1,5-diphenylpentane-1,3-diol;iridium;bis(2-phenylpyridine)

C39H36IrN2O2-2 — CID 59386525

IUPAC1,5-diphenylpentane-1,3-diol;iridium;bis(2-phenylpyridine)
SMILESOC(CCc1ccccc1)CC(O)c1ccccc1.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C17H20O2.2C11H8N.Ir/c18-16(12-11-14-7-3-1-4-8-14)13-17(19)15-9-5-2-6-10-15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-10,16-19H,11-13H2;2*1-6,8-9H;/q;2*-1;
InChIKeyYHKKEIXGDOPFCV-UHFFFAOYSA-N
MW756.95 g/mol
LogP8.20
Rot. Bonds8

About 1,5-diphenylpentane-1,3-diol;iridium;bis(2-phenylpyridine)

1,5-diphenylpentane-1,3-diol;iridium;bis(2-phenylpyridine) (PubChem CID 59386525) has the molecular formula C39H36IrN2O2-2 and a molecular weight of 756.95 g/mol. Its IUPAC name is 1,5-diphenylpentane-1,3-diol;iridium;bis(2-phenylpyridine).

Molecular Properties

Compound Name1,5-diphenylpentane-1,3-diol;iridium;bis(2-phenylpyridine)
PubChem CID59386525
Molecular FormulaC39H36IrN2O2-2
Molecular Weight756.95 g/mol
Exact Mass757.24
IUPAC Name1,5-diphenylpentane-1,3-diol;iridium;bis(2-phenylpyridine)
SMILESOC(CCc1ccccc1)CC(O)c1ccccc1.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C17H20O2.2C11H8N.Ir/c18-16(12-11-14-7-3-1-4-8-14)13-17(19)15-9-5-2-6-10-15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-10,16-19H,11-13H2;2*1-6,8-9H;/q;2*-1;
InChIKeyYHKKEIXGDOPFCV-UHFFFAOYSA-N
XLogP8.20
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.95
LogP ≤ 58.20
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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(7) Ti(OPy)2(DPE)2
CID 139128837
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CID 47054907
(1R)-1-(3-fluorophenyl)-2-[(1R)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanol
CID 52348984
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Frequently Asked Questions

What is the IUPAC name of 1,5-diphenylpentane-1,3-diol;iridium;bis(2-phenylpyridine)?
The IUPAC name of 1,5-diphenylpentane-1,3-diol;iridium;bis(2-phenylpyridine) (CID 59386525) is 1,5-diphenylpentane-1,3-diol;iridium;bis(2-phenylpyridine).
What is the SMILES notation for 1,5-diphenylpentane-1,3-diol;iridium;bis(2-phenylpyridine)?
The canonical SMILES for 1,5-diphenylpentane-1,3-diol;iridium;bis(2-phenylpyridine) is OC(CCc1ccccc1)CC(O)c1ccccc1.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 1,5-diphenylpentane-1,3-diol;iridium;bis(2-phenylpyridine)?
The InChIKey is YHKKEIXGDOPFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2.2C11H8N.Ir/c18-16(12-11-14-7-3-1-4-8-14)13-17(19)15-9-5-2-6-10-15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-10,16-19H,11-13H2;2*1-6,8-9H;/q;2*-1;.
What are the key properties of 1,5-diphenylpentane-1,3-diol;iridium;bis(2-phenylpyridine)?
1,5-diphenylpentane-1,3-diol;iridium;bis(2-phenylpyridine) has a molecular weight of 756.95 g/mol, XLogP of 8.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diphenylpentane-1,3-diol;iridium;bis(2-phenylpyridine) is sourced from PubChem (CID 59386525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).