8-(2,6-dimethyl-3-pyridinyl)-4,9-dimethyl-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;pyridine-2-carboxylic acid

C30H25IrN4O2- — CID 59358512

IUPAC8-(2,6-dimethyl-3-pyridinyl)-4,9-dimethyl-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;pyridine-2-carboxylic acid
SMILESCc1ccc(-c2c(C)c[c-]c3c2c2cccc(C)c2c2ccnn32)c(C)n1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C24H20N3.C6H5NO2.Ir/c1-14-6-5-7-19-22(14)21-12-13-25-27(21)20-11-8-15(2)23(24(19)20)18-10-9-16(3)26-17(18)4;8-6(9)5-3-1-2-4-7-5;/h5-10,12-13H,1-4H3;1-4H,(H,8,9);/q-1;;
InChIKeyQXZFVUHUDFHTOO-UHFFFAOYSA-N
MW665.77 g/mol
LogP6.51
Rot. Bonds2

About 8-(2,6-dimethyl-3-pyridinyl)-4,9-dimethyl-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;pyridine-2-carboxylic acid

8-(2,6-dimethyl-3-pyridinyl)-4,9-dimethyl-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;pyridine-2-carboxylic acid (PubChem CID 59358512) has the molecular formula C30H25IrN4O2- and a molecular weight of 665.77 g/mol. Its IUPAC name is 8-(2,6-dimethyl-3-pyridinyl)-4,9-dimethyl-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name8-(2,6-dimethyl-3-pyridinyl)-4,9-dimethyl-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;pyridine-2-carboxylic acid
PubChem CID59358512
Molecular FormulaC30H25IrN4O2-
Molecular Weight665.77 g/mol
Exact Mass666.16
IUPAC Name8-(2,6-dimethyl-3-pyridinyl)-4,9-dimethyl-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;pyridine-2-carboxylic acid
SMILESCc1ccc(-c2c(C)c[c-]c3c2c2cccc(C)c2c2ccnn32)c(C)n1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C24H20N3.C6H5NO2.Ir/c1-14-6-5-7-19-22(14)21-12-13-25-27(21)20-11-8-15(2)23(24(19)20)18-10-9-16(3)26-17(18)4;8-6(9)5-3-1-2-4-7-5;/h5-10,12-13H,1-4H3;1-4H,(H,8,9);/q-1;;
InChIKeyQXZFVUHUDFHTOO-UHFFFAOYSA-N
XLogP6.51
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.77
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2,6-dimethyl-3-pyridinyl)-4,9-dimethyl-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;pyridine-2-carboxylic acid?
The IUPAC name of 8-(2,6-dimethyl-3-pyridinyl)-4,9-dimethyl-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;pyridine-2-carboxylic acid (CID 59358512) is 8-(2,6-dimethyl-3-pyridinyl)-4,9-dimethyl-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;pyridine-2-carboxylic acid.
What is the SMILES notation for 8-(2,6-dimethyl-3-pyridinyl)-4,9-dimethyl-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;pyridine-2-carboxylic acid?
The canonical SMILES for 8-(2,6-dimethyl-3-pyridinyl)-4,9-dimethyl-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;pyridine-2-carboxylic acid is Cc1ccc(-c2c(C)c[c-]c3c2c2cccc(C)c2c2ccnn32)c(C)n1.O=C(O)c1ccccn1.[Ir].
What is the InChIKey of 8-(2,6-dimethyl-3-pyridinyl)-4,9-dimethyl-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;pyridine-2-carboxylic acid?
The InChIKey is QXZFVUHUDFHTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N3.C6H5NO2.Ir/c1-14-6-5-7-19-22(14)21-12-13-25-27(21)20-11-8-15(2)23(24(19)20)18-10-9-16(3)26-17(18)4;8-6(9)5-3-1-2-4-7-5;/h5-10,12-13H,1-4H3;1-4H,(H,8,9);/q-1;;.
What are the key properties of 8-(2,6-dimethyl-3-pyridinyl)-4,9-dimethyl-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;pyridine-2-carboxylic acid?
8-(2,6-dimethyl-3-pyridinyl)-4,9-dimethyl-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;pyridine-2-carboxylic acid has a molecular weight of 665.77 g/mol, XLogP of 6.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-dimethyl-3-pyridinyl)-4,9-dimethyl-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;pyridine-2-carboxylic acid is sourced from PubChem (CID 59358512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).