iridium(3+);phenylbenzene;10-pyridin-2-yl-1H-phenoxazin-1-ide

C29H19IrN2O — CID 23569953

IUPACiridium(3+);phenylbenzene;10-pyridin-2-yl-1H-phenoxazin-1-ide
SMILES[Ir+3].[c-]1cccc2c1N(c1ccccn1)c1ccccc1O2.[c-]1ccccc1-c1[c-]cccc1
InChIInChI=1S/C17H11N2O.C12H8.Ir/c1-3-9-15-13(7-1)19(17-11-5-6-12-18-17)14-8-2-4-10-16(14)20-15;1-3-7-11(8-4-1)12-9-5-2-6-10-12;/h1-7,9-12H;1-7,9H;/q-1;-2;+3
InChIKeyKJTPMMALRTVGKT-UHFFFAOYSA-N
MW603.70 g/mol
LogP7.41
Rot. Bonds2

About iridium(3+);phenylbenzene;10-pyridin-2-yl-1H-phenoxazin-1-ide

iridium(3+);phenylbenzene;10-pyridin-2-yl-1H-phenoxazin-1-ide (PubChem CID 23569953) has the molecular formula C29H19IrN2O and a molecular weight of 603.70 g/mol. Its IUPAC name is iridium(3+);phenylbenzene;10-pyridin-2-yl-1H-phenoxazin-1-ide.

Molecular Properties

Compound Nameiridium(3+);phenylbenzene;10-pyridin-2-yl-1H-phenoxazin-1-ide
PubChem CID23569953
Molecular FormulaC29H19IrN2O
Molecular Weight603.70 g/mol
Exact Mass604.11
IUPAC Nameiridium(3+);phenylbenzene;10-pyridin-2-yl-1H-phenoxazin-1-ide
SMILES[Ir+3].[c-]1cccc2c1N(c1ccccn1)c1ccccc1O2.[c-]1ccccc1-c1[c-]cccc1
InChIInChI=1S/C17H11N2O.C12H8.Ir/c1-3-9-15-13(7-1)19(17-11-5-6-12-18-17)14-8-2-4-10-16(14)20-15;1-3-7-11(8-4-1)12-9-5-2-6-10-12;/h1-7,9-12H;1-7,9H;/q-1;-2;+3
InChIKeyKJTPMMALRTVGKT-UHFFFAOYSA-N
XLogP7.41
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.70
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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(3+);phenylbenzene;10-pyridin-2-yl-1H-phenoxazin-1-ide?
The IUPAC name of iridium(3+);phenylbenzene;10-pyridin-2-yl-1H-phenoxazin-1-ide (CID 23569953) is iridium(3+);phenylbenzene;10-pyridin-2-yl-1H-phenoxazin-1-ide.
What is the SMILES notation for iridium(3+);phenylbenzene;10-pyridin-2-yl-1H-phenoxazin-1-ide?
The canonical SMILES for iridium(3+);phenylbenzene;10-pyridin-2-yl-1H-phenoxazin-1-ide is [Ir+3].[c-]1cccc2c1N(c1ccccn1)c1ccccc1O2.[c-]1ccccc1-c1[c-]cccc1.
What is the InChIKey of iridium(3+);phenylbenzene;10-pyridin-2-yl-1H-phenoxazin-1-ide?
The InChIKey is KJTPMMALRTVGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N2O.C12H8.Ir/c1-3-9-15-13(7-1)19(17-11-5-6-12-18-17)14-8-2-4-10-16(14)20-15;1-3-7-11(8-4-1)12-9-5-2-6-10-12;/h1-7,9-12H;1-7,9H;/q-1;-2;+3.
What are the key properties of iridium(3+);phenylbenzene;10-pyridin-2-yl-1H-phenoxazin-1-ide?
iridium(3+);phenylbenzene;10-pyridin-2-yl-1H-phenoxazin-1-ide has a molecular weight of 603.70 g/mol, XLogP of 7.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);phenylbenzene;10-pyridin-2-yl-1H-phenoxazin-1-ide is sourced from PubChem (CID 23569953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).