iridium;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;quinoline-2-carboxylic acid

C27H17IrN2O2- — CID 59622136

IUPACiridium;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;quinoline-2-carboxylic acid
SMILESO=C(O)c1ccc2ccccc2n1.[Ir].[c-]1ccccc1-c1cc2c3c(cccc3n1)C=C2
InChIInChI=1S/C17H10N.C10H7NO2.Ir/c1-2-5-12(6-3-1)16-11-14-10-9-13-7-4-8-15(18-16)17(13)14;12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;/h1-5,7-11H;1-6H,(H,12,13);/q-1;;
InChIKeyDXIDGWJWSMAOLK-UHFFFAOYSA-N
MW593.66 g/mol
LogP6.12
Rot. Bonds2

About iridium;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;quinoline-2-carboxylic acid

iridium;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;quinoline-2-carboxylic acid (PubChem CID 59622136) has the molecular formula C27H17IrN2O2- and a molecular weight of 593.66 g/mol. Its IUPAC name is iridium;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;quinoline-2-carboxylic acid.

Molecular Properties

Compound Nameiridium;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;quinoline-2-carboxylic acid
PubChem CID59622136
Molecular FormulaC27H17IrN2O2-
Molecular Weight593.66 g/mol
Exact Mass594.09
IUPAC Nameiridium;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;quinoline-2-carboxylic acid
SMILESO=C(O)c1ccc2ccccc2n1.[Ir].[c-]1ccccc1-c1cc2c3c(cccc3n1)C=C2
InChIInChI=1S/C17H10N.C10H7NO2.Ir/c1-2-5-12(6-3-1)16-11-14-10-9-13-7-4-8-15(18-16)17(13)14;12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;/h1-5,7-11H;1-6H,(H,12,13);/q-1;;
InChIKeyDXIDGWJWSMAOLK-UHFFFAOYSA-N
XLogP6.12
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.66
LogP ≤ 56.12
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

3-(9-ethyl-9H-carbazol-3-yl)benzo[f]quinoline-1-carboxylic acid
CID 1809082
12-Cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylic acid
CID 11994756
1-Phenylisoquinoline-3-carboxylic acid
CID 407896
8-(Naphthalen-1-Yl)quinoline-2-Carboxylic Acid
CID 44207265
5-Naphthalen-1-ylquinoline-2,4-dicarboxylic acid
CID 11035294
5-Phenylquinoline-2,4-dicarboxylic acid
CID 11077216
5-[(E)-2-phenylethenyl]quinoline-2,4-dicarboxylic acid
CID 11120753
1-Benzoylisoquinoline-3-carboxylic acid
CID 12424752
4-Cyclohexyl quinaldic acid
CID 3002267
4-(2-Adamantyl)quinoline-2-carboxylic acid
CID 3012204
12-Cyclohexylindolo[2,1-a]isoquinoline-6,9-dicarboxylic acid
CID 11523906
Phenylchinolincarbonsaure
CID 3031738

Frequently Asked Questions

What is the IUPAC name of iridium;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;quinoline-2-carboxylic acid?
The IUPAC name of iridium;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;quinoline-2-carboxylic acid (CID 59622136) is iridium;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;quinoline-2-carboxylic acid.
What is the SMILES notation for iridium;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;quinoline-2-carboxylic acid?
The canonical SMILES for iridium;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;quinoline-2-carboxylic acid is O=C(O)c1ccc2ccccc2n1.[Ir].[c-]1ccccc1-c1cc2c3c(cccc3n1)C=C2.
What is the InChIKey of iridium;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;quinoline-2-carboxylic acid?
The InChIKey is DXIDGWJWSMAOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N.C10H7NO2.Ir/c1-2-5-12(6-3-1)16-11-14-10-9-13-7-4-8-15(18-16)17(13)14;12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;/h1-5,7-11H;1-6H,(H,12,13);/q-1;;.
What are the key properties of iridium;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;quinoline-2-carboxylic acid?
iridium;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;quinoline-2-carboxylic acid has a molecular weight of 593.66 g/mol, XLogP of 6.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;quinoline-2-carboxylic acid is sourced from PubChem (CID 59622136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).