iridium;10H-isochromeno[4,3-b]pyridin-10-id-6-one;1-pyridin-2-yl-2H-benzimidazol-2-ide

C24H14IrN4O2-2 — CID 59221999

IUPACiridium;10H-isochromeno[4,3-b]pyridin-10-id-6-one;1-pyridin-2-yl-2H-benzimidazol-2-ide
SMILESO=c1oc2cccnc2c2[c-]cccc12.[Ir].[c-]1nc2ccccc2n1-c1ccccn1
InChIInChI=1S/C12H8N3.C12H6NO2.Ir/c1-2-6-11-10(5-1)14-9-15(11)12-7-3-4-8-13-12;14-12-9-5-2-1-4-8(9)11-10(15-12)6-3-7-13-11;/h1-8H;1-3,5-7H;/q2*-1;
InChIKeyJUXVCDVITXIGDT-UHFFFAOYSA-N
MW582.62 g/mol
LogP4.36
Rot. Bonds1

About iridium;10H-isochromeno[4,3-b]pyridin-10-id-6-one;1-pyridin-2-yl-2H-benzimidazol-2-ide

iridium;10H-isochromeno[4,3-b]pyridin-10-id-6-one;1-pyridin-2-yl-2H-benzimidazol-2-ide (PubChem CID 59221999) has the molecular formula C24H14IrN4O2-2 and a molecular weight of 582.62 g/mol. Its IUPAC name is iridium;10H-isochromeno[4,3-b]pyridin-10-id-6-one;1-pyridin-2-yl-2H-benzimidazol-2-ide.

Molecular Properties

Compound Nameiridium;10H-isochromeno[4,3-b]pyridin-10-id-6-one;1-pyridin-2-yl-2H-benzimidazol-2-ide
PubChem CID59221999
Molecular FormulaC24H14IrN4O2-2
Molecular Weight582.62 g/mol
Exact Mass583.08
IUPAC Nameiridium;10H-isochromeno[4,3-b]pyridin-10-id-6-one;1-pyridin-2-yl-2H-benzimidazol-2-ide
SMILESO=c1oc2cccnc2c2[c-]cccc12.[Ir].[c-]1nc2ccccc2n1-c1ccccn1
InChIInChI=1S/C12H8N3.C12H6NO2.Ir/c1-2-6-11-10(5-1)14-9-15(11)12-7-3-4-8-13-12;14-12-9-5-2-1-4-8(9)11-10(15-12)6-3-7-13-11;/h1-8H;1-3,5-7H;/q2*-1;
InChIKeyJUXVCDVITXIGDT-UHFFFAOYSA-N
XLogP4.36
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.62
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

iridium;10H-isochromeno[4,3-b]pyridin-10-id-6-one;2-phenylpyridine
CID 59302094

Frequently Asked Questions

What is the IUPAC name of iridium;10H-isochromeno[4,3-b]pyridin-10-id-6-one;1-pyridin-2-yl-2H-benzimidazol-2-ide?
The IUPAC name of iridium;10H-isochromeno[4,3-b]pyridin-10-id-6-one;1-pyridin-2-yl-2H-benzimidazol-2-ide (CID 59221999) is iridium;10H-isochromeno[4,3-b]pyridin-10-id-6-one;1-pyridin-2-yl-2H-benzimidazol-2-ide.
What is the SMILES notation for iridium;10H-isochromeno[4,3-b]pyridin-10-id-6-one;1-pyridin-2-yl-2H-benzimidazol-2-ide?
The canonical SMILES for iridium;10H-isochromeno[4,3-b]pyridin-10-id-6-one;1-pyridin-2-yl-2H-benzimidazol-2-ide is O=c1oc2cccnc2c2[c-]cccc12.[Ir].[c-]1nc2ccccc2n1-c1ccccn1.
What is the InChIKey of iridium;10H-isochromeno[4,3-b]pyridin-10-id-6-one;1-pyridin-2-yl-2H-benzimidazol-2-ide?
The InChIKey is JUXVCDVITXIGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N3.C12H6NO2.Ir/c1-2-6-11-10(5-1)14-9-15(11)12-7-3-4-8-13-12;14-12-9-5-2-1-4-8(9)11-10(15-12)6-3-7-13-11;/h1-8H;1-3,5-7H;/q2*-1;.
What are the key properties of iridium;10H-isochromeno[4,3-b]pyridin-10-id-6-one;1-pyridin-2-yl-2H-benzimidazol-2-ide?
iridium;10H-isochromeno[4,3-b]pyridin-10-id-6-one;1-pyridin-2-yl-2H-benzimidazol-2-ide has a molecular weight of 582.62 g/mol, XLogP of 4.36, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;10H-isochromeno[4,3-b]pyridin-10-id-6-one;1-pyridin-2-yl-2H-benzimidazol-2-ide is sourced from PubChem (CID 59221999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).