2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4,6-bis(4-propan-2-ylphenyl)-1,3,5-triazine;iridium

C41H45IrN4- — CID 140826696

About 2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4,6-bis(4-propan-2-ylphenyl)-1,3,5-triazine;iridium

2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4,6-bis(4-propan-2-ylphenyl)-1,3,5-triazine;iridium (PubChem CID 140826696) has the molecular formula C41H45IrN4- and a molecular weight of 786.06 g/mol. Its IUPAC name is 2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4,6-bis(4-propan-2-ylphenyl)-1,3,5-triazine;iridium.

Molecular Properties

• Compound Name: 2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4,6-bis(4-propan-2-ylphenyl)-1,3,5-triazine;iridium
• PubChem CID: 140826696
• Molecular Formula: C41H45IrN4-
• Molecular Weight: 786.06 g/mol
• Exact Mass: 786.33
• IUPAC Name: 2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4,6-bis(4-propan-2-ylphenyl)-1,3,5-triazine;iridium
• SMILES: CC(C)c1ccc(-c2nc(-c3ccc(C(C)C)cc3)nc(-c3ccc(-c4[c-]cc5c(c4)C(C)(C)C(C)(C)C5(C)C)nc3)n2)cc1.[Ir]
• InChI: InChI=1S/C41H45N4.Ir/c1-25(2)27-11-15-29(16-12-27)36-43-37(30-17-13-28(14-18-30)26(3)4)45-38(44-36)32-20-22-35(42-24-32)31-19-21-33-34(23-31)40(7,8)41(9,10)39(33,5)6;/h11-18,20-26H,1-10H3;/q-1
• InChIKey: MYYUDMUPSQRQGZ-UHFFFAOYSA-N
• XLogP: 10.57
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.06
LogP ≤ 5	10.57
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 2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4,6-bis(4-propan-2-ylphenyl)-1,3,5-triazine;iridium?

The IUPAC name of 2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4,6-bis(4-propan-2-ylphenyl)-1,3,5-triazine;iridium (CID 140826696) is 2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4,6-bis(4-propan-2-ylphenyl)-1,3,5-triazine;iridium.

What is the SMILES notation for 2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4,6-bis(4-propan-2-ylphenyl)-1,3,5-triazine;iridium?

The canonical SMILES for 2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4,6-bis(4-propan-2-ylphenyl)-1,3,5-triazine;iridium is CC(C)c1ccc(-c2nc(-c3ccc(C(C)C)cc3)nc(-c3ccc(-c4[c-]cc5c(c4)C(C)(C)C(C)(C)C5(C)C)nc3)n2)cc1.[Ir].

What is the InChIKey of 2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4,6-bis(4-propan-2-ylphenyl)-1,3,5-triazine;iridium?

The InChIKey is MYYUDMUPSQRQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N4.Ir/c1-25(2)27-11-15-29(16-12-27)36-43-37(30-17-13-28(14-18-30)26(3)4)45-38(44-36)32-20-22-35(42-24-32)31-19-21-33-34(23-31)40(7,8)41(9,10)39(33,5)6;/h11-18,20-26H,1-10H3;/q-1;.

What are the key properties of 2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4,6-bis(4-propan-2-ylphenyl)-1,3,5-triazine;iridium?

2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4,6-bis(4-propan-2-ylphenyl)-1,3,5-triazine;iridium has a molecular weight of 786.06 g/mol, XLogP of 10.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4,6-bis(4-propan-2-ylphenyl)-1,3,5-triazine;iridium is sourced from PubChem (CID 140826696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).