1,3-diphenylpropane-1,3-diol;iridium;bis(2-phenylpyridine)

C37H32IrN2O2-2 — CID 59748589

IUPAC1,3-diphenylpropane-1,3-diol;iridium;bis(2-phenylpyridine)
SMILESOC(CC(O)c1ccccc1)c1ccccc1.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C15H16O2.2C11H8N.Ir/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-10,14-17H,11H2;2*1-6,8-9H;/q;2*-1;
InChIKeyUDEDGTWQPHMLPS-UHFFFAOYSA-N
MW728.89 g/mol
LogP7.94
Rot. Bonds6

About 1,3-diphenylpropane-1,3-diol;iridium;bis(2-phenylpyridine)

1,3-diphenylpropane-1,3-diol;iridium;bis(2-phenylpyridine) (PubChem CID 59748589) has the molecular formula C37H32IrN2O2-2 and a molecular weight of 728.89 g/mol. Its IUPAC name is 1,3-diphenylpropane-1,3-diol;iridium;bis(2-phenylpyridine).

Molecular Properties

Compound Name1,3-diphenylpropane-1,3-diol;iridium;bis(2-phenylpyridine)
PubChem CID59748589
Molecular FormulaC37H32IrN2O2-2
Molecular Weight728.89 g/mol
Exact Mass729.21
IUPAC Name1,3-diphenylpropane-1,3-diol;iridium;bis(2-phenylpyridine)
SMILESOC(CC(O)c1ccccc1)c1ccccc1.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C15H16O2.2C11H8N.Ir/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-10,14-17H,11H2;2*1-6,8-9H;/q;2*-1;
InChIKeyUDEDGTWQPHMLPS-UHFFFAOYSA-N
XLogP7.94
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.89
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,3-diphenylpropane-1,3-diol;iridium;bis(2-phenylpyridine)?
The IUPAC name of 1,3-diphenylpropane-1,3-diol;iridium;bis(2-phenylpyridine) (CID 59748589) is 1,3-diphenylpropane-1,3-diol;iridium;bis(2-phenylpyridine).
What is the SMILES notation for 1,3-diphenylpropane-1,3-diol;iridium;bis(2-phenylpyridine)?
The canonical SMILES for 1,3-diphenylpropane-1,3-diol;iridium;bis(2-phenylpyridine) is OC(CC(O)c1ccccc1)c1ccccc1.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 1,3-diphenylpropane-1,3-diol;iridium;bis(2-phenylpyridine)?
The InChIKey is UDEDGTWQPHMLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2.2C11H8N.Ir/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-10,14-17H,11H2;2*1-6,8-9H;/q;2*-1;.
What are the key properties of 1,3-diphenylpropane-1,3-diol;iridium;bis(2-phenylpyridine)?
1,3-diphenylpropane-1,3-diol;iridium;bis(2-phenylpyridine) has a molecular weight of 728.89 g/mol, XLogP of 7.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diphenylpropane-1,3-diol;iridium;bis(2-phenylpyridine) is sourced from PubChem (CID 59748589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).