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

C42H27IrN7O2-2 — CID 59307486

IUPACiridium;isoquinoline-1-carboxylic acid;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole)
SMILESO=C(O)c1nccc2ccccc12.[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)9-8-4-2-1-3-7(8)5-6-11-9;/h2*1-10H;1-6H,(H,12,13);/q2*-1;;
InChIKeyPUEOZBVFPZBNIN-UHFFFAOYSA-N
MW853.94 g/mol
LogP8.68
Rot. Bonds3

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

iridium;isoquinoline-1-carboxylic acid;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole) (PubChem CID 59307486) has the molecular formula C42H27IrN7O2-2 and a molecular weight of 853.94 g/mol. Its IUPAC name is iridium;isoquinoline-1-carboxylic acid;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole).

Molecular Properties

Compound Nameiridium;isoquinoline-1-carboxylic acid;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole)
PubChem CID59307486
Molecular FormulaC42H27IrN7O2-2
Molecular Weight853.94 g/mol
Exact Mass854.19
IUPAC Nameiridium;isoquinoline-1-carboxylic acid;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole)
SMILESO=C(O)c1nccc2ccccc12.[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)9-8-4-2-1-3-7(8)5-6-11-9;/h2*1-10H;1-6H,(H,12,13);/q2*-1;;
InChIKeyPUEOZBVFPZBNIN-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-(2-methanidylphenyl)-4,5,6,7-tetrahydrobenzotriazole;pyridine-2-carboxylic acid
CID 57609793
iridium;7-naphthalen-1-yl-5-phenyl-9H-pyrido[3,2-b]indol-9-ide;pyridine-2-carboxylic acid
CID 57872595
Iridium;4-(4-methylphenyl)-6-phenylpyridine-2-carboxylic acid;1-(3-pyridin-2-ylbenzene-2-id-1-yl)isoquinoline
CID 58240062
Iridium;4-(4-methylphenyl)-6-phenylpyridine-2-carboxylic acid;1-(3-phenyl-5-pyridin-2-ylbenzene-6-id-1-yl)isoquinoline
CID 58240122
2-Phenyl-3-phenylquinoxaline;platinum;pyridine-2-carboxylic acid
CID 58389309
iridium;isoquinoline-3-carboxylic acid;2-(3H-naphthalen-3-id-2-yl)pyridine
CID 59015411
Iridium;phenanthridine-6-carboxylic acid;2-phenylpyridine
CID 59015418
Iridium;isoquinoline-3-carboxylic acid;1-phenylisoquinoline
CID 59015427
iridium;isoquinoline-1-carboxylic acid;2-(3H-naphthalen-3-id-2-yl)pyridine
CID 59015433
Iridium;isoquinoline-1-carboxylic acid;1-phenylisoquinoline
CID 59015436
Iridium;isoquinoline-3-carboxylic acid;3-phenylisoquinoline
CID 59015442
iridium;isoquinoline-1-carboxylic acid;2-(3H-naphthalen-3-id-2-yl)quinoline
CID 59015456

Frequently Asked Questions

What is the IUPAC name of iridium;isoquinoline-1-carboxylic acid;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole)?
The IUPAC name of iridium;isoquinoline-1-carboxylic acid;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole) (CID 59307486) is iridium;isoquinoline-1-carboxylic acid;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole).
What is the SMILES notation for iridium;isoquinoline-1-carboxylic acid;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole)?
The canonical SMILES for iridium;isoquinoline-1-carboxylic acid;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole) is O=C(O)c1nccc2ccccc12.[Ir].[c-]1ccc2ccccc2c1-n1nc2ccccc2n1.[c-]1ccc2ccccc2c1-n1nc2ccccc2n1.
What is the InChIKey of iridium;isoquinoline-1-carboxylic acid;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole)?
The InChIKey is PUEOZBVFPZBNIN-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)9-8-4-2-1-3-7(8)5-6-11-9;/h2*1-10H;1-6H,(H,12,13);/q2*-1;;.
What are the key properties of iridium;isoquinoline-1-carboxylic acid;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole)?
iridium;isoquinoline-1-carboxylic acid;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole) 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;isoquinoline-1-carboxylic acid;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole) is sourced from PubChem (CID 59307486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).