iridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;pyridine-2-carboxylic acid

C29H19IrN2O2- — CID 59621725

IUPACiridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;pyridine-2-carboxylic acid
SMILESO=C(O)c1ccccn1.[Ir].[c-]1ccc(-c2ccccc2)cc1-c1cc2c3c(cccc3n1)C=C2
InChIInChI=1S/C23H14N.C6H5NO2.Ir/c1-2-6-16(7-3-1)18-9-4-10-19(14-18)22-15-20-13-12-17-8-5-11-21(24-22)23(17)20;8-6(9)5-3-1-2-4-7-5;/h1-9,11-15H;1-4H,(H,8,9);/q-1;;
InChIKeyCXKSYHJMQAIVFS-UHFFFAOYSA-N
MW619.70 g/mol
LogP6.63
Rot. Bonds3

About iridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;pyridine-2-carboxylic acid

iridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;pyridine-2-carboxylic acid (PubChem CID 59621725) has the molecular formula C29H19IrN2O2- and a molecular weight of 619.70 g/mol. Its IUPAC name is iridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;pyridine-2-carboxylic acid.

Molecular Properties

Compound Nameiridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;pyridine-2-carboxylic acid
PubChem CID59621725
Molecular FormulaC29H19IrN2O2-
Molecular Weight619.70 g/mol
Exact Mass620.11
IUPAC Nameiridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;pyridine-2-carboxylic acid
SMILESO=C(O)c1ccccn1.[Ir].[c-]1ccc(-c2ccccc2)cc1-c1cc2c3c(cccc3n1)C=C2
InChIInChI=1S/C23H14N.C6H5NO2.Ir/c1-2-6-16(7-3-1)18-9-4-10-19(14-18)22-15-20-13-12-17-8-5-11-21(24-22)23(17)20;8-6(9)5-3-1-2-4-7-5;/h1-9,11-15H;1-4H,(H,8,9);/q-1;;
InChIKeyCXKSYHJMQAIVFS-UHFFFAOYSA-N
XLogP6.63
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.70
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze iridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;pyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[3-(3,5-diphenylphenyl)benzene-6-id-1-yl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium
CID 59621695
4-hydroxypent-3-en-2-one;iridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
CID 149363015
(Z)-4-hydroxypent-3-en-2-one;iridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
CID 59621838
iridium;6-[3-(3-methylphenyl)benzene-6-id-1-yl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
CID 59621870
iridium;6-[3-(2-methylphenyl)benzene-6-id-1-yl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
CID 59621999
iridium;1-methyl-3-(3-phenylbenzene-6-id-1-yl)pyrazole;pyridine-2-carboxylic acid
CID 59657094
iridium;6-[3-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
CID 59621941
iridium;isoquinoline-3-carboxylic acid;3-(3-phenylbenzene-6-id-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
CID 59622209
6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;platinum
CID 59621960
iridium;2-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine
CID 171461304
iridium;6-(3H-naphthalen-3-id-2-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;pyridine-2-sulfonic acid
CID 59621765
iridium;6-[3-(trifluoromethyl)benzene-6-id-1-yl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
CID 59621575

Frequently Asked Questions

What is the IUPAC name of iridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;pyridine-2-carboxylic acid?
The IUPAC name of iridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;pyridine-2-carboxylic acid (CID 59621725) is iridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;pyridine-2-carboxylic acid.
What is the SMILES notation for iridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;pyridine-2-carboxylic acid?
The canonical SMILES for iridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;pyridine-2-carboxylic acid is O=C(O)c1ccccn1.[Ir].[c-]1ccc(-c2ccccc2)cc1-c1cc2c3c(cccc3n1)C=C2.
What is the InChIKey of iridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;pyridine-2-carboxylic acid?
The InChIKey is CXKSYHJMQAIVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N.C6H5NO2.Ir/c1-2-6-16(7-3-1)18-9-4-10-19(14-18)22-15-20-13-12-17-8-5-11-21(24-22)23(17)20;8-6(9)5-3-1-2-4-7-5;/h1-9,11-15H;1-4H,(H,8,9);/q-1;;.
What are the key properties of iridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;pyridine-2-carboxylic acid?
iridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;pyridine-2-carboxylic acid has a molecular weight of 619.70 g/mol, XLogP of 6.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;pyridine-2-carboxylic acid is sourced from PubChem (CID 59621725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).