iridium;bis(6-phenylbenzo[k]phenanthridine);pyridine-2-carboxylic acid

C52H33IrN3O2-2 — CID 140622637

IUPACiridium;bis(6-phenylbenzo[k]phenanthridine);pyridine-2-carboxylic acid
SMILESO=C(O)c1ccccn1.[Ir].[c-]1ccccc1-c1nc2ccccc2c2c1ccc1ccccc12.[c-]1ccccc1-c1nc2ccccc2c2c1ccc1ccccc12
InChIInChI=1S/2C23H14N.C6H5NO2.Ir/c2*1-2-9-17(10-3-1)23-20-15-14-16-8-4-5-11-18(16)22(20)19-12-6-7-13-21(19)24-23;8-6(9)5-3-1-2-4-7-5;/h2*1-9,11-15H;1-4H,(H,8,9);/q2*-1;;
InChIKeyVAHYFGUUTJNTKZ-UHFFFAOYSA-N
MW924.07 g/mol
LogP12.79
Rot. Bonds3

About iridium;bis(6-phenylbenzo[k]phenanthridine);pyridine-2-carboxylic acid

iridium;bis(6-phenylbenzo[k]phenanthridine);pyridine-2-carboxylic acid (PubChem CID 140622637) has the molecular formula C52H33IrN3O2-2 and a molecular weight of 924.07 g/mol. Its IUPAC name is iridium;bis(6-phenylbenzo[k]phenanthridine);pyridine-2-carboxylic acid.

Molecular Properties

Compound Nameiridium;bis(6-phenylbenzo[k]phenanthridine);pyridine-2-carboxylic acid
PubChem CID140622637
Molecular FormulaC52H33IrN3O2-2
Molecular Weight924.07 g/mol
Exact Mass924.22
IUPAC Nameiridium;bis(6-phenylbenzo[k]phenanthridine);pyridine-2-carboxylic acid
SMILESO=C(O)c1ccccn1.[Ir].[c-]1ccccc1-c1nc2ccccc2c2c1ccc1ccccc12.[c-]1ccccc1-c1nc2ccccc2c2c1ccc1ccccc12
InChIInChI=1S/2C23H14N.C6H5NO2.Ir/c2*1-2-9-17(10-3-1)23-20-15-14-16-8-4-5-11-18(16)22(20)19-12-6-7-13-21(19)24-23;8-6(9)5-3-1-2-4-7-5;/h2*1-9,11-15H;1-4H,(H,8,9);/q2*-1;;
InChIKeyVAHYFGUUTJNTKZ-UHFFFAOYSA-N
XLogP12.79
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.07
LogP ≤ 512.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 iridium;bis(6-phenylbenzo[k]phenanthridine);pyridine-2-carboxylic acid?
The IUPAC name of iridium;bis(6-phenylbenzo[k]phenanthridine);pyridine-2-carboxylic acid (CID 140622637) is iridium;bis(6-phenylbenzo[k]phenanthridine);pyridine-2-carboxylic acid.
What is the SMILES notation for iridium;bis(6-phenylbenzo[k]phenanthridine);pyridine-2-carboxylic acid?
The canonical SMILES for iridium;bis(6-phenylbenzo[k]phenanthridine);pyridine-2-carboxylic acid is O=C(O)c1ccccn1.[Ir].[c-]1ccccc1-c1nc2ccccc2c2c1ccc1ccccc12.[c-]1ccccc1-c1nc2ccccc2c2c1ccc1ccccc12.
What is the InChIKey of iridium;bis(6-phenylbenzo[k]phenanthridine);pyridine-2-carboxylic acid?
The InChIKey is VAHYFGUUTJNTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H14N.C6H5NO2.Ir/c2*1-2-9-17(10-3-1)23-20-15-14-16-8-4-5-11-18(16)22(20)19-12-6-7-13-21(19)24-23;8-6(9)5-3-1-2-4-7-5;/h2*1-9,11-15H;1-4H,(H,8,9);/q2*-1;;.
What are the key properties of iridium;bis(6-phenylbenzo[k]phenanthridine);pyridine-2-carboxylic acid?
iridium;bis(6-phenylbenzo[k]phenanthridine);pyridine-2-carboxylic acid has a molecular weight of 924.07 g/mol, XLogP of 12.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;bis(6-phenylbenzo[k]phenanthridine);pyridine-2-carboxylic acid is sourced from PubChem (CID 140622637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).