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

C44H32IrN3O2 — CID 58388462

IUPACiridium(3+);bis(2-phenylquinoline);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl acetate
SMILESCC(=O)OCc1c[c-]c(-c2ccccn2)cc1.[Ir+3].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1
InChIInChI=1S/2C15H10N.C14H12NO2.Ir/c2*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-11(16)17-10-12-5-7-13(8-6-12)14-4-2-3-9-15-14;/h2*1-6,8-11H;2-7,9H,10H2,1H3;/q3*-1;+3
InChIKeyMXDVNTZMRSMKRC-UHFFFAOYSA-N
MW826.98 g/mol
LogP10.01
Rot. Bonds5

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

iridium(3+);bis(2-phenylquinoline);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl acetate (PubChem CID 58388462) has the molecular formula C44H32IrN3O2 and a molecular weight of 826.98 g/mol. Its IUPAC name is iridium(3+);bis(2-phenylquinoline);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl acetate.

Molecular Properties

Compound Nameiridium(3+);bis(2-phenylquinoline);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl acetate
PubChem CID58388462
Molecular FormulaC44H32IrN3O2
Molecular Weight826.98 g/mol
Exact Mass827.21
IUPAC Nameiridium(3+);bis(2-phenylquinoline);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl acetate
SMILESCC(=O)OCc1c[c-]c(-c2ccccn2)cc1.[Ir+3].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1
InChIInChI=1S/2C15H10N.C14H12NO2.Ir/c2*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-11(16)17-10-12-5-7-13(8-6-12)14-4-2-3-9-15-14;/h2*1-6,8-11H;2-7,9H,10H2,1H3;/q3*-1;+3
InChIKeyMXDVNTZMRSMKRC-UHFFFAOYSA-N
XLogP10.01
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.98
LogP ≤ 510.01
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

Benzene;2-[2-methyl-3-(2-methyl-5-pyridin-2-yl-3-quinolin-2-ylbenzene-4-id-1-yl)-5-pyridin-2-ylbenzene-6-id-1-yl]quinoline;bis(platinum(2+))
CID 21024853
Iridium;2-phenylpyridine;(4-pyridin-2-ylbenzene-5-id-1-yl) 4-carbazol-9-yl-2-ethylpentanoate
CID 23397814
Iridium(3+);2-phenylpyridine;bis(2-phenylquinoline)
CID 57636704
(1E)-1-[[1-[4-[3-[(E)-3,4-dihydro-2H-quinolizin-5-ium-1-ylidenemethyl]-2-methylindol-1-yl]butyl]-2-methylindol-3-yl]methylidene]-3,4-dihydro-2H-quinolizin-5-ium
CID 57648110
3-[3-[(3-Isoquinolin-3-yl-5-methoxybenzene-2-id-1-yl)methyl]-5-methoxybenzene-2-id-1-yl]isoquinoline;platinum(2+)
CID 57796312
2-[(Z)-1,3-dihydroxybut-2-enoxy]ethyl 2-methylprop-2-enoate;iridium;bis(1-phenylisoquinoline)
CID 57866273
Iridium(3+);bis(2-phenylpyridine);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl acetate
CID 58388450
Iridium(3+);bis(2-phenylquinoline);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 58388451
Iridium(3+);[2-oxo-2-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxy]ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;bis(2-phenylquinoline)
CID 58388465
Iridium;2-phenylpyridine;2-(2-phenyl-4-pyridinyl)quinoline
CID 58421009
Iridium;2-methyl-6-phenylpyridine;2-(2-phenyl-4-pyridinyl)quinoline
CID 58421059
1-[3-[(3-Isoquinolin-1-yl-5-methoxybenzene-2-id-1-yl)methyl]-5-methoxybenzene-2-id-1-yl]isoquinoline;platinum(2+)
CID 58640796

Frequently Asked Questions

What is the IUPAC name of iridium(3+);bis(2-phenylquinoline);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl acetate?
The IUPAC name of iridium(3+);bis(2-phenylquinoline);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl acetate (CID 58388462) is iridium(3+);bis(2-phenylquinoline);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl acetate.
What is the SMILES notation for iridium(3+);bis(2-phenylquinoline);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl acetate?
The canonical SMILES for iridium(3+);bis(2-phenylquinoline);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl acetate is CC(=O)OCc1c[c-]c(-c2ccccn2)cc1.[Ir+3].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1.
What is the InChIKey of iridium(3+);bis(2-phenylquinoline);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl acetate?
The InChIKey is MXDVNTZMRSMKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H10N.C14H12NO2.Ir/c2*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-11(16)17-10-12-5-7-13(8-6-12)14-4-2-3-9-15-14;/h2*1-6,8-11H;2-7,9H,10H2,1H3;/q3*-1;+3.
What are the key properties of iridium(3+);bis(2-phenylquinoline);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl acetate?
iridium(3+);bis(2-phenylquinoline);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl acetate has a molecular weight of 826.98 g/mol, XLogP of 10.01, 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-phenylquinoline);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl acetate is sourced from PubChem (CID 58388462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).