iridium;10H-isochromeno[4,3-b]pyridin-10-id-6-one;2-phenylpyridine

C23H14IrN2O2-2 — CID 59302094

IUPACiridium;10H-isochromeno[4,3-b]pyridin-10-id-6-one;2-phenylpyridine
SMILESO=c1oc2cccnc2c2[c-]cccc12.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C12H6NO2.C11H8N.Ir/c14-12-9-5-2-1-4-8(9)11-10(15-12)6-3-7-13-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-3,5-7H;1-6,8-9H;/q2*-1;
InChIKeyZKCBRRRURBHXSO-UHFFFAOYSA-N
MW542.59 g/mol
LogP4.69
Rot. Bonds1

About iridium;10H-isochromeno[4,3-b]pyridin-10-id-6-one;2-phenylpyridine

iridium;10H-isochromeno[4,3-b]pyridin-10-id-6-one;2-phenylpyridine (PubChem CID 59302094) has the molecular formula C23H14IrN2O2-2 and a molecular weight of 542.59 g/mol. Its IUPAC name is iridium;10H-isochromeno[4,3-b]pyridin-10-id-6-one;2-phenylpyridine.

Molecular Properties

Compound Nameiridium;10H-isochromeno[4,3-b]pyridin-10-id-6-one;2-phenylpyridine
PubChem CID59302094
Molecular FormulaC23H14IrN2O2-2
Molecular Weight542.59 g/mol
Exact Mass543.07
IUPAC Nameiridium;10H-isochromeno[4,3-b]pyridin-10-id-6-one;2-phenylpyridine
SMILESO=c1oc2cccnc2c2[c-]cccc12.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C12H6NO2.C11H8N.Ir/c14-12-9-5-2-1-4-8(9)11-10(15-12)6-3-7-13-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-3,5-7H;1-6,8-9H;/q2*-1;
InChIKeyZKCBRRRURBHXSO-UHFFFAOYSA-N
XLogP4.69
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.59
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

Isochromeno[4,3-b]pyridin-6-one
CID 11229366
iridium;7-(trifluoromethyl)-10H-isochromeno[4,3-b]pyridin-10-id-6-one
CID 59342953
5-Azachromanone
CID 139599813
Platinum;6-[(3-pyridin-2-yloxybenzene-2-id-1-yl)methyl]pyridine-2-carboxylic acid
CID 58709063
Platinum;6-(3-pyridin-2-ylbenzene-2-id-1-yl)oxypyridine-2-carboxylic acid
CID 58709128
iridium;10H-isochromeno[4,3-b]pyridin-10-id-6-one;1-pyridin-2-yl-2H-benzimidazol-2-ide
CID 59221999
iridium;10H-isochromeno[4,3-b]pyridin-10-id-6-one
CID 59302087
iridium;2-phenylpyridine;3-pyridin-2-yl-4H-chromen-4-id-2-one
CID 59302089
10H-benzo[h]quinolin-10-ide;iridium;3-pyridin-2-yl-4H-chromen-4-id-2-one
CID 59302091
iridium;2-phenylpyridine;4-pyridin-2-yl-3H-chromen-3-id-2-one
CID 59302104
iridium;10H-isochromeno[4,3-c]isoquinolin-10-id-6-one
CID 59342938
iridium;6-oxo-10H-isochromeno[4,3-b]pyridin-10-ide-8-carbonitrile
CID 59342939

Frequently Asked Questions

What is the IUPAC name of iridium;10H-isochromeno[4,3-b]pyridin-10-id-6-one;2-phenylpyridine?
The IUPAC name of iridium;10H-isochromeno[4,3-b]pyridin-10-id-6-one;2-phenylpyridine (CID 59302094) is iridium;10H-isochromeno[4,3-b]pyridin-10-id-6-one;2-phenylpyridine.
What is the SMILES notation for iridium;10H-isochromeno[4,3-b]pyridin-10-id-6-one;2-phenylpyridine?
The canonical SMILES for iridium;10H-isochromeno[4,3-b]pyridin-10-id-6-one;2-phenylpyridine is O=c1oc2cccnc2c2[c-]cccc12.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;10H-isochromeno[4,3-b]pyridin-10-id-6-one;2-phenylpyridine?
The InChIKey is ZKCBRRRURBHXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6NO2.C11H8N.Ir/c14-12-9-5-2-1-4-8(9)11-10(15-12)6-3-7-13-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-3,5-7H;1-6,8-9H;/q2*-1;.
What are the key properties of iridium;10H-isochromeno[4,3-b]pyridin-10-id-6-one;2-phenylpyridine?
iridium;10H-isochromeno[4,3-b]pyridin-10-id-6-one;2-phenylpyridine has a molecular weight of 542.59 g/mol, XLogP of 4.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;10H-isochromeno[4,3-b]pyridin-10-id-6-one;2-phenylpyridine is sourced from PubChem (CID 59302094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).