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

C41H37IrN4- — CID 140826744

About 2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4-phenyl-6-(4-phenylphenyl)-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-(4-phenylphenyl)-1,3,5-triazine;iridium (PubChem CID 140826744) has the molecular formula C41H37IrN4- and a molecular weight of 777.99 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-(4-phenylphenyl)-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-(4-phenylphenyl)-1,3,5-triazine;iridium
• PubChem CID: 140826744
• Molecular Formula: C41H37IrN4-
• Molecular Weight: 777.99 g/mol
• Exact Mass: 778.27
• IUPAC Name: 2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;iridium
• SMILES: CC1(C)c2c[c-]c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)cn3)cc2C(C)(C)C1(C)C.[Ir]
• InChI: InChI=1S/C41H37N4.Ir/c1-39(2)33-23-21-31(25-34(33)40(3,4)41(39,5)6)35-24-22-32(26-42-35)38-44-36(29-15-11-8-12-16-29)43-37(45-38)30-19-17-28(18-20-30)27-13-9-7-10-14-27;/h7-20,22-26H,1-6H3;/q-1
• InChIKey: SLIHISUVHZJFPH-UHFFFAOYSA-N
• XLogP: 9.99
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.99
LogP ≤ 5	9.99
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-phenyl-6-(4-phenylphenyl)-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-(4-phenylphenyl)-1,3,5-triazine;iridium (CID 140826744) is 2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4-phenyl-6-(4-phenylphenyl)-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-(4-phenylphenyl)-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-(4-phenylphenyl)-1,3,5-triazine;iridium is CC1(C)c2c[c-]c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)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-(4-phenylphenyl)-1,3,5-triazine;iridium?

The InChIKey is SLIHISUVHZJFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37N4.Ir/c1-39(2)33-23-21-31(25-34(33)40(3,4)41(39,5)6)35-24-22-32(26-42-35)38-44-36(29-15-11-8-12-16-29)43-37(45-38)30-19-17-28(18-20-30)27-13-9-7-10-14-27;/h7-20,22-26H,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-(4-phenylphenyl)-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-(4-phenylphenyl)-1,3,5-triazine;iridium has a molecular weight of 777.99 g/mol, XLogP of 9.99, 5 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-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;iridium is sourced from PubChem (CID 140826744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).