iridium;2-phenyl-3-(2,4,6-trimethylphenyl)-3H-pyrrole;pyridine-2-carboxylic acid

C25H23IrN2O2- — CID 162460303

IUPACiridium;2-phenyl-3-(2,4,6-trimethylphenyl)-3H-pyrrole;pyridine-2-carboxylic acid
SMILESCc1cc(C)c(C2C=CN=C2c2[c-]cccc2)c(C)c1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C19H18N.C6H5NO2.Ir/c1-13-11-14(2)18(15(3)12-13)17-9-10-20-19(17)16-7-5-4-6-8-16;8-6(9)5-3-1-2-4-7-5;/h4-7,9-12,17H,1-3H3;1-4H,(H,8,9);/q-1;;
InChIKeyQBNZWTNYZJFCOG-UHFFFAOYSA-N
MW575.69 g/mol
LogP5.29
Rot. Bonds3

About iridium;2-phenyl-3-(2,4,6-trimethylphenyl)-3H-pyrrole;pyridine-2-carboxylic acid

iridium;2-phenyl-3-(2,4,6-trimethylphenyl)-3H-pyrrole;pyridine-2-carboxylic acid (PubChem CID 162460303) has the molecular formula C25H23IrN2O2- and a molecular weight of 575.69 g/mol. Its IUPAC name is iridium;2-phenyl-3-(2,4,6-trimethylphenyl)-3H-pyrrole;pyridine-2-carboxylic acid.

Molecular Properties

Compound Nameiridium;2-phenyl-3-(2,4,6-trimethylphenyl)-3H-pyrrole;pyridine-2-carboxylic acid
PubChem CID162460303
Molecular FormulaC25H23IrN2O2-
Molecular Weight575.69 g/mol
Exact Mass576.14
IUPAC Nameiridium;2-phenyl-3-(2,4,6-trimethylphenyl)-3H-pyrrole;pyridine-2-carboxylic acid
SMILESCc1cc(C)c(C2C=CN=C2c2[c-]cccc2)c(C)c1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C19H18N.C6H5NO2.Ir/c1-13-11-14(2)18(15(3)12-13)17-9-10-20-19(17)16-7-5-4-6-8-16;8-6(9)5-3-1-2-4-7-5;/h4-7,9-12,17H,1-3H3;1-4H,(H,8,9);/q-1;;
InChIKeyQBNZWTNYZJFCOG-UHFFFAOYSA-N
XLogP5.29
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.69
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 175246691
CID 175246691

Frequently Asked Questions

What is the IUPAC name of iridium;2-phenyl-3-(2,4,6-trimethylphenyl)-3H-pyrrole;pyridine-2-carboxylic acid?
The IUPAC name of iridium;2-phenyl-3-(2,4,6-trimethylphenyl)-3H-pyrrole;pyridine-2-carboxylic acid (CID 162460303) is iridium;2-phenyl-3-(2,4,6-trimethylphenyl)-3H-pyrrole;pyridine-2-carboxylic acid.
What is the SMILES notation for iridium;2-phenyl-3-(2,4,6-trimethylphenyl)-3H-pyrrole;pyridine-2-carboxylic acid?
The canonical SMILES for iridium;2-phenyl-3-(2,4,6-trimethylphenyl)-3H-pyrrole;pyridine-2-carboxylic acid is Cc1cc(C)c(C2C=CN=C2c2[c-]cccc2)c(C)c1.O=C(O)c1ccccn1.[Ir].
What is the InChIKey of iridium;2-phenyl-3-(2,4,6-trimethylphenyl)-3H-pyrrole;pyridine-2-carboxylic acid?
The InChIKey is QBNZWTNYZJFCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N.C6H5NO2.Ir/c1-13-11-14(2)18(15(3)12-13)17-9-10-20-19(17)16-7-5-4-6-8-16;8-6(9)5-3-1-2-4-7-5;/h4-7,9-12,17H,1-3H3;1-4H,(H,8,9);/q-1;;.
What are the key properties of iridium;2-phenyl-3-(2,4,6-trimethylphenyl)-3H-pyrrole;pyridine-2-carboxylic acid?
iridium;2-phenyl-3-(2,4,6-trimethylphenyl)-3H-pyrrole;pyridine-2-carboxylic acid has a molecular weight of 575.69 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-phenyl-3-(2,4,6-trimethylphenyl)-3H-pyrrole;pyridine-2-carboxylic acid is sourced from PubChem (CID 162460303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).