iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-pyridin-2-yl-1H-benzimidazole

C46H33IrN9O2-2 — CID 59307497

IUPACiridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-pyridin-2-yl-1H-benzimidazole
SMILESCOc1c[c-]c(-n2nc3ccccc3n2)c2ccccc12.COc1c[c-]c(-n2nc3ccccc3n2)c2ccccc12.[Ir].c1ccc(-c2nc3ccccc3[nH]2)nc1
InChIInChI=1S/2C17H12N3O.C12H9N3.Ir/c2*1-21-17-11-10-16(12-6-2-3-7-13(12)17)20-18-14-8-4-5-9-15(14)19-20;1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;/h2*2-9,11H,1H3;1-8H,(H,14,15);/q2*-1;;
InChIKeyDJULDMZGAPQZRV-UHFFFAOYSA-N
MW936.05 g/mol
LogP9.39
Rot. Bonds5

About iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-pyridin-2-yl-1H-benzimidazole

iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-pyridin-2-yl-1H-benzimidazole (PubChem CID 59307497) has the molecular formula C46H33IrN9O2-2 and a molecular weight of 936.05 g/mol. Its IUPAC name is iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-pyridin-2-yl-1H-benzimidazole.

Molecular Properties

Compound Nameiridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-pyridin-2-yl-1H-benzimidazole
PubChem CID59307497
Molecular FormulaC46H33IrN9O2-2
Molecular Weight936.05 g/mol
Exact Mass936.24
IUPAC Nameiridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-pyridin-2-yl-1H-benzimidazole
SMILESCOc1c[c-]c(-n2nc3ccccc3n2)c2ccccc12.COc1c[c-]c(-n2nc3ccccc3n2)c2ccccc12.[Ir].c1ccc(-c2nc3ccccc3[nH]2)nc1
InChIInChI=1S/2C17H12N3O.C12H9N3.Ir/c2*1-21-17-11-10-16(12-6-2-3-7-13(12)17)20-18-14-8-4-5-9-15(14)19-20;1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;/h2*2-9,11H,1H3;1-8H,(H,14,15);/q2*-1;;
InChIKeyDJULDMZGAPQZRV-UHFFFAOYSA-N
XLogP9.39
TPSA121.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.05
LogP ≤ 59.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

iridium(3+);bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-phenylpyridine
CID 59307498
iridium(3+);bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-pyridin-2-ylbenzimidazol-1-ide
CID 59307545
iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-phenylpyridine
CID 140550042
iridium;methane;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-pyridin-2-yl-1H-benzimidazole
CID 157112009
Iridium;bis(2-(4-methoxynaphthalen-1-yl)benzotriazole);2-pyridin-2-ylbenzimidazol-1-ide
CID 25033565

Frequently Asked Questions

What is the IUPAC name of iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-pyridin-2-yl-1H-benzimidazole?
The IUPAC name of iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-pyridin-2-yl-1H-benzimidazole (CID 59307497) is iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-pyridin-2-yl-1H-benzimidazole.
What is the SMILES notation for iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-pyridin-2-yl-1H-benzimidazole?
The canonical SMILES for iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-pyridin-2-yl-1H-benzimidazole is COc1c[c-]c(-n2nc3ccccc3n2)c2ccccc12.COc1c[c-]c(-n2nc3ccccc3n2)c2ccccc12.[Ir].c1ccc(-c2nc3ccccc3[nH]2)nc1.
What is the InChIKey of iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-pyridin-2-yl-1H-benzimidazole?
The InChIKey is DJULDMZGAPQZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H12N3O.C12H9N3.Ir/c2*1-21-17-11-10-16(12-6-2-3-7-13(12)17)20-18-14-8-4-5-9-15(14)19-20;1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;/h2*2-9,11H,1H3;1-8H,(H,14,15);/q2*-1;;.
What are the key properties of iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-pyridin-2-yl-1H-benzimidazole?
iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-pyridin-2-yl-1H-benzimidazole has a molecular weight of 936.05 g/mol, XLogP of 9.39, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-pyridin-2-yl-1H-benzimidazole is sourced from PubChem (CID 59307497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).