3,5-bis(pyrazol-1-ylmethyl)-4H-pyridin-4-ide;iridium(3+);3-(pyrazol-1-ylmethyl)-5-(2H-pyrrol-2-id-1-ylmethyl)-4H-pyridin-4-ide

C27H24IrN9 — CID 59685717

About 3,5-bis(pyrazol-1-ylmethyl)-4H-pyridin-4-ide;iridium(3+);3-(pyrazol-1-ylmethyl)-5-(2H-pyrrol-2-id-1-ylmethyl)-4H-pyridin-4-ide

3,5-bis(pyrazol-1-ylmethyl)-4H-pyridin-4-ide;iridium(3+);3-(pyrazol-1-ylmethyl)-5-(2H-pyrrol-2-id-1-ylmethyl)-4H-pyridin-4-ide (PubChem CID 59685717) has the molecular formula C27H24IrN9 and a molecular weight of 666.77 g/mol. Its IUPAC name is 3,5-bis(pyrazol-1-ylmethyl)-4H-pyridin-4-ide;iridium(3+);3-(pyrazol-1-ylmethyl)-5-(2H-pyrrol-2-id-1-ylmethyl)-4H-pyridin-4-ide.

Molecular Properties

• Compound Name: 3,5-bis(pyrazol-1-ylmethyl)-4H-pyridin-4-ide;iridium(3+);3-(pyrazol-1-ylmethyl)-5-(2H-pyrrol-2-id-1-ylmethyl)-4H-pyridin-4-ide
• PubChem CID: 59685717
• Molecular Formula: C27H24IrN9
• Molecular Weight: 666.77 g/mol
• Exact Mass: 667.18
• IUPAC Name: 3,5-bis(pyrazol-1-ylmethyl)-4H-pyridin-4-ide;iridium(3+);3-(pyrazol-1-ylmethyl)-5-(2H-pyrrol-2-id-1-ylmethyl)-4H-pyridin-4-ide
• SMILES: [Ir+3].[c-]1c(Cn2[c-]ccc2)cncc1Cn1cccn1.[c-]1c(Cn2cccn2)cncc1Cn1cccn1
• InChI: InChI=1S/C14H12N4.C13H12N5.Ir/c1-2-6-17(5-1)11-13-8-14(10-15-9-13)12-18-7-3-4-16-18;1-3-15-17(5-1)10-12-7-13(9-14-8-12)11-18-6-2-4-16-18;/h1-5,7,9-10H,11-12H2;1-6,8-9H,10-11H2;/q-2;-1;+3
• InChIKey: RDFGWFHLSAVCCB-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 84.17 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.77
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(pyrazol-1-ylmethyl)-4H-pyridin-4-ide;iridium(3+);3-(pyrazol-1-ylmethyl)-5-(2H-pyrrol-2-id-1-ylmethyl)-4H-pyridin-4-ide?

The IUPAC name of 3,5-bis(pyrazol-1-ylmethyl)-4H-pyridin-4-ide;iridium(3+);3-(pyrazol-1-ylmethyl)-5-(2H-pyrrol-2-id-1-ylmethyl)-4H-pyridin-4-ide (CID 59685717) is 3,5-bis(pyrazol-1-ylmethyl)-4H-pyridin-4-ide;iridium(3+);3-(pyrazol-1-ylmethyl)-5-(2H-pyrrol-2-id-1-ylmethyl)-4H-pyridin-4-ide.

What is the SMILES notation for 3,5-bis(pyrazol-1-ylmethyl)-4H-pyridin-4-ide;iridium(3+);3-(pyrazol-1-ylmethyl)-5-(2H-pyrrol-2-id-1-ylmethyl)-4H-pyridin-4-ide?

The canonical SMILES for 3,5-bis(pyrazol-1-ylmethyl)-4H-pyridin-4-ide;iridium(3+);3-(pyrazol-1-ylmethyl)-5-(2H-pyrrol-2-id-1-ylmethyl)-4H-pyridin-4-ide is [Ir+3].[c-]1c(Cn2[c-]ccc2)cncc1Cn1cccn1.[c-]1c(Cn2cccn2)cncc1Cn1cccn1.

What is the InChIKey of 3,5-bis(pyrazol-1-ylmethyl)-4H-pyridin-4-ide;iridium(3+);3-(pyrazol-1-ylmethyl)-5-(2H-pyrrol-2-id-1-ylmethyl)-4H-pyridin-4-ide?

The InChIKey is RDFGWFHLSAVCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4.C13H12N5.Ir/c1-2-6-17(5-1)11-13-8-14(10-15-9-13)12-18-7-3-4-16-18;1-3-15-17(5-1)10-12-7-13(9-14-8-12)11-18-6-2-4-16-18;/h1-5,7,9-10H,11-12H2;1-6,8-9H,10-11H2;/q-2;-1;+3.

What are the key properties of 3,5-bis(pyrazol-1-ylmethyl)-4H-pyridin-4-ide;iridium(3+);3-(pyrazol-1-ylmethyl)-5-(2H-pyrrol-2-id-1-ylmethyl)-4H-pyridin-4-ide?

3,5-bis(pyrazol-1-ylmethyl)-4H-pyridin-4-ide;iridium(3+);3-(pyrazol-1-ylmethyl)-5-(2H-pyrrol-2-id-1-ylmethyl)-4H-pyridin-4-ide has a molecular weight of 666.77 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-bis(pyrazol-1-ylmethyl)-4H-pyridin-4-ide;iridium(3+);3-(pyrazol-1-ylmethyl)-5-(2H-pyrrol-2-id-1-ylmethyl)-4H-pyridin-4-ide is sourced from PubChem (CID 59685717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).