iridium(3-);N-[(2S)-1-oxo-3-pyridin-4-yl-1-[(6-pyridin-2-yl-3-pyridinyl)methylamino]propan-2-yl]benzamide;bis(2-phenylquinoline)

C56H43IrN7O2-5 — CID 166513916

IUPACiridium(3-);N-[(2S)-1-oxo-3-pyridin-4-yl-1-[(6-pyridin-2-yl-3-pyridinyl)methylamino]propan-2-yl]benzamide;bis(2-phenylquinoline)
SMILESO=C(N[C@@H](Cc1ccncc1)C(=O)NCc1ccc(-c2ccccn2)nc1)c1ccccc1.[Ir-3].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1
InChIInChI=1S/C26H23N5O2.2C15H10N.Ir/c32-25(21-6-2-1-3-7-21)31-24(16-19-11-14-27-15-12-19)26(33)30-18-20-9-10-23(29-17-20)22-8-4-5-13-28-22;2*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;/h1-15,17,24H,16,18H2,(H,30,33)(H,31,32);2*1-6,8-11H;/q;2*-1;-3/t24-;;;/m0.../s1
InChIKeyQTZKANGCOSJTOO-VRMKZKMYSA-N
MW1038.22 g/mol
LogP10.60
Rot. Bonds10

About iridium(3-);N-[(2S)-1-oxo-3-pyridin-4-yl-1-[(6-pyridin-2-yl-3-pyridinyl)methylamino]propan-2-yl]benzamide;bis(2-phenylquinoline)

iridium(3-);N-[(2S)-1-oxo-3-pyridin-4-yl-1-[(6-pyridin-2-yl-3-pyridinyl)methylamino]propan-2-yl]benzamide;bis(2-phenylquinoline) (PubChem CID 166513916) has the molecular formula C56H43IrN7O2-5 and a molecular weight of 1038.22 g/mol. Its IUPAC name is iridium(3-);N-[(2S)-1-oxo-3-pyridin-4-yl-1-[(6-pyridin-2-yl-3-pyridinyl)methylamino]propan-2-yl]benzamide;bis(2-phenylquinoline).

Molecular Properties

Compound Nameiridium(3-);N-[(2S)-1-oxo-3-pyridin-4-yl-1-[(6-pyridin-2-yl-3-pyridinyl)methylamino]propan-2-yl]benzamide;bis(2-phenylquinoline)
PubChem CID166513916
Molecular FormulaC56H43IrN7O2-5
Molecular Weight1038.22 g/mol
Exact Mass1038.31
IUPAC Nameiridium(3-);N-[(2S)-1-oxo-3-pyridin-4-yl-1-[(6-pyridin-2-yl-3-pyridinyl)methylamino]propan-2-yl]benzamide;bis(2-phenylquinoline)
SMILESO=C(N[C@@H](Cc1ccncc1)C(=O)NCc1ccc(-c2ccccn2)nc1)c1ccccc1.[Ir-3].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1
InChIInChI=1S/C26H23N5O2.2C15H10N.Ir/c32-25(21-6-2-1-3-7-21)31-24(16-19-11-14-27-15-12-19)26(33)30-18-20-9-10-23(29-17-20)22-8-4-5-13-28-22;2*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;/h1-15,17,24H,16,18H2,(H,30,33)(H,31,32);2*1-6,8-11H;/q;2*-1;-3/t24-;;;/m0.../s1
InChIKeyQTZKANGCOSJTOO-VRMKZKMYSA-N
XLogP10.60
TPSA122.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001038.22
LogP ≤ 510.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze iridium(3-);N-[(2S)-1-oxo-3-pyridin-4-yl-1-[(6-pyridin-2-yl-3-pyridinyl)methylamino]propan-2-yl]benzamide;bis(2-phenylquinoline) with MolForge

