-1;.

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

1-[5-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]ethanone;iridium has a molecular weight of 932.24 g/mol, XLogP of 12.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]ethanone;iridium is sourced from PubChem (CID 140826374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).