iridium;3-(2-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;quinoline-2-carboxylic acid

C37H23IrN2O2- — CID 59622104

IUPACiridium;3-(2-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;quinoline-2-carboxylic acid
SMILESO=C(O)c1ccc2ccccc2n1.[Ir].[c-]1cccc(-c2ccccc2)c1-c1cc2c3c(cccc3n1)-c1ccccc1-2
InChIInChI=1S/C27H16N.C10H7NO2.Ir/c1-2-9-18(10-3-1)19-11-4-7-14-22(19)26-17-24-21-13-6-5-12-20(21)23-15-8-16-25(28-26)27(23)24;12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;/h1-13,15-17H;1-6H,(H,12,13);/q-1;;
InChIKeyHYGUBRBWDDKVDM-UHFFFAOYSA-N
MW719.82 g/mol
LogP8.95
Rot. Bonds3

About iridium;3-(2-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;quinoline-2-carboxylic acid

iridium;3-(2-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;quinoline-2-carboxylic acid (PubChem CID 59622104) has the molecular formula C37H23IrN2O2- and a molecular weight of 719.82 g/mol. Its IUPAC name is iridium;3-(2-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;quinoline-2-carboxylic acid.

Molecular Properties

Compound Nameiridium;3-(2-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;quinoline-2-carboxylic acid
PubChem CID59622104
Molecular FormulaC37H23IrN2O2-
Molecular Weight719.82 g/mol
Exact Mass720.14
IUPAC Nameiridium;3-(2-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;quinoline-2-carboxylic acid
SMILESO=C(O)c1ccc2ccccc2n1.[Ir].[c-]1cccc(-c2ccccc2)c1-c1cc2c3c(cccc3n1)-c1ccccc1-2
InChIInChI=1S/C27H16N.C10H7NO2.Ir/c1-2-9-18(10-3-1)19-11-4-7-14-22(19)26-17-24-21-13-6-5-12-20(21)23-15-8-16-25(28-26)27(23)24;12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;/h1-13,15-17H;1-6H,(H,12,13);/q-1;;
InChIKeyHYGUBRBWDDKVDM-UHFFFAOYSA-N
XLogP8.95
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.82
LogP ≤ 58.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze iridium;3-(2-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;quinoline-2-carboxylic acid with MolForge

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Related Compounds

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CID 1809082
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CID 44207265
4-(2-Adamantyl)quinoline-2-carboxylic acid
CID 3012204
12-Cyclohexylindolo[2,1-a]isoquinoline-6,9-dicarboxylic acid
CID 11523906
4,7-Diphenyl-1,10-phenanthroline-2,9-dicarboxylic acid
CID 14957875
Acridylbenzoic acid
CID 22173959
Copper;bis(quinoline-2-carboxylic acid)
CID 129680371
Thorium quinolinate
CID 129663695
Iron quinolinate
CID 129668731
ZINC quinolate
CID 129693626
Osmium quinolinat
CID 129730863
Europium quinaldate hydrate
CID 129761941

Frequently Asked Questions

What is the IUPAC name of iridium;3-(2-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;quinoline-2-carboxylic acid?
The IUPAC name of iridium;3-(2-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;quinoline-2-carboxylic acid (CID 59622104) is iridium;3-(2-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;quinoline-2-carboxylic acid.
What is the SMILES notation for iridium;3-(2-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;quinoline-2-carboxylic acid?
The canonical SMILES for iridium;3-(2-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;quinoline-2-carboxylic acid is O=C(O)c1ccc2ccccc2n1.[Ir].[c-]1cccc(-c2ccccc2)c1-c1cc2c3c(cccc3n1)-c1ccccc1-2.
What is the InChIKey of iridium;3-(2-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;quinoline-2-carboxylic acid?
The InChIKey is HYGUBRBWDDKVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16N.C10H7NO2.Ir/c1-2-9-18(10-3-1)19-11-4-7-14-22(19)26-17-24-21-13-6-5-12-20(21)23-15-8-16-25(28-26)27(23)24;12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;/h1-13,15-17H;1-6H,(H,12,13);/q-1;;.
What are the key properties of iridium;3-(2-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;quinoline-2-carboxylic acid?
iridium;3-(2-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;quinoline-2-carboxylic acid has a molecular weight of 719.82 g/mol, XLogP of 8.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;3-(2-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;quinoline-2-carboxylic acid is sourced from PubChem (CID 59622104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).