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Related Compounds

GR 94800
CID 5487475
5-[2-[4-[2-(1~{h}-Indol-3-Yl)ethyl]piperazin-1-Yl]phenyl]-~{n}-(3-Pyrrolidin-1-Ylpropyl)pyridine-3-Carboxamide
CID 122705799
Tacrine-indole hybrid derivative 2
CID 118717425
Bz-Ala-Ala-Trp-Phe-Pro-Pro-Nle-NH2
CID 44302816
(R)-Quinoline-3-carboxylic acid [1-dipentylcarbamoyl-2-(1H-indol-3-yl)-ethyl]-amide
CID 15104594
N-[(2R)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]isoquinoline-3-carboxamide
CID 15104617
Quinoline-3-carboxylic acid [1-benzylcarbamoyl-2-(1H-indol-3-yl)-ethyl]-amide
CID 15104626
1-[4-[4-[4-[2-(3-methyl-1H-indol-5-yl)-6-phenylpyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 49798384
1-[4-[4-[4-[2-(3-fluorophenyl)-6-(1H-indol-5-yl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 49798388
1-[4-[4-[4-[2-(4-fluorophenyl)-6-(1H-indol-5-yl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 49798389
1-[4-[4-[4-[2-(1H-indol-5-yl)-6-(4-methylphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 49798391
1-[4-[4-[4-[2-(1H-indol-5-yl)-6-phenylpyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 49798424

Frequently Asked Questions

What is the IUPAC name of iridium(3-);N-[(2S)-1-oxo-3-pyridin-4-yl-1-[(6-pyridin-2-yl-3-pyridinyl)methylamino]propan-2-yl]benzamide;bis(2-phenylquinoline)?
The IUPAC name of iridium(3-);N-[(2S)-1-oxo-3-pyridin-4-yl-1-[(6-pyridin-2-yl-3-pyridinyl)methylamino]propan-2-yl]benzamide;bis(2-phenylquinoline) (CID 166513916) is iridium(3-);N-[(2S)-1-oxo-3-pyridin-4-yl-1-[(6-pyridin-2-yl-3-pyridinyl)methylamino]propan-2-yl]benzamide;bis(2-phenylquinoline).
What is the SMILES notation for iridium(3-);N-[(2S)-1-oxo-3-pyridin-4-yl-1-[(6-pyridin-2-yl-3-pyridinyl)methylamino]propan-2-yl]benzamide;bis(2-phenylquinoline)?
The canonical SMILES for iridium(3-);N-[(2S)-1-oxo-3-pyridin-4-yl-1-[(6-pyridin-2-yl-3-pyridinyl)methylamino]propan-2-yl]benzamide;bis(2-phenylquinoline) is O=C(N[C@@H](Cc1ccncc1)C(=O)NCc1ccc(-c2ccccn2)nc1)c1ccccc1.[Ir-3].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1.
What is the InChIKey of iridium(3-);N-[(2S)-1-oxo-3-pyridin-4-yl-1-[(6-pyridin-2-yl-3-pyridinyl)methylamino]propan-2-yl]benzamide;bis(2-phenylquinoline)?
The InChIKey is QTZKANGCOSJTOO-VRMKZKMYSA-N. The full InChI is InChI=1S/C26H23N5O2.2C15H10N.Ir/c32-25(21-6-2-1-3-7-21)31-24(16-19-11-14-27-15-12-19)26(33)30-18-20-9-10-23(29-17-20)22-8-4-5-13-28-22;2*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;/h1-15,17,24H,16,18H2,(H,30,33)(H,31,32);2*1-6,8-11H;/q;2*-1;-3/t24-;;;/m0.../s1.
What are the key properties of iridium(3-);N-[(2S)-1-oxo-3-pyridin-4-yl-1-[(6-pyridin-2-yl-3-pyridinyl)methylamino]propan-2-yl]benzamide;bis(2-phenylquinoline)?
iridium(3-);N-[(2S)-1-oxo-3-pyridin-4-yl-1-[(6-pyridin-2-yl-3-pyridinyl)methylamino]propan-2-yl]benzamide;bis(2-phenylquinoline) has a molecular weight of 1038.22 g/mol, XLogP of 10.60, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3-);N-[(2S)-1-oxo-3-pyridin-4-yl-1-[(6-pyridin-2-yl-3-pyridinyl)methylamino]propan-2-yl]benzamide;bis(2-phenylquinoline) is sourced from PubChem (CID 166513916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).