iridium;3-methyl-5-(3H-naphthalen-3-id-2-yl)-4-phenyl-1,2,4-triazole;pyridine-2-carboxylic acid

C25H19IrN4O2- — CID 58426464

IUPACiridium;3-methyl-5-(3H-naphthalen-3-id-2-yl)-4-phenyl-1,2,4-triazole;pyridine-2-carboxylic acid
SMILESCc1nnc(-c2[c-]cc3ccccc3c2)n1-c1ccccc1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C19H14N3.C6H5NO2.Ir/c1-14-20-21-19(22(14)18-9-3-2-4-10-18)17-12-11-15-7-5-6-8-16(15)13-17;8-6(9)5-3-1-2-4-7-5;/h2-11,13H,1H3;1-4H,(H,8,9);/q-1;;
InChIKeyIJSFNVGSUQKSKX-UHFFFAOYSA-N
MW599.67 g/mol
LogP4.97
Rot. Bonds3

About iridium;3-methyl-5-(3H-naphthalen-3-id-2-yl)-4-phenyl-1,2,4-triazole;pyridine-2-carboxylic acid

iridium;3-methyl-5-(3H-naphthalen-3-id-2-yl)-4-phenyl-1,2,4-triazole;pyridine-2-carboxylic acid (PubChem CID 58426464) has the molecular formula C25H19IrN4O2- and a molecular weight of 599.67 g/mol. Its IUPAC name is iridium;3-methyl-5-(3H-naphthalen-3-id-2-yl)-4-phenyl-1,2,4-triazole;pyridine-2-carboxylic acid.

Molecular Properties

Compound Nameiridium;3-methyl-5-(3H-naphthalen-3-id-2-yl)-4-phenyl-1,2,4-triazole;pyridine-2-carboxylic acid
PubChem CID58426464
Molecular FormulaC25H19IrN4O2-
Molecular Weight599.67 g/mol
Exact Mass600.11
IUPAC Nameiridium;3-methyl-5-(3H-naphthalen-3-id-2-yl)-4-phenyl-1,2,4-triazole;pyridine-2-carboxylic acid
SMILESCc1nnc(-c2[c-]cc3ccccc3c2)n1-c1ccccc1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C19H14N3.C6H5NO2.Ir/c1-14-20-21-19(22(14)18-9-3-2-4-10-18)17-12-11-15-7-5-6-8-16(15)13-17;8-6(9)5-3-1-2-4-7-5;/h2-11,13H,1H3;1-4H,(H,8,9);/q-1;;
InChIKeyIJSFNVGSUQKSKX-UHFFFAOYSA-N
XLogP4.97
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.67
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 iridium;3-methyl-5-(3H-naphthalen-3-id-2-yl)-4-phenyl-1,2,4-triazole;pyridine-2-carboxylic acid?
The IUPAC name of iridium;3-methyl-5-(3H-naphthalen-3-id-2-yl)-4-phenyl-1,2,4-triazole;pyridine-2-carboxylic acid (CID 58426464) is iridium;3-methyl-5-(3H-naphthalen-3-id-2-yl)-4-phenyl-1,2,4-triazole;pyridine-2-carboxylic acid.
What is the SMILES notation for iridium;3-methyl-5-(3H-naphthalen-3-id-2-yl)-4-phenyl-1,2,4-triazole;pyridine-2-carboxylic acid?
The canonical SMILES for iridium;3-methyl-5-(3H-naphthalen-3-id-2-yl)-4-phenyl-1,2,4-triazole;pyridine-2-carboxylic acid is Cc1nnc(-c2[c-]cc3ccccc3c2)n1-c1ccccc1.O=C(O)c1ccccn1.[Ir].
What is the InChIKey of iridium;3-methyl-5-(3H-naphthalen-3-id-2-yl)-4-phenyl-1,2,4-triazole;pyridine-2-carboxylic acid?
The InChIKey is IJSFNVGSUQKSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N3.C6H5NO2.Ir/c1-14-20-21-19(22(14)18-9-3-2-4-10-18)17-12-11-15-7-5-6-8-16(15)13-17;8-6(9)5-3-1-2-4-7-5;/h2-11,13H,1H3;1-4H,(H,8,9);/q-1;;.
What are the key properties of iridium;3-methyl-5-(3H-naphthalen-3-id-2-yl)-4-phenyl-1,2,4-triazole;pyridine-2-carboxylic acid?
iridium;3-methyl-5-(3H-naphthalen-3-id-2-yl)-4-phenyl-1,2,4-triazole;pyridine-2-carboxylic acid has a molecular weight of 599.67 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;3-methyl-5-(3H-naphthalen-3-id-2-yl)-4-phenyl-1,2,4-triazole;pyridine-2-carboxylic acid is sourced from PubChem (CID 58426464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).