iridium;5-phenyl-1-phenylimidazo[5,1-b][1,3]benzoxazole

C21H13IrN2O- — CID 166570739

IUPACiridium;5-phenyl-1-phenylimidazo[5,1-b][1,3]benzoxazole
SMILES[Ir].[c-]1ccccc1-c1ncc2oc3c(-c4ccccc4)cccc3n12
InChIInChI=1S/C21H13N2O.Ir/c1-3-8-15(9-4-1)17-12-7-13-18-20(17)24-19-14-22-21(23(18)19)16-10-5-2-6-11-16;/h1-10,12-14H;/q-1;
InChIKeyBAVJPHIBPSZGQV-UHFFFAOYSA-N
MW501.57 g/mol
LogP5.21
Rot. Bonds2

About iridium;5-phenyl-1-phenylimidazo[5,1-b][1,3]benzoxazole

iridium;5-phenyl-1-phenylimidazo[5,1-b][1,3]benzoxazole (PubChem CID 166570739) has the molecular formula C21H13IrN2O- and a molecular weight of 501.57 g/mol. Its IUPAC name is iridium;5-phenyl-1-phenylimidazo[5,1-b][1,3]benzoxazole.

Molecular Properties

Compound Nameiridium;5-phenyl-1-phenylimidazo[5,1-b][1,3]benzoxazole
PubChem CID166570739
Molecular FormulaC21H13IrN2O-
Molecular Weight501.57 g/mol
Exact Mass502.07
IUPAC Nameiridium;5-phenyl-1-phenylimidazo[5,1-b][1,3]benzoxazole
SMILES[Ir].[c-]1ccccc1-c1ncc2oc3c(-c4ccccc4)cccc3n12
InChIInChI=1S/C21H13N2O.Ir/c1-3-8-15(9-4-1)17-12-7-13-18-20(17)24-19-14-22-21(23(18)19)16-10-5-2-6-11-16;/h1-10,12-14H;/q-1;
InChIKeyBAVJPHIBPSZGQV-UHFFFAOYSA-N
XLogP5.21
TPSA30.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.57
LogP ≤ 55.21
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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Related Compounds

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CID 166570510
4-(2-deuteriopropan-2-yl)-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;1-(2,6-dimethylphenyl)-2-phenylbenzimidazole;iridium
CID 177076077
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CID 153426888
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CID 58163092
iridium;2-methyl-3-phenyl-6-phenylpyridine
CID 58435059
iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-phenyl-5-propan-2-ylpyridine
CID 164797977
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Frequently Asked Questions

What is the IUPAC name of iridium;5-phenyl-1-phenylimidazo[5,1-b][1,3]benzoxazole?
The IUPAC name of iridium;5-phenyl-1-phenylimidazo[5,1-b][1,3]benzoxazole (CID 166570739) is iridium;5-phenyl-1-phenylimidazo[5,1-b][1,3]benzoxazole.
What is the SMILES notation for iridium;5-phenyl-1-phenylimidazo[5,1-b][1,3]benzoxazole?
The canonical SMILES for iridium;5-phenyl-1-phenylimidazo[5,1-b][1,3]benzoxazole is [Ir].[c-]1ccccc1-c1ncc2oc3c(-c4ccccc4)cccc3n12.
What is the InChIKey of iridium;5-phenyl-1-phenylimidazo[5,1-b][1,3]benzoxazole?
The InChIKey is BAVJPHIBPSZGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N2O.Ir/c1-3-8-15(9-4-1)17-12-7-13-18-20(17)24-19-14-22-21(23(18)19)16-10-5-2-6-11-16;/h1-10,12-14H;/q-1;.
What are the key properties of iridium;5-phenyl-1-phenylimidazo[5,1-b][1,3]benzoxazole?
iridium;5-phenyl-1-phenylimidazo[5,1-b][1,3]benzoxazole has a molecular weight of 501.57 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;5-phenyl-1-phenylimidazo[5,1-b][1,3]benzoxazole is sourced from PubChem (CID 166570739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).