dichloromethane;iridium(3+);2-(phenyliminomethyl)phenolate;bis(2-phenylpyridine)

C36H28Cl2IrN3O — CID 139088066

IUPACdichloromethane;iridium(3+);2-(phenyliminomethyl)phenolate;bis(2-phenylpyridine)
SMILESClCCl.[Ir+3].[O-]c1ccccc1/C=N/c1ccccc1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C13H11NO.2C11H8N.CH2Cl2.Ir/c15-13-9-5-4-6-11(13)10-14-12-7-2-1-3-8-12;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2-1-3;/h1-10,15H;2*1-6,8-9H;1H2;/q;2*-1;;+3/p-1/b14-10+;;;;
InChIKeyVPIUOKSPGOWGHB-YOCKTNRLSA-M
MW781.76 g/mol
LogP9.03
Rot. Bonds4

About dichloromethane;iridium(3+);2-(phenyliminomethyl)phenolate;bis(2-phenylpyridine)

dichloromethane;iridium(3+);2-(phenyliminomethyl)phenolate;bis(2-phenylpyridine) (PubChem CID 139088066) has the molecular formula C36H28Cl2IrN3O and a molecular weight of 781.76 g/mol. Its IUPAC name is dichloromethane;iridium(3+);2-(phenyliminomethyl)phenolate;bis(2-phenylpyridine).

Molecular Properties

Compound Namedichloromethane;iridium(3+);2-(phenyliminomethyl)phenolate;bis(2-phenylpyridine)
PubChem CID139088066
Molecular FormulaC36H28Cl2IrN3O
Molecular Weight781.76 g/mol
Exact Mass781.12
IUPAC Namedichloromethane;iridium(3+);2-(phenyliminomethyl)phenolate;bis(2-phenylpyridine)
SMILESClCCl.[Ir+3].[O-]c1ccccc1/C=N/c1ccccc1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C13H11NO.2C11H8N.CH2Cl2.Ir/c15-13-9-5-4-6-11(13)10-14-12-7-2-1-3-8-12;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2-1-3;/h1-10,15H;2*1-6,8-9H;1H2;/q;2*-1;;+3/p-1/b14-10+;;;;
InChIKeyVPIUOKSPGOWGHB-YOCKTNRLSA-M
XLogP9.03
TPSA61.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.76
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Beryllium;2-pyridin-2-ylphenolate
CID 100943966
Bis(4-chloro-2-(pyridin-2-ylmethyliminomethyl)phenolate);nickel(2+)
CID 24193982
dizinc;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;dicyanate
CID 139041445
dizinc;2-[[(S)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate;2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate;dicyanate
CID 139041446
Chloroform;bis(4-methylphenolate);platinum(2+);2-pyridin-2-ylpyridine
CID 139044462
Cobalt(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;bis(pyridine);tetraphenylboranuide
CID 139057499
[2,2'-{1,2-Phenylenebis(nitrilomethylylidyne)}diphenolato-kappa^4^O,N,N',O'](pyridine-kappaN)zinc(II)
CID 139072073
1385 MS4 [Co(salophen)(py)2]ClO4
CID 139076984
{[N-(5-(phenyldiazenyl)salicylidene](2, 2'-bipyridine)}Copper(II)
CID 139077492
Dichloromethane;iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);isoselenocyanate
CID 139120327
ZINC;tris(dichloromethane);bis(2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenolate);hydrate
CID 139126773
Chloroform;bis(2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenolate);nickel(2+)
CID 139126774

Frequently Asked Questions

What is the IUPAC name of dichloromethane;iridium(3+);2-(phenyliminomethyl)phenolate;bis(2-phenylpyridine)?
The IUPAC name of dichloromethane;iridium(3+);2-(phenyliminomethyl)phenolate;bis(2-phenylpyridine) (CID 139088066) is dichloromethane;iridium(3+);2-(phenyliminomethyl)phenolate;bis(2-phenylpyridine).
What is the SMILES notation for dichloromethane;iridium(3+);2-(phenyliminomethyl)phenolate;bis(2-phenylpyridine)?
The canonical SMILES for dichloromethane;iridium(3+);2-(phenyliminomethyl)phenolate;bis(2-phenylpyridine) is ClCCl.[Ir+3].[O-]c1ccccc1/C=N/c1ccccc1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of dichloromethane;iridium(3+);2-(phenyliminomethyl)phenolate;bis(2-phenylpyridine)?
The InChIKey is VPIUOKSPGOWGHB-YOCKTNRLSA-M. The full InChI is InChI=1S/C13H11NO.2C11H8N.CH2Cl2.Ir/c15-13-9-5-4-6-11(13)10-14-12-7-2-1-3-8-12;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2-1-3;/h1-10,15H;2*1-6,8-9H;1H2;/q;2*-1;;+3/p-1/b14-10+;;;;.
What are the key properties of dichloromethane;iridium(3+);2-(phenyliminomethyl)phenolate;bis(2-phenylpyridine)?
dichloromethane;iridium(3+);2-(phenyliminomethyl)phenolate;bis(2-phenylpyridine) has a molecular weight of 781.76 g/mol, XLogP of 9.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;iridium(3+);2-(phenyliminomethyl)phenolate;bis(2-phenylpyridine) is sourced from PubChem (CID 139088066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).