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

C45H32IrN7O2-3 — CID 140550042

IUPACiridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-phenylpyridine
SMILESCOc1c[c-]c(-n2nc3ccccc3n2)c2ccccc12.COc1c[c-]c(-n2nc3ccccc3n2)c2ccccc12.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C17H12N3O.C11H8N.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(7-3-1)11-8-4-5-9-12-11;/h2*2-9,11H,1H3;1-6,8-9H;/q3*-1;
InChIKeyPGXINELEONEYAH-UHFFFAOYSA-N
MW895.02 g/mol
LogP9.31
Rot. Bonds5

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

iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-phenylpyridine (PubChem CID 140550042) has the molecular formula C45H32IrN7O2-3 and a molecular weight of 895.02 g/mol. Its IUPAC name is iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-phenylpyridine.

Molecular Properties

Compound Nameiridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-phenylpyridine
PubChem CID140550042
Molecular FormulaC45H32IrN7O2-3
Molecular Weight895.02 g/mol
Exact Mass895.23
IUPAC Nameiridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-phenylpyridine
SMILESCOc1c[c-]c(-n2nc3ccccc3n2)c2ccccc12.COc1c[c-]c(-n2nc3ccccc3n2)c2ccccc12.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C17H12N3O.C11H8N.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(7-3-1)11-8-4-5-9-12-11;/h2*2-9,11H,1H3;1-6,8-9H;/q3*-1;
InChIKeyPGXINELEONEYAH-UHFFFAOYSA-N
XLogP9.31
TPSA92.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.02
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

iridium(3+);bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);2-phenylpyridine;bis(1,1,1-trifluoroethane)
CID 160729220
iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-pyridin-2-yl-1H-benzimidazole
CID 59307497
iridium(3+);bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-phenylpyridine
CID 59307498
Iridium(3+);1-(3-methoxybenzene-6-id-1-yl)isoquinoline;bis(2-[3-(2,4,4-trimethylpentan-2-yl)benzene-6-id-1-yl]benzotriazole)
CID 59307518
iridium;bis(2-(4-propan-2-yloxy-2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol
CID 59307529
iridium(3+);bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);2-phenylpyridine
CID 59307536
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);quinolin-8-ol
CID 59307549
iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);pyrazine-2-carboxylic acid
CID 136058009
iridium;isoquinoline-1-carboxylic acid;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole)
CID 136058031
iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);1-pyrazin-2-ylethenol
CID 147542788
iridium;methane;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-pyridin-2-yl-1H-benzimidazole
CID 157112009

Frequently Asked Questions

What is the IUPAC name of iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-phenylpyridine?
The IUPAC name of iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-phenylpyridine (CID 140550042) is iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-phenylpyridine.
What is the SMILES notation for iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-phenylpyridine?
The canonical SMILES for iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-phenylpyridine is COc1c[c-]c(-n2nc3ccccc3n2)c2ccccc12.COc1c[c-]c(-n2nc3ccccc3n2)c2ccccc12.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-phenylpyridine?
The InChIKey is PGXINELEONEYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H12N3O.C11H8N.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(7-3-1)11-8-4-5-9-12-11;/h2*2-9,11H,1H3;1-6,8-9H;/q3*-1;.
What are the key properties of iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-phenylpyridine?
iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-phenylpyridine has a molecular weight of 895.02 g/mol, XLogP of 9.31, 5 rotatable bonds, 0 hydrogen bond donors, and 9 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-phenylpyridine is sourced from PubChem (CID 140550042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).