bis(9-ethyl-3-quinolin-2-yl-2H-carbazol-2-ide);iridium;pyridine-2-carboxylic acid;hydrate

C52H41IrN5O3-2 — CID 139253814

IUPACbis(9-ethyl-3-quinolin-2-yl-2H-carbazol-2-ide);iridium;pyridine-2-carboxylic acid;hydrate
SMILESCCn1c2c[c-]c(-c3ccc4ccccc4n3)cc2c2ccccc21.CCn1c2c[c-]c(-c3ccc4ccccc4n3)cc2c2ccccc21.O.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/2C23H17N2.C6H5NO2.Ir.H2O/c2*1-2-25-22-10-6-4-8-18(22)19-15-17(12-14-23(19)25)21-13-11-16-7-3-5-9-20(16)24-21;8-6(9)5-3-1-2-4-7-5;;/h2*3-11,13-15H,2H2,1H3;1-4H,(H,8,9);;1H2/q2*-1;;;
InChIKeyNCEFYTRZAXUQGH-UHFFFAOYSA-N
MW976.15 g/mol
LogP11.61
Rot. Bonds5

About bis(9-ethyl-3-quinolin-2-yl-2H-carbazol-2-ide);iridium;pyridine-2-carboxylic acid;hydrate

bis(9-ethyl-3-quinolin-2-yl-2H-carbazol-2-ide);iridium;pyridine-2-carboxylic acid;hydrate (PubChem CID 139253814) has the molecular formula C52H41IrN5O3-2 and a molecular weight of 976.15 g/mol. Its IUPAC name is bis(9-ethyl-3-quinolin-2-yl-2H-carbazol-2-ide);iridium;pyridine-2-carboxylic acid;hydrate.

Molecular Properties

Compound Namebis(9-ethyl-3-quinolin-2-yl-2H-carbazol-2-ide);iridium;pyridine-2-carboxylic acid;hydrate
PubChem CID139253814
Molecular FormulaC52H41IrN5O3-2
Molecular Weight976.15 g/mol
Exact Mass976.28
IUPAC Namebis(9-ethyl-3-quinolin-2-yl-2H-carbazol-2-ide);iridium;pyridine-2-carboxylic acid;hydrate
SMILESCCn1c2c[c-]c(-c3ccc4ccccc4n3)cc2c2ccccc21.CCn1c2c[c-]c(-c3ccc4ccccc4n3)cc2c2ccccc21.O.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/2C23H17N2.C6H5NO2.Ir.H2O/c2*1-2-25-22-10-6-4-8-18(22)19-15-17(12-14-23(19)25)21-13-11-16-7-3-5-9-20(16)24-21;8-6(9)5-3-1-2-4-7-5;;/h2*3-11,13-15H,2H2,1H3;1-4H,(H,8,9);;1H2/q2*-1;;;
InChIKeyNCEFYTRZAXUQGH-UHFFFAOYSA-N
XLogP11.61
TPSA117.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500976.15
LogP ≤ 511.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 bis(9-ethyl-3-quinolin-2-yl-2H-carbazol-2-ide);iridium;pyridine-2-carboxylic acid;hydrate?
The IUPAC name of bis(9-ethyl-3-quinolin-2-yl-2H-carbazol-2-ide);iridium;pyridine-2-carboxylic acid;hydrate (CID 139253814) is bis(9-ethyl-3-quinolin-2-yl-2H-carbazol-2-ide);iridium;pyridine-2-carboxylic acid;hydrate.
What is the SMILES notation for bis(9-ethyl-3-quinolin-2-yl-2H-carbazol-2-ide);iridium;pyridine-2-carboxylic acid;hydrate?
The canonical SMILES for bis(9-ethyl-3-quinolin-2-yl-2H-carbazol-2-ide);iridium;pyridine-2-carboxylic acid;hydrate is CCn1c2c[c-]c(-c3ccc4ccccc4n3)cc2c2ccccc21.CCn1c2c[c-]c(-c3ccc4ccccc4n3)cc2c2ccccc21.O.O=C(O)c1ccccn1.[Ir].
What is the InChIKey of bis(9-ethyl-3-quinolin-2-yl-2H-carbazol-2-ide);iridium;pyridine-2-carboxylic acid;hydrate?
The InChIKey is NCEFYTRZAXUQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H17N2.C6H5NO2.Ir.H2O/c2*1-2-25-22-10-6-4-8-18(22)19-15-17(12-14-23(19)25)21-13-11-16-7-3-5-9-20(16)24-21;8-6(9)5-3-1-2-4-7-5;;/h2*3-11,13-15H,2H2,1H3;1-4H,(H,8,9);;1H2/q2*-1;;;.
What are the key properties of bis(9-ethyl-3-quinolin-2-yl-2H-carbazol-2-ide);iridium;pyridine-2-carboxylic acid;hydrate?
bis(9-ethyl-3-quinolin-2-yl-2H-carbazol-2-ide);iridium;pyridine-2-carboxylic acid;hydrate has a molecular weight of 976.15 g/mol, XLogP of 11.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(9-ethyl-3-quinolin-2-yl-2H-carbazol-2-ide);iridium;pyridine-2-carboxylic acid;hydrate is sourced from PubChem (CID 139253814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).