2,6-bis(3-methylpyrazol-1-yl)pyridine;iridium;2-phenylpyridine;cyanide

C25H21IrN7-2 — CID 58965525

IUPAC2,6-bis(3-methylpyrazol-1-yl)pyridine;iridium;2-phenylpyridine;cyanide
SMILESCc1ccn(-c2cccc(-n3ccc(C)n3)n2)n1.[C-]#N.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C13H13N5.C11H8N.CN.Ir/c1-10-6-8-17(15-10)12-4-3-5-13(14-12)18-9-7-11(2)16-18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2;/h3-9H,1-2H3;1-6,8-9H;;/q;2*-1;
InChIKeyOOAGYBISLGWLJJ-UHFFFAOYSA-N
MW611.71 g/mol
LogP4.71
Rot. Bonds3

About 2,6-bis(3-methylpyrazol-1-yl)pyridine;iridium;2-phenylpyridine;cyanide

2,6-bis(3-methylpyrazol-1-yl)pyridine;iridium;2-phenylpyridine;cyanide (PubChem CID 58965525) has the molecular formula C25H21IrN7-2 and a molecular weight of 611.71 g/mol. Its IUPAC name is 2,6-bis(3-methylpyrazol-1-yl)pyridine;iridium;2-phenylpyridine;cyanide.

Molecular Properties

Compound Name2,6-bis(3-methylpyrazol-1-yl)pyridine;iridium;2-phenylpyridine;cyanide
PubChem CID58965525
Molecular FormulaC25H21IrN7-2
Molecular Weight611.71 g/mol
Exact Mass612.15
IUPAC Name2,6-bis(3-methylpyrazol-1-yl)pyridine;iridium;2-phenylpyridine;cyanide
SMILESCc1ccn(-c2cccc(-n3ccc(C)n3)n2)n1.[C-]#N.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C13H13N5.C11H8N.CN.Ir/c1-10-6-8-17(15-10)12-4-3-5-13(14-12)18-9-7-11(2)16-18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2;/h3-9H,1-2H3;1-6,8-9H;;/q;2*-1;
InChIKeyOOAGYBISLGWLJJ-UHFFFAOYSA-N
XLogP4.71
TPSA85.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.71
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(3-methylpyrazol-1-yl)pyridine;iridium;2-phenylpyridine;cyanide?
The IUPAC name of 2,6-bis(3-methylpyrazol-1-yl)pyridine;iridium;2-phenylpyridine;cyanide (CID 58965525) is 2,6-bis(3-methylpyrazol-1-yl)pyridine;iridium;2-phenylpyridine;cyanide.
What is the SMILES notation for 2,6-bis(3-methylpyrazol-1-yl)pyridine;iridium;2-phenylpyridine;cyanide?
The canonical SMILES for 2,6-bis(3-methylpyrazol-1-yl)pyridine;iridium;2-phenylpyridine;cyanide is Cc1ccn(-c2cccc(-n3ccc(C)n3)n2)n1.[C-]#N.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 2,6-bis(3-methylpyrazol-1-yl)pyridine;iridium;2-phenylpyridine;cyanide?
The InChIKey is OOAGYBISLGWLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5.C11H8N.CN.Ir/c1-10-6-8-17(15-10)12-4-3-5-13(14-12)18-9-7-11(2)16-18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2;/h3-9H,1-2H3;1-6,8-9H;;/q;2*-1;.
What are the key properties of 2,6-bis(3-methylpyrazol-1-yl)pyridine;iridium;2-phenylpyridine;cyanide?
2,6-bis(3-methylpyrazol-1-yl)pyridine;iridium;2-phenylpyridine;cyanide has a molecular weight of 611.71 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(3-methylpyrazol-1-yl)pyridine;iridium;2-phenylpyridine;cyanide is sourced from PubChem (CID 58965525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).