iridium;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinoline-2-carboxylic acid

C42H27IrN7O2-2 — CID 59307500

IUPACiridium;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinoline-2-carboxylic acid
SMILESO=C(O)c1ccc2ccccc2n1.[Ir].[c-]1ccc2ccccc2c1-n1nc2ccccc2n1.[c-]1ccc2ccccc2c1-n1nc2ccccc2n1
InChIInChI=1S/2C16H10N3.C10H7NO2.Ir/c2*1-2-8-13-12(6-1)7-5-11-16(13)19-17-14-9-3-4-10-15(14)18-19;12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;/h2*1-10H;1-6H,(H,12,13);/q2*-1;;
InChIKeyIPVPSGSHTBUJJU-UHFFFAOYSA-N
MW853.94 g/mol
LogP8.68
Rot. Bonds3

About iridium;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinoline-2-carboxylic acid

iridium;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinoline-2-carboxylic acid (PubChem CID 59307500) has the molecular formula C42H27IrN7O2-2 and a molecular weight of 853.94 g/mol. Its IUPAC name is iridium;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinoline-2-carboxylic acid.

Molecular Properties

Compound Nameiridium;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinoline-2-carboxylic acid
PubChem CID59307500
Molecular FormulaC42H27IrN7O2-2
Molecular Weight853.94 g/mol
Exact Mass854.19
IUPAC Nameiridium;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinoline-2-carboxylic acid
SMILESO=C(O)c1ccc2ccccc2n1.[Ir].[c-]1ccc2ccccc2c1-n1nc2ccccc2n1.[c-]1ccc2ccccc2c1-n1nc2ccccc2n1
InChIInChI=1S/2C16H10N3.C10H7NO2.Ir/c2*1-2-8-13-12(6-1)7-5-11-16(13)19-17-14-9-3-4-10-15(14)18-19;12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;/h2*1-10H;1-6H,(H,12,13);/q2*-1;;
InChIKeyIPVPSGSHTBUJJU-UHFFFAOYSA-N
XLogP8.68
TPSA111.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.94
LogP ≤ 58.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Iridium;2-phenylquinoline;quinoline-2-carboxylic acid
CID 58958812
iridium;isoquinoline-1-carboxylic acid;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole)
CID 59307486
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
3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;quinoline-2-carboxylic acid
CID 59621592
Iridium;6-(2-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;quinoline-2-carboxylic acid
CID 59621817
3-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-9-methyl-2H-carbazol-2-ide;iridium;quinoline-2-carboxylic acid
CID 59621874
Iridium;6-(4-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;quinoline-2-carboxylic acid
CID 59621973
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
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
Iridium;3-(4-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 59622175
6-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;quinoline-2-carboxylic acid
CID 59622243
iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);quinoline-2-carboxylic acid
CID 136058021

Frequently Asked Questions

What is the IUPAC name of iridium;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinoline-2-carboxylic acid?
The IUPAC name of iridium;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinoline-2-carboxylic acid (CID 59307500) is iridium;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinoline-2-carboxylic acid.
What is the SMILES notation for iridium;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinoline-2-carboxylic acid?
The canonical SMILES for iridium;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinoline-2-carboxylic acid is O=C(O)c1ccc2ccccc2n1.[Ir].[c-]1ccc2ccccc2c1-n1nc2ccccc2n1.[c-]1ccc2ccccc2c1-n1nc2ccccc2n1.
What is the InChIKey of iridium;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinoline-2-carboxylic acid?
The InChIKey is IPVPSGSHTBUJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H10N3.C10H7NO2.Ir/c2*1-2-8-13-12(6-1)7-5-11-16(13)19-17-14-9-3-4-10-15(14)18-19;12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;/h2*1-10H;1-6H,(H,12,13);/q2*-1;;.
What are the key properties of iridium;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinoline-2-carboxylic acid?
iridium;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinoline-2-carboxylic acid has a molecular weight of 853.94 g/mol, XLogP of 8.68, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinoline-2-carboxylic acid is sourced from PubChem (CID 59307500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).