iridium;2-phenyl-3,4-dihydropyridine;bis(2-phenylpyridine)

C33H26IrN3-3 — CID 20749483

IUPACiridium;2-phenyl-3,4-dihydropyridine;bis(2-phenylpyridine)
SMILES[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1C1=NC=CCC1
InChIInChI=1S/C11H10N.2C11H8N.Ir/c3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-3,5-6,9H,4,8H2;2*1-6,8-9H;/q3*-1;
InChIKeyDOKVTMLSJQOZPD-UHFFFAOYSA-N
MW656.81 g/mol
LogP7.68
Rot. Bonds3

About iridium;2-phenyl-3,4-dihydropyridine;bis(2-phenylpyridine)

iridium;2-phenyl-3,4-dihydropyridine;bis(2-phenylpyridine) (PubChem CID 20749483) has the molecular formula C33H26IrN3-3 and a molecular weight of 656.81 g/mol. Its IUPAC name is iridium;2-phenyl-3,4-dihydropyridine;bis(2-phenylpyridine).

Molecular Properties

Compound Nameiridium;2-phenyl-3,4-dihydropyridine;bis(2-phenylpyridine)
PubChem CID20749483
Molecular FormulaC33H26IrN3-3
Molecular Weight656.81 g/mol
Exact Mass657.18
IUPAC Nameiridium;2-phenyl-3,4-dihydropyridine;bis(2-phenylpyridine)
SMILES[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1C1=NC=CCC1
InChIInChI=1S/C11H10N.2C11H8N.Ir/c3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-3,5-6,9H,4,8H2;2*1-6,8-9H;/q3*-1;
InChIKeyDOKVTMLSJQOZPD-UHFFFAOYSA-N
XLogP7.68
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.81
LogP ≤ 57.68
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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Frequently Asked Questions

What is the IUPAC name of iridium;2-phenyl-3,4-dihydropyridine;bis(2-phenylpyridine)?
The IUPAC name of iridium;2-phenyl-3,4-dihydropyridine;bis(2-phenylpyridine) (CID 20749483) is iridium;2-phenyl-3,4-dihydropyridine;bis(2-phenylpyridine).
What is the SMILES notation for iridium;2-phenyl-3,4-dihydropyridine;bis(2-phenylpyridine)?
The canonical SMILES for iridium;2-phenyl-3,4-dihydropyridine;bis(2-phenylpyridine) is [Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1C1=NC=CCC1.
What is the InChIKey of iridium;2-phenyl-3,4-dihydropyridine;bis(2-phenylpyridine)?
The InChIKey is DOKVTMLSJQOZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N.2C11H8N.Ir/c3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-3,5-6,9H,4,8H2;2*1-6,8-9H;/q3*-1;.
What are the key properties of iridium;2-phenyl-3,4-dihydropyridine;bis(2-phenylpyridine)?
iridium;2-phenyl-3,4-dihydropyridine;bis(2-phenylpyridine) has a molecular weight of 656.81 g/mol, XLogP of 7.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-phenyl-3,4-dihydropyridine;bis(2-phenylpyridine) is sourced from PubChem (CID 20749483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).