iridium;1-isoindol-2-id-1-ylethanone;2-(4-methylbenzene-6-id-1-yl)pyridine

C22H18IrN2O-2 — CID 59431416

IUPACiridium;1-isoindol-2-id-1-ylethanone;2-(4-methylbenzene-6-id-1-yl)pyridine
SMILESCC(=O)c1[n-]cc2ccccc12.Cc1c[c-]c(-c2ccccn2)cc1.[Ir]
InChIInChI=1S/C12H10N.C10H9NO.Ir/c1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;1-7(12)10-9-5-3-2-4-8(9)6-11-10;/h2-7,9H,1H3;2-6H,1H3,(H,11,12);/q-1;;/p-1
InChIKeyUOBIATGAHLVBAD-UHFFFAOYSA-M
MW518.62 g/mol
LogP4.85
Rot. Bonds2

About iridium;1-isoindol-2-id-1-ylethanone;2-(4-methylbenzene-6-id-1-yl)pyridine

iridium;1-isoindol-2-id-1-ylethanone;2-(4-methylbenzene-6-id-1-yl)pyridine (PubChem CID 59431416) has the molecular formula C22H18IrN2O-2 and a molecular weight of 518.62 g/mol. Its IUPAC name is iridium;1-isoindol-2-id-1-ylethanone;2-(4-methylbenzene-6-id-1-yl)pyridine.

Molecular Properties

Compound Nameiridium;1-isoindol-2-id-1-ylethanone;2-(4-methylbenzene-6-id-1-yl)pyridine
PubChem CID59431416
Molecular FormulaC22H18IrN2O-2
Molecular Weight518.62 g/mol
Exact Mass519.11
IUPAC Nameiridium;1-isoindol-2-id-1-ylethanone;2-(4-methylbenzene-6-id-1-yl)pyridine
SMILESCC(=O)c1[n-]cc2ccccc12.Cc1c[c-]c(-c2ccccn2)cc1.[Ir]
InChIInChI=1S/C12H10N.C10H9NO.Ir/c1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;1-7(12)10-9-5-3-2-4-8(9)6-11-10;/h2-7,9H,1H3;2-6H,1H3,(H,11,12);/q-1;;/p-1
InChIKeyUOBIATGAHLVBAD-UHFFFAOYSA-M
XLogP4.85
TPSA44.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylbenzo[f]isoquinoline
CID 59470354
2-(4-ethenylbenzene-6-id-1-yl)pyridine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine
CID 59307411
bis(10H-benzo[h]quinolin-10-ide);tetrakis(iridium(3+));bis(2-(4-methylbenzene-6-id-1-yl)pyridine);octakis(2-phenylpyridine)
CID 157371936
4-hydroxypent-3-en-2-one;iridium;pentafluoro-(4-pyridin-2-ylbenzene-5-id-1-yl)-λ6-sulfane
CID 152840159
gold(3+);2-(4-methylbenzene-6-id-1-yl)pyridine;(4-methylphenyl)sulfonyl-[2-(4-methylphenyl)sulfonylazanidylethyl]azanide
CID 54679768
5-(2,2-dimethylpropyl)-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine
CID 172506483
acetic acid;bis(iridium);bis(2-phenylpyridine)
CID 58163263
2-(4-methylbenzene-6-id-1-yl)pyridine;9-phenyl-1H-carbazol-1-ide;platinum
CID 171732600
bis(1-(4-ethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(2-phenylpyridine)
CID 159880437
iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine;2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine
CID 172506624
bis(2-(4-ethynylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 139249289
iridium;4-(4-methylbenzene-6-id-1-yl)furo[3,2-c]pyridine;2-phenylpyridine
CID 140788908

Frequently Asked Questions

What is the IUPAC name of iridium;1-isoindol-2-id-1-ylethanone;2-(4-methylbenzene-6-id-1-yl)pyridine?
The IUPAC name of iridium;1-isoindol-2-id-1-ylethanone;2-(4-methylbenzene-6-id-1-yl)pyridine (CID 59431416) is iridium;1-isoindol-2-id-1-ylethanone;2-(4-methylbenzene-6-id-1-yl)pyridine.
What is the SMILES notation for iridium;1-isoindol-2-id-1-ylethanone;2-(4-methylbenzene-6-id-1-yl)pyridine?
The canonical SMILES for iridium;1-isoindol-2-id-1-ylethanone;2-(4-methylbenzene-6-id-1-yl)pyridine is CC(=O)c1[n-]cc2ccccc12.Cc1c[c-]c(-c2ccccn2)cc1.[Ir].
What is the InChIKey of iridium;1-isoindol-2-id-1-ylethanone;2-(4-methylbenzene-6-id-1-yl)pyridine?
The InChIKey is UOBIATGAHLVBAD-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10N.C10H9NO.Ir/c1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;1-7(12)10-9-5-3-2-4-8(9)6-11-10;/h2-7,9H,1H3;2-6H,1H3,(H,11,12);/q-1;;/p-1.
What are the key properties of iridium;1-isoindol-2-id-1-ylethanone;2-(4-methylbenzene-6-id-1-yl)pyridine?
iridium;1-isoindol-2-id-1-ylethanone;2-(4-methylbenzene-6-id-1-yl)pyridine has a molecular weight of 518.62 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;1-isoindol-2-id-1-ylethanone;2-(4-methylbenzene-6-id-1-yl)pyridine is sourced from PubChem (CID 59431416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).