3-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-5-methyl-4-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid

C30H25IrN4O2- — CID 58426469

IUPAC3-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-5-methyl-4-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
SMILESCc1nnc(-c2[c-]cc3c(c2)-c2ccccc2C3(C)C)n1-c1ccccc1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C24H20N3.C6H5NO2.Ir/c1-16-25-26-23(27(16)18-9-5-4-6-10-18)17-13-14-22-20(15-17)19-11-7-8-12-21(19)24(22,2)3;8-6(9)5-3-1-2-4-7-5;/h4-12,14-15H,1-3H3;1-4H,(H,8,9);/q-1;;
InChIKeyFEOXFMXDDARKND-UHFFFAOYSA-N
MW665.77 g/mol
LogP6.13
Rot. Bonds3

About 3-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-5-methyl-4-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid

3-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-5-methyl-4-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid (PubChem CID 58426469) has the molecular formula C30H25IrN4O2- and a molecular weight of 665.77 g/mol. Its IUPAC name is 3-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-5-methyl-4-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-5-methyl-4-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
PubChem CID58426469
Molecular FormulaC30H25IrN4O2-
Molecular Weight665.77 g/mol
Exact Mass666.16
IUPAC Name3-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-5-methyl-4-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
SMILESCc1nnc(-c2[c-]cc3c(c2)-c2ccccc2C3(C)C)n1-c1ccccc1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C24H20N3.C6H5NO2.Ir/c1-16-25-26-23(27(16)18-9-5-4-6-10-18)17-13-14-22-20(15-17)19-11-7-8-12-21(19)24(22,2)3;8-6(9)5-3-1-2-4-7-5;/h4-12,14-15H,1-3H3;1-4H,(H,8,9);/q-1;;
InChIKeyFEOXFMXDDARKND-UHFFFAOYSA-N
XLogP6.13
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.77
LogP ≤ 56.13
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 3-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-5-methyl-4-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid?
The IUPAC name of 3-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-5-methyl-4-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid (CID 58426469) is 3-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-5-methyl-4-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid.
What is the SMILES notation for 3-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-5-methyl-4-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid?
The canonical SMILES for 3-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-5-methyl-4-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid is Cc1nnc(-c2[c-]cc3c(c2)-c2ccccc2C3(C)C)n1-c1ccccc1.O=C(O)c1ccccn1.[Ir].
What is the InChIKey of 3-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-5-methyl-4-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid?
The InChIKey is FEOXFMXDDARKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N3.C6H5NO2.Ir/c1-16-25-26-23(27(16)18-9-5-4-6-10-18)17-13-14-22-20(15-17)19-11-7-8-12-21(19)24(22,2)3;8-6(9)5-3-1-2-4-7-5;/h4-12,14-15H,1-3H3;1-4H,(H,8,9);/q-1;;.
What are the key properties of 3-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-5-methyl-4-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid?
3-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-5-methyl-4-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid has a molecular weight of 665.77 g/mol, XLogP of 6.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-5-methyl-4-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid is sourced from PubChem (CID 58426469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).