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

C34H32IrN5- — CID 140826708

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

2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4-phenyl-6-pyridin-4-yl-1,3,5-triazine;iridium (PubChem CID 140826708) has the molecular formula C34H32IrN5- and a molecular weight of 702.88 g/mol. Its IUPAC name is 2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4-phenyl-6-pyridin-4-yl-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-phenyl-6-pyridin-4-yl-1,3,5-triazine;iridium
• PubChem CID: 140826708
• Molecular Formula: C34H32IrN5-
• Molecular Weight: 702.88 g/mol
• Exact Mass: 703.23
• IUPAC Name: 2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4-phenyl-6-pyridin-4-yl-1,3,5-triazine;iridium
• SMILES: CC1(C)c2c[c-]c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccncc5)n4)cn3)cc2C(C)(C)C1(C)C.[Ir]
• InChI: InChI=1S/C34H32N5.Ir/c1-32(2)26-14-12-24(20-27(26)33(3,4)34(32,5)6)28-15-13-25(21-36-28)31-38-29(22-10-8-7-9-11-22)37-30(39-31)23-16-18-35-19-17-23;/h7-11,13-21H,1-6H3;/q-1
• InChIKey: WLNWCLLNDRXGBB-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.88
LogP ≤ 5	7.72
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 2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4-phenyl-6-pyridin-4-yl-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-phenyl-6-pyridin-4-yl-1,3,5-triazine;iridium (CID 140826708) is 2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4-phenyl-6-pyridin-4-yl-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-phenyl-6-pyridin-4-yl-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-phenyl-6-pyridin-4-yl-1,3,5-triazine;iridium is CC1(C)c2c[c-]c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccncc5)n4)cn3)cc2C(C)(C)C1(C)C.[Ir].

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

The InChIKey is WLNWCLLNDRXGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N5.Ir/c1-32(2)26-14-12-24(20-27(26)33(3,4)34(32,5)6)28-15-13-25(21-36-28)31-38-29(22-10-8-7-9-11-22)37-30(39-31)23-16-18-35-19-17-23;/h7-11,13-21H,1-6H3;/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-phenyl-6-pyridin-4-yl-1,3,5-triazine;iridium?

2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4-phenyl-6-pyridin-4-yl-1,3,5-triazine;iridium has a molecular weight of 702.88 g/mol, XLogP of 7.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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-phenyl-6-pyridin-4-yl-1,3,5-triazine;iridium is sourced from PubChem (CID 140826708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).