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

C52H39IrN5O2-2 — CID 139253811

IUPACbis(9-ethyl-3-quinolin-2-yl-2H-carbazol-2-ide);iridium;pyridine-2-carboxylic acid
SMILESCCn1c2c[c-]c(-c3ccc4ccccc4n3)cc2c2ccccc21.CCn1c2c[c-]c(-c3ccc4ccccc4n3)cc2c2ccccc21.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/2C23H17N2.C6H5NO2.Ir/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);/q2*-1;;
InChIKeySYMKCDVABAYHCI-UHFFFAOYSA-N
MW958.13 g/mol
LogP12.44
Rot. Bonds5

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

bis(9-ethyl-3-quinolin-2-yl-2H-carbazol-2-ide);iridium;pyridine-2-carboxylic acid (PubChem CID 139253811) has the molecular formula C52H39IrN5O2-2 and a molecular weight of 958.13 g/mol. Its IUPAC name is bis(9-ethyl-3-quinolin-2-yl-2H-carbazol-2-ide);iridium;pyridine-2-carboxylic acid.

Molecular Properties

Compound Namebis(9-ethyl-3-quinolin-2-yl-2H-carbazol-2-ide);iridium;pyridine-2-carboxylic acid
PubChem CID139253811
Molecular FormulaC52H39IrN5O2-2
Molecular Weight958.13 g/mol
Exact Mass958.27
IUPAC Namebis(9-ethyl-3-quinolin-2-yl-2H-carbazol-2-ide);iridium;pyridine-2-carboxylic acid
SMILESCCn1c2c[c-]c(-c3ccc4ccccc4n3)cc2c2ccccc21.CCn1c2c[c-]c(-c3ccc4ccccc4n3)cc2c2ccccc21.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/2C23H17N2.C6H5NO2.Ir/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);/q2*-1;;
InChIKeySYMKCDVABAYHCI-UHFFFAOYSA-N
XLogP12.44
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.13
LogP ≤ 512.44
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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Related Compounds

4-(2-{(S)-2-[5-[2-(2-Aza-bicyclo[2.2.2]oct-2-yl)-1,1-dimethyl-2-oxo-ethyl]-2-(3,5-dimethyl-phenyl)-1H-indol-3-yl]-propylamino}-ethyl)-pyridine-2-carboxylic acid
CID 44341186
1-benzyl-3-phenyl-5-(1H-pyrrol-1-yl)-1H-indole-2-carboxylic acid
CID 11486167
5-(2-Methylquinolin-4-yl)pyridine-2-carboxylic acid
CID 137636092
5-Quinolin-4-ylpyridine-2-carboxylic acid
CID 137646309
5-[[3-[3-Benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-1-methylindole-2-carboxylic acid
CID 25225195
2-(4-Methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;platinum;pyridine-2-carboxylic acid
CID 58389305
Iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline
CID 59227835
CID 59522634
CID 59522634
CID 59522671
CID 59522671
Bis(9-[2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-4-pyridinyl]carbazole);iridium;pyridine-2-carboxylic acid
CID 59546729
iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;pyridine-2-carboxylic acid
CID 59859372
iridium;pyridine-2-carbonyloxidanium;2-[7,9,9-tris(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline
CID 59859394

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?
The IUPAC name of bis(9-ethyl-3-quinolin-2-yl-2H-carbazol-2-ide);iridium;pyridine-2-carboxylic acid (CID 139253811) is bis(9-ethyl-3-quinolin-2-yl-2H-carbazol-2-ide);iridium;pyridine-2-carboxylic acid.
What is the SMILES notation for bis(9-ethyl-3-quinolin-2-yl-2H-carbazol-2-ide);iridium;pyridine-2-carboxylic acid?
The canonical SMILES for bis(9-ethyl-3-quinolin-2-yl-2H-carbazol-2-ide);iridium;pyridine-2-carboxylic acid is CCn1c2c[c-]c(-c3ccc4ccccc4n3)cc2c2ccccc21.CCn1c2c[c-]c(-c3ccc4ccccc4n3)cc2c2ccccc21.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?
The InChIKey is SYMKCDVABAYHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H17N2.C6H5NO2.Ir/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);/q2*-1;;.
What are the key properties of bis(9-ethyl-3-quinolin-2-yl-2H-carbazol-2-ide);iridium;pyridine-2-carboxylic acid?
bis(9-ethyl-3-quinolin-2-yl-2H-carbazol-2-ide);iridium;pyridine-2-carboxylic acid has a molecular weight of 958.13 g/mol, XLogP of 12.44, 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 is sourced from PubChem (CID 139253811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).