iridium;5-methyl-2-phenylpyridine;2-methyl-6-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide

C29H21IrN3O-2 — CID 153485052

IUPACiridium;5-methyl-2-phenylpyridine;2-methyl-6-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide
SMILESCc1ccc(-c2[c-]cccc2)nc1.Cc1ccc2c(n1)oc1c[c-]c(-c3ccccn3)cc12.[Ir]
InChIInChI=1S/C17H11N2O.C12H10N.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;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-5,7-10H,1H3;2-5,7-9H,1H3;/q2*-1;
InChIKeyKPEHQTUEZZPDPA-UHFFFAOYSA-N
MW619.72 g/mol
LogP7.01
Rot. Bonds2

About iridium;5-methyl-2-phenylpyridine;2-methyl-6-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide

iridium;5-methyl-2-phenylpyridine;2-methyl-6-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide (PubChem CID 153485052) has the molecular formula C29H21IrN3O-2 and a molecular weight of 619.72 g/mol. Its IUPAC name is iridium;5-methyl-2-phenylpyridine;2-methyl-6-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

Molecular Properties

Compound Nameiridium;5-methyl-2-phenylpyridine;2-methyl-6-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide
PubChem CID153485052
Molecular FormulaC29H21IrN3O-2
Molecular Weight619.72 g/mol
Exact Mass620.13
IUPAC Nameiridium;5-methyl-2-phenylpyridine;2-methyl-6-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide
SMILESCc1ccc(-c2[c-]cccc2)nc1.Cc1ccc2c(n1)oc1c[c-]c(-c3ccccn3)cc12.[Ir]
InChIInChI=1S/C17H11N2O.C12H10N.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;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-5,7-10H,1H3;2-5,7-9H,1H3;/q2*-1;
InChIKeyKPEHQTUEZZPDPA-UHFFFAOYSA-N
XLogP7.01
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.72
LogP ≤ 57.01
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;5-methyl-2-phenylpyridine;2-methyl-6-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide?
The IUPAC name of iridium;5-methyl-2-phenylpyridine;2-methyl-6-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide (CID 153485052) is iridium;5-methyl-2-phenylpyridine;2-methyl-6-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide.
What is the SMILES notation for iridium;5-methyl-2-phenylpyridine;2-methyl-6-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide?
The canonical SMILES for iridium;5-methyl-2-phenylpyridine;2-methyl-6-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide is Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc2c(n1)oc1c[c-]c(-c3ccccn3)cc12.[Ir].
What is the InChIKey of iridium;5-methyl-2-phenylpyridine;2-methyl-6-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide?
The InChIKey is KPEHQTUEZZPDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N2O.C12H10N.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;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-5,7-10H,1H3;2-5,7-9H,1H3;/q2*-1;.
What are the key properties of iridium;5-methyl-2-phenylpyridine;2-methyl-6-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide?
iridium;5-methyl-2-phenylpyridine;2-methyl-6-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide has a molecular weight of 619.72 g/mol, XLogP of 7.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;5-methyl-2-phenylpyridine;2-methyl-6-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide is sourced from PubChem (CID 153485052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).