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

C23H23F2IrN4- — CID 140826368

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

2,4-difluoro-6-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazine;iridium (PubChem CID 140826368) has the molecular formula C23H23F2IrN4- and a molecular weight of 585.68 g/mol. Its IUPAC name is 2,4-difluoro-6-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazine;iridium.

Molecular Properties

• Compound Name: 2,4-difluoro-6-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazine;iridium
• PubChem CID: 140826368
• Molecular Formula: C23H23F2IrN4-
• Molecular Weight: 585.68 g/mol
• Exact Mass: 586.15
• IUPAC Name: 2,4-difluoro-6-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazine;iridium
• SMILES: CC1(C)c2c[c-]c(-c3ccc(-c4nc(F)nc(F)n4)cn3)cc2C(C)(C)C1(C)C.[Ir]
• InChI: InChI=1S/C23H23F2N4.Ir/c1-21(2)15-9-7-13(11-16(15)22(3,4)23(21,5)6)17-10-8-14(12-26-17)18-27-19(24)29-20(25)28-18;/h8-12H,1-6H3;/q-1
• InChIKey: LJIAKFSFRKKXBZ-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.68
LogP ≤ 5	5.27
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 2,4-difluoro-6-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazine;iridium?

The IUPAC name of 2,4-difluoro-6-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazine;iridium (CID 140826368) is 2,4-difluoro-6-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazine;iridium.

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

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

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

The InChIKey is LJIAKFSFRKKXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N4.Ir/c1-21(2)15-9-7-13(11-16(15)22(3,4)23(21,5)6)17-10-8-14(12-26-17)18-27-19(24)29-20(25)28-18;/h8-12H,1-6H3;/q-1;.

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

2,4-difluoro-6-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazine;iridium has a molecular weight of 585.68 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-difluoro-6-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazine;iridium is sourced from PubChem (CID 140826368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).