iridium(3+);bis(2-phenylpyridine);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl acetate

C36H28IrN3O2 — CID 58388450

IUPACiridium(3+);bis(2-phenylpyridine);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl acetate
SMILESCC(=O)OCc1c[c-]c(-c2ccccn2)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C14H12NO2.2C11H8N.Ir/c1-11(16)17-10-12-5-7-13(8-6-12)14-4-2-3-9-15-14;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-7,9H,10H2,1H3;2*1-6,8-9H;/q3*-1;+3
InChIKeyDZHXOIPXASLPOJ-UHFFFAOYSA-N
MW726.86 g/mol
LogP7.71
Rot. Bonds5

About iridium(3+);bis(2-phenylpyridine);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl acetate

iridium(3+);bis(2-phenylpyridine);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl acetate (PubChem CID 58388450) has the molecular formula C36H28IrN3O2 and a molecular weight of 726.86 g/mol. Its IUPAC name is iridium(3+);bis(2-phenylpyridine);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl acetate.

Molecular Properties

Compound Nameiridium(3+);bis(2-phenylpyridine);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl acetate
PubChem CID58388450
Molecular FormulaC36H28IrN3O2
Molecular Weight726.86 g/mol
Exact Mass727.18
IUPAC Nameiridium(3+);bis(2-phenylpyridine);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl acetate
SMILESCC(=O)OCc1c[c-]c(-c2ccccn2)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C14H12NO2.2C11H8N.Ir/c1-11(16)17-10-12-5-7-13(8-6-12)14-4-2-3-9-15-14;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-7,9H,10H2,1H3;2*1-6,8-9H;/q3*-1;+3
InChIKeyDZHXOIPXASLPOJ-UHFFFAOYSA-N
XLogP7.71
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.86
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Iridium;tris(2-phenylpyridine)
CID 23386734
fac-Ir(2-phenylpyridyl)3
CID 59117881
[CuL30aOAc]
CID 139204311
3-(2-Methylprop-2-enoyloxy)propanoic acid;bis(2-phenylpyridine);rhodium(2+)
CID 21053274
2-(4-Ethenylbenzene-6-id-1-yl)pyridine;iridium(3+);bis(2-phenylpyridine)
CID 57599286
2-(4-Butan-2-ylbenzene-6-id-1-yl)pyridine;bis(2-(3-butoxybenzene-6-id-1-yl)pyridine);iridium(3+)
CID 57599318
Tris(2-(3-butoxybenzene-6-id-1-yl)pyridine);iridium(3+)
CID 57599354
Iridium(3+);2-(4-methylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine)
CID 57599369
Iridium(3+);2-(4-methoxybenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine)
CID 57599380
Iridium(3+);2-(3-phenylbenzene-2-id-1-yl)pyridine;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine
CID 57796341
chloroiridium(2+);2,6-dimethyl-3,5-dipyridin-2-yl-4H-pyridin-4-ide;2-phenylpyridine
CID 57972980
2-(2,4-Difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iridium;methanol;2-phenylpyridine
CID 57973001

Frequently Asked Questions

What is the IUPAC name of iridium(3+);bis(2-phenylpyridine);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl acetate?
The IUPAC name of iridium(3+);bis(2-phenylpyridine);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl acetate (CID 58388450) is iridium(3+);bis(2-phenylpyridine);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl acetate.
What is the SMILES notation for iridium(3+);bis(2-phenylpyridine);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl acetate?
The canonical SMILES for iridium(3+);bis(2-phenylpyridine);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl acetate is CC(=O)OCc1c[c-]c(-c2ccccn2)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium(3+);bis(2-phenylpyridine);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl acetate?
The InChIKey is DZHXOIPXASLPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12NO2.2C11H8N.Ir/c1-11(16)17-10-12-5-7-13(8-6-12)14-4-2-3-9-15-14;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-7,9H,10H2,1H3;2*1-6,8-9H;/q3*-1;+3.
What are the key properties of iridium(3+);bis(2-phenylpyridine);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl acetate?
iridium(3+);bis(2-phenylpyridine);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl acetate has a molecular weight of 726.86 g/mol, XLogP of 7.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);bis(2-phenylpyridine);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl acetate is sourced from PubChem (CID 58388450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).