iridium;2-methyl-6-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine

C28H19IrN3O-2 — CID 153485048

IUPACiridium;2-methyl-6-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine
SMILESCc1ccc2c(n1)oc1c[c-]c(-c3ccccn3)cc12.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C17H11N2O.C11H8N.Ir/c1-11-5-7-13-14-10-12(15-4-2-3-9-18-15)6-8-16(14)20-17(13)19-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-5,7-10H,1H3;1-6,8-9H;/q2*-1;
InChIKeyODAAYGGSPUIAAS-UHFFFAOYSA-N
MW605.70 g/mol
LogP6.70
Rot. Bonds2

About iridium;2-methyl-6-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine

iridium;2-methyl-6-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine (PubChem CID 153485048) has the molecular formula C28H19IrN3O-2 and a molecular weight of 605.70 g/mol. Its IUPAC name is iridium;2-methyl-6-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine.

Molecular Properties

Compound Nameiridium;2-methyl-6-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine
PubChem CID153485048
Molecular FormulaC28H19IrN3O-2
Molecular Weight605.70 g/mol
Exact Mass606.12
IUPAC Nameiridium;2-methyl-6-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine
SMILESCc1ccc2c(n1)oc1c[c-]c(-c3ccccn3)cc12.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C17H11N2O.C11H8N.Ir/c1-11-5-7-13-14-10-12(15-4-2-3-9-18-15)6-8-16(14)20-17(13)19-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-5,7-10H,1H3;1-6,8-9H;/q2*-1;
InChIKeyODAAYGGSPUIAAS-UHFFFAOYSA-N
XLogP6.70
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.70
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iridium;2-methyl-6-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine?
The IUPAC name of iridium;2-methyl-6-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine (CID 153485048) is iridium;2-methyl-6-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine.
What is the SMILES notation for iridium;2-methyl-6-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine?
The canonical SMILES for iridium;2-methyl-6-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine is Cc1ccc2c(n1)oc1c[c-]c(-c3ccccn3)cc12.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;2-methyl-6-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine?
The InChIKey is ODAAYGGSPUIAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N2O.C11H8N.Ir/c1-11-5-7-13-14-10-12(15-4-2-3-9-18-15)6-8-16(14)20-17(13)19-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-5,7-10H,1H3;1-6,8-9H;/q2*-1;.
What are the key properties of iridium;2-methyl-6-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine?
iridium;2-methyl-6-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine has a molecular weight of 605.70 g/mol, XLogP of 6.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-methyl-6-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine is sourced from PubChem (CID 153485048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).