2,6-bis(2-pyridin-2-ylpropan-2-yl)pyridine;1-(2,4-difluoro-5-pyrazol-1-ylbenzene-6-id-1-yl)pyrazole;iridium

C33H30F2IrN7- — CID 58831068

About 2,6-bis(2-pyridin-2-ylpropan-2-yl)pyridine;1-(2,4-difluoro-5-pyrazol-1-ylbenzene-6-id-1-yl)pyrazole;iridium

2,6-bis(2-pyridin-2-ylpropan-2-yl)pyridine;1-(2,4-difluoro-5-pyrazol-1-ylbenzene-6-id-1-yl)pyrazole;iridium (PubChem CID 58831068) has the molecular formula C33H30F2IrN7- and a molecular weight of 754.87 g/mol. Its IUPAC name is 2,6-bis(2-pyridin-2-ylpropan-2-yl)pyridine;1-(2,4-difluoro-5-pyrazol-1-ylbenzene-6-id-1-yl)pyrazole;iridium.

Molecular Properties

• Compound Name: 2,6-bis(2-pyridin-2-ylpropan-2-yl)pyridine;1-(2,4-difluoro-5-pyrazol-1-ylbenzene-6-id-1-yl)pyrazole;iridium
• PubChem CID: 58831068
• Molecular Formula: C33H30F2IrN7-
• Molecular Weight: 754.87 g/mol
• Exact Mass: 755.22
• IUPAC Name: 2,6-bis(2-pyridin-2-ylpropan-2-yl)pyridine;1-(2,4-difluoro-5-pyrazol-1-ylbenzene-6-id-1-yl)pyrazole;iridium
• SMILES: CC(C)(c1ccccn1)c1cccc(C(C)(C)c2ccccn2)n1.Fc1cc(F)c(-n2cccn2)[c-]c1-n1cccn1.[Ir]
• InChI: InChI=1S/C21H23N3.C12H7F2N4.Ir/c1-20(2,16-10-5-7-14-22-16)18-12-9-13-19(24-18)21(3,4)17-11-6-8-15-23-17;13-9-7-10(14)12(18-6-2-4-16-18)8-11(9)17-5-1-3-15-17;/h5-15H,1-4H3;1-7H;/q;-1
• InChIKey: BMFIALOSGGHLDB-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 74.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.87
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(2-pyridin-2-ylpropan-2-yl)pyridine;1-(2,4-difluoro-5-pyrazol-1-ylbenzene-6-id-1-yl)pyrazole;iridium?

The IUPAC name of 2,6-bis(2-pyridin-2-ylpropan-2-yl)pyridine;1-(2,4-difluoro-5-pyrazol-1-ylbenzene-6-id-1-yl)pyrazole;iridium (CID 58831068) is 2,6-bis(2-pyridin-2-ylpropan-2-yl)pyridine;1-(2,4-difluoro-5-pyrazol-1-ylbenzene-6-id-1-yl)pyrazole;iridium.

What is the SMILES notation for 2,6-bis(2-pyridin-2-ylpropan-2-yl)pyridine;1-(2,4-difluoro-5-pyrazol-1-ylbenzene-6-id-1-yl)pyrazole;iridium?

The canonical SMILES for 2,6-bis(2-pyridin-2-ylpropan-2-yl)pyridine;1-(2,4-difluoro-5-pyrazol-1-ylbenzene-6-id-1-yl)pyrazole;iridium is CC(C)(c1ccccn1)c1cccc(C(C)(C)c2ccccn2)n1.Fc1cc(F)c(-n2cccn2)[c-]c1-n1cccn1.[Ir].

What is the InChIKey of 2,6-bis(2-pyridin-2-ylpropan-2-yl)pyridine;1-(2,4-difluoro-5-pyrazol-1-ylbenzene-6-id-1-yl)pyrazole;iridium?

The InChIKey is BMFIALOSGGHLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3.C12H7F2N4.Ir/c1-20(2,16-10-5-7-14-22-16)18-12-9-13-19(24-18)21(3,4)17-11-6-8-15-23-17;13-9-7-10(14)12(18-6-2-4-16-18)8-11(9)17-5-1-3-15-17;/h5-15H,1-4H3;1-7H;/q;-1;.

What are the key properties of 2,6-bis(2-pyridin-2-ylpropan-2-yl)pyridine;1-(2,4-difluoro-5-pyrazol-1-ylbenzene-6-id-1-yl)pyrazole;iridium?

2,6-bis(2-pyridin-2-ylpropan-2-yl)pyridine;1-(2,4-difluoro-5-pyrazol-1-ylbenzene-6-id-1-yl)pyrazole;iridium has a molecular weight of 754.87 g/mol, XLogP of 6.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis(2-pyridin-2-ylpropan-2-yl)pyridine;1-(2,4-difluoro-5-pyrazol-1-ylbenzene-6-id-1-yl)pyrazole;iridium is sourced from PubChem (CID 58831068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).