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

C28H19IrN3O-2 — CID 153485050

IUPACiridium;5-methyl-2-phenylpyridine;3-pyridin-2-yl-2H-[1]benzofuro[2,3-b]pyridin-2-ide
SMILESCc1ccc(-c2[c-]cccc2)nc1.[Ir].[c-]1nc2oc3ccccc3c2cc1-c1ccccn1
InChIInChI=1S/C16H9N2O.C12H10N.Ir/c1-2-7-15-12(5-1)13-9-11(10-18-16(13)19-15)14-6-3-4-8-17-14;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h1-9H;2-5,7-9H,1H3;/q2*-1;
InChIKeyTYQPRPXZURSILV-UHFFFAOYSA-N
MW605.70 g/mol
LogP6.70
Rot. Bonds2

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

iridium;5-methyl-2-phenylpyridine;3-pyridin-2-yl-2H-[1]benzofuro[2,3-b]pyridin-2-ide (PubChem CID 153485050) has the molecular formula C28H19IrN3O-2 and a molecular weight of 605.70 g/mol. Its IUPAC name is iridium;5-methyl-2-phenylpyridine;3-pyridin-2-yl-2H-[1]benzofuro[2,3-b]pyridin-2-ide.

Molecular Properties

Compound Nameiridium;5-methyl-2-phenylpyridine;3-pyridin-2-yl-2H-[1]benzofuro[2,3-b]pyridin-2-ide
PubChem CID153485050
Molecular FormulaC28H19IrN3O-2
Molecular Weight605.70 g/mol
Exact Mass606.12
IUPAC Nameiridium;5-methyl-2-phenylpyridine;3-pyridin-2-yl-2H-[1]benzofuro[2,3-b]pyridin-2-ide
SMILESCc1ccc(-c2[c-]cccc2)nc1.[Ir].[c-]1nc2oc3ccccc3c2cc1-c1ccccn1
InChIInChI=1S/C16H9N2O.C12H10N.Ir/c1-2-7-15-12(5-1)13-9-11(10-18-16(13)19-15)14-6-3-4-8-17-14;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h1-9H;2-5,7-9H,1H3;/q2*-1;
InChIKeyTYQPRPXZURSILV-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;5-methyl-2-phenylpyridine;3-pyridin-2-yl-2H-[1]benzofuro[2,3-b]pyridin-2-ide?
The IUPAC name of iridium;5-methyl-2-phenylpyridine;3-pyridin-2-yl-2H-[1]benzofuro[2,3-b]pyridin-2-ide (CID 153485050) is iridium;5-methyl-2-phenylpyridine;3-pyridin-2-yl-2H-[1]benzofuro[2,3-b]pyridin-2-ide.
What is the SMILES notation for iridium;5-methyl-2-phenylpyridine;3-pyridin-2-yl-2H-[1]benzofuro[2,3-b]pyridin-2-ide?
The canonical SMILES for iridium;5-methyl-2-phenylpyridine;3-pyridin-2-yl-2H-[1]benzofuro[2,3-b]pyridin-2-ide is Cc1ccc(-c2[c-]cccc2)nc1.[Ir].[c-]1nc2oc3ccccc3c2cc1-c1ccccn1.
What is the InChIKey of iridium;5-methyl-2-phenylpyridine;3-pyridin-2-yl-2H-[1]benzofuro[2,3-b]pyridin-2-ide?
The InChIKey is TYQPRPXZURSILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N2O.C12H10N.Ir/c1-2-7-15-12(5-1)13-9-11(10-18-16(13)19-15)14-6-3-4-8-17-14;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h1-9H;2-5,7-9H,1H3;/q2*-1;.
What are the key properties of iridium;5-methyl-2-phenylpyridine;3-pyridin-2-yl-2H-[1]benzofuro[2,3-b]pyridin-2-ide?
iridium;5-methyl-2-phenylpyridine;3-pyridin-2-yl-2H-[1]benzofuro[2,3-b]pyridin-2-ide 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;5-methyl-2-phenylpyridine;3-pyridin-2-yl-2H-[1]benzofuro[2,3-b]pyridin-2-ide is sourced from PubChem (CID 153485050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).