2-(1,3-benzoxazol-2-yl)phenol;iridium;bis(1-phenylisoquinoline)

C43H29IrN3O2-2 — CID 139258425

IUPAC2-(1,3-benzoxazol-2-yl)phenol;iridium;bis(1-phenylisoquinoline)
SMILESOc1ccccc1-c1nc2ccccc2o1.[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/2C15H10N.C13H9NO2.Ir/c2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;/h2*1-7,9-11H;1-8,15H;/q2*-1;;
InChIKeyYLCGGOOGIMRWGJ-UHFFFAOYSA-N
MW811.94 g/mol
LogP10.60
Rot. Bonds3

About 2-(1,3-benzoxazol-2-yl)phenol;iridium;bis(1-phenylisoquinoline)

2-(1,3-benzoxazol-2-yl)phenol;iridium;bis(1-phenylisoquinoline) (PubChem CID 139258425) has the molecular formula C43H29IrN3O2-2 and a molecular weight of 811.94 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)phenol;iridium;bis(1-phenylisoquinoline).

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-yl)phenol;iridium;bis(1-phenylisoquinoline)
PubChem CID139258425
Molecular FormulaC43H29IrN3O2-2
Molecular Weight811.94 g/mol
Exact Mass812.19
IUPAC Name2-(1,3-benzoxazol-2-yl)phenol;iridium;bis(1-phenylisoquinoline)
SMILESOc1ccccc1-c1nc2ccccc2o1.[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/2C15H10N.C13H9NO2.Ir/c2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;/h2*1-7,9-11H;1-8,15H;/q2*-1;;
InChIKeyYLCGGOOGIMRWGJ-UHFFFAOYSA-N
XLogP10.60
TPSA72.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.94
LogP ≤ 510.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Benzooxazol-2-yl-5-[(pyridin-3-ylmethyl)-amino]-phenol
CID 629034
2-[2-[(2-Methylphenyl)methoxy]phenyl]-[1,3]oxazolo[5,4-b]pyridine
CID 137653460
2-[2-[(2,6-Dimethylphenyl)methoxy]phenyl]-[1,3]oxazolo[5,4-b]pyridine
CID 137654885
4-(1,3-Benzoxazol-2-yl)quinoline
CID 618687
2-[2-[(2-Ethylphenyl)methoxy]phenyl]-[1,3]oxazolo[5,4-b]pyridine
CID 137648870
2-[2-(Pyridin-2-ylmethoxy)phenyl]-[1,3]oxazolo[5,4-b]pyridine
CID 137638650
4-[5-(4-Methoxyphenyl)-1,3-oxazol-2-yl]-2-methylquinolin-3-ol
CID 686450
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2,4-dihydroxy-N-(pyridin-3-ylmethyl)benzamide
CID 127024274
1-[2-(1,3-Benzoxazol-2-yl)phenoxy]-3-(2-pyridin-3-ylpyrrolidin-1-yl)propan-2-ol
CID 24778194
6-Fluoro-2-[3,4,5-trifluoro-2-[(2-methylpropan-2-yl)oxy]-6-pyridin-2-ylphenyl]-1,3-benzoxazole
CID 139040790
4-[(1E)-2-(2-hydroxyphenyl)-1-azavinyl]-2-(5-ethylbenzoxazol-2-yl)phenol
CID 1125902
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]nicotinamide
CID 4516930

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yl)phenol;iridium;bis(1-phenylisoquinoline)?
The IUPAC name of 2-(1,3-benzoxazol-2-yl)phenol;iridium;bis(1-phenylisoquinoline) (CID 139258425) is 2-(1,3-benzoxazol-2-yl)phenol;iridium;bis(1-phenylisoquinoline).
What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)phenol;iridium;bis(1-phenylisoquinoline)?
The canonical SMILES for 2-(1,3-benzoxazol-2-yl)phenol;iridium;bis(1-phenylisoquinoline) is Oc1ccccc1-c1nc2ccccc2o1.[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of 2-(1,3-benzoxazol-2-yl)phenol;iridium;bis(1-phenylisoquinoline)?
The InChIKey is YLCGGOOGIMRWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H10N.C13H9NO2.Ir/c2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;/h2*1-7,9-11H;1-8,15H;/q2*-1;;.
What are the key properties of 2-(1,3-benzoxazol-2-yl)phenol;iridium;bis(1-phenylisoquinoline)?
2-(1,3-benzoxazol-2-yl)phenol;iridium;bis(1-phenylisoquinoline) has a molecular weight of 811.94 g/mol, XLogP of 10.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-yl)phenol;iridium;bis(1-phenylisoquinoline) is sourced from PubChem (CID 139258425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).