(2-hydroxyphenyl)-diphenylphosphanium;iridium;bis(1-phenylisoquinoline)

C48H36IrN2OP- — CID 59800383

IUPAC(2-hydroxyphenyl)-diphenylphosphanium;iridium;bis(1-phenylisoquinoline)
SMILESOc1ccccc1[PH+](c1ccccc1)c1ccccc1.[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C18H15OP.2C15H10N.Ir/c19-17-13-7-8-14-18(17)20(15-9-3-1-4-10-15)16-11-5-2-6-12-16;2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h1-14,19H;2*1-7,9-11H;/q;2*-1;/p+1
InChIKeyIKJNZHABOGMLRJ-UHFFFAOYSA-O
MW880.02 g/mol
LogP10.28
Rot. Bonds5

About (2-hydroxyphenyl)-diphenylphosphanium;iridium;bis(1-phenylisoquinoline)

(2-hydroxyphenyl)-diphenylphosphanium;iridium;bis(1-phenylisoquinoline) (PubChem CID 59800383) has the molecular formula C48H36IrN2OP- and a molecular weight of 880.02 g/mol. Its IUPAC name is (2-hydroxyphenyl)-diphenylphosphanium;iridium;bis(1-phenylisoquinoline).

Molecular Properties

Compound Name(2-hydroxyphenyl)-diphenylphosphanium;iridium;bis(1-phenylisoquinoline)
PubChem CID59800383
Molecular FormulaC48H36IrN2OP-
Molecular Weight880.02 g/mol
Exact Mass880.22
IUPAC Name(2-hydroxyphenyl)-diphenylphosphanium;iridium;bis(1-phenylisoquinoline)
SMILESOc1ccccc1[PH+](c1ccccc1)c1ccccc1.[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C18H15OP.2C15H10N.Ir/c19-17-13-7-8-14-18(17)20(15-9-3-1-4-10-15)16-11-5-2-6-12-16;2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h1-14,19H;2*1-7,9-11H;/q;2*-1;/p+1
InChIKeyIKJNZHABOGMLRJ-UHFFFAOYSA-O
XLogP10.28
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.02
LogP ≤ 510.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Fluoroform;tris(iridium);5-(2-methylphenyl)-2-phenylpyridine;2-(6-phenyl-3-pyridinyl)phenol;2-phenyl-4-[2-(trifluoromethyl)phenyl]pyridine
CID 159258322
Diphenyl(phenylmethyl)phosphanium;iridium(3+);bis(1-phenylisoquinoline)
CID 57827833
Bis(iridium);phenol;bis(2-phenylpyridine)
CID 58163256
Iridium;9-methyl-4-phenyl-9-[(6-phenyl-3-pyridinyl)methyl]-3,17-diazatricyclo[11.3.1.02,7]heptadeca-1(16),2(7),3,5,13(17),14-hexaene;phenol
CID 58203020
5,6-Dihydro-1,10-phenanthroline;iridium;phenol;2-(3-phenylbenzene-2-id-1-yl)pyridine
CID 58616243
2-Fluorophenol;1-(3-isoquinolin-1-yl-5-methylbenzene-2-id-1-yl)isoquinoline;platinum
CID 58636204
4-(4-Carbazol-9-ylhexan-2-yl)phenol;2-(3-methyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;platinum
CID 58850581
1-(3-Isoquinolin-1-yl-5-methylbenzene-2-id-1-yl)isoquinoline;4-phenylphenol;platinum
CID 58971446
1-(3-Isoquinolin-1-yl-5-methylbenzene-2-id-1-yl)isoquinoline;phenol;platinum
CID 58975612
iridium;bis(2-phenylpyridine);4-[2-(2H-pyrrol-2-ylmethylideneamino)ethyl]phenol
CID 59294188
Iridium(3+);bis(2-phenylpyridine);4-[2-(pyrrol-1-id-2-ylmethylideneamino)ethyl]phenol
CID 59294210
5-[5-(1-Hydroxypyridin-1-ium-2-yl)-2-methyl-2-[(6-phenyl-3-pyridinyl)methyl]pentyl]-2-phenylpyridine;iridium;phenol
CID 59307621

Frequently Asked Questions

What is the IUPAC name of (2-hydroxyphenyl)-diphenylphosphanium;iridium;bis(1-phenylisoquinoline)?
The IUPAC name of (2-hydroxyphenyl)-diphenylphosphanium;iridium;bis(1-phenylisoquinoline) (CID 59800383) is (2-hydroxyphenyl)-diphenylphosphanium;iridium;bis(1-phenylisoquinoline).
What is the SMILES notation for (2-hydroxyphenyl)-diphenylphosphanium;iridium;bis(1-phenylisoquinoline)?
The canonical SMILES for (2-hydroxyphenyl)-diphenylphosphanium;iridium;bis(1-phenylisoquinoline) is Oc1ccccc1[PH+](c1ccccc1)c1ccccc1.[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of (2-hydroxyphenyl)-diphenylphosphanium;iridium;bis(1-phenylisoquinoline)?
The InChIKey is IKJNZHABOGMLRJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H15OP.2C15H10N.Ir/c19-17-13-7-8-14-18(17)20(15-9-3-1-4-10-15)16-11-5-2-6-12-16;2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h1-14,19H;2*1-7,9-11H;/q;2*-1;/p+1.
What are the key properties of (2-hydroxyphenyl)-diphenylphosphanium;iridium;bis(1-phenylisoquinoline)?
(2-hydroxyphenyl)-diphenylphosphanium;iridium;bis(1-phenylisoquinoline) has a molecular weight of 880.02 g/mol, XLogP of 10.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxyphenyl)-diphenylphosphanium;iridium;bis(1-phenylisoquinoline) is sourced from PubChem (CID 59800383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).