iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;quinoline-2-carboxylic acid

C31H19IrN2O2- — CID 59621522

IUPACiridium;3-phenyl-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-]1ccccc1-c1cc2c3c(cccc3n1)-c1ccccc1-2
InChIInChI=1S/C21H12N.C10H7NO2.Ir/c1-2-7-14(8-3-1)20-13-18-16-10-5-4-9-15(16)17-11-6-12-19(22-20)21(17)18;12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;/h1-7,9-13H;1-6H,(H,12,13);/q-1;;
InChIKeyBFWMWVMJXUVNJM-UHFFFAOYSA-N
MW643.72 g/mol
LogP7.28
Rot. Bonds2

About iridium;3-phenyl-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-phenyl-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 59621522) has the molecular formula C31H19IrN2O2- and a molecular weight of 643.72 g/mol. Its IUPAC name is iridium;3-phenyl-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-phenyl-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 CID59621522
Molecular FormulaC31H19IrN2O2-
Molecular Weight643.72 g/mol
Exact Mass644.11
IUPAC Nameiridium;3-phenyl-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-]1ccccc1-c1cc2c3c(cccc3n1)-c1ccccc1-2
InChIInChI=1S/C21H12N.C10H7NO2.Ir/c1-2-7-14(8-3-1)20-13-18-16-10-5-4-9-15(16)17-11-6-12-19(22-20)21(17)18;12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;/h1-7,9-13H;1-6H,(H,12,13);/q-1;;
InChIKeyBFWMWVMJXUVNJM-UHFFFAOYSA-N
XLogP7.28
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.72
LogP ≤ 57.28
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

8-(Naphthalen-1-Yl)quinoline-2-Carboxylic Acid
CID 44207265
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
Iron quinolinate
CID 129668731
ZINC quinolate
CID 129693626
Europium quinaldate hydrate
CID 129761941
Terbium(II) quinolinate
CID 129766011
Terbium(III) quinolinate
CID 129766250
Terbium quinolinate hydrate
CID 129766403
Yttrium(III) quinaldate
CID 129770626

Frequently Asked Questions

What is the IUPAC name of iridium;3-phenyl-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-phenyl-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 59621522) is iridium;3-phenyl-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-phenyl-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-phenyl-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-]1ccccc1-c1cc2c3c(cccc3n1)-c1ccccc1-2.
What is the InChIKey of iridium;3-phenyl-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 BFWMWVMJXUVNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N.C10H7NO2.Ir/c1-2-7-14(8-3-1)20-13-18-16-10-5-4-9-15(16)17-11-6-12-19(22-20)21(17)18;12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;/h1-7,9-13H;1-6H,(H,12,13);/q-1;;.
What are the key properties of iridium;3-phenyl-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-phenyl-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 643.72 g/mol, XLogP of 7.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;3-phenyl-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 59621522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).