iridium(3+);bis(3-phenylisoquinoline);4-phenyl-2-phenylpyridine

C47H32IrN3 — CID 59773312

IUPACiridium(3+);bis(3-phenylisoquinoline);4-phenyl-2-phenylpyridine
SMILES[Ir+3].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1cc2ccccc2cn1
InChIInChI=1S/C17H12N.2C15H10N.Ir/c1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;2*1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;/h1-9,11-13H;2*1-6,8-11H;/q3*-1;+3
InChIKeyAELJJDJTAPUVTQ-UHFFFAOYSA-N
MW831.01 g/mol
LogP11.62
Rot. Bonds4

About iridium(3+);bis(3-phenylisoquinoline);4-phenyl-2-phenylpyridine

iridium(3+);bis(3-phenylisoquinoline);4-phenyl-2-phenylpyridine (PubChem CID 59773312) has the molecular formula C47H32IrN3 and a molecular weight of 831.01 g/mol. Its IUPAC name is iridium(3+);bis(3-phenylisoquinoline);4-phenyl-2-phenylpyridine.

Molecular Properties

Compound Nameiridium(3+);bis(3-phenylisoquinoline);4-phenyl-2-phenylpyridine
PubChem CID59773312
Molecular FormulaC47H32IrN3
Molecular Weight831.01 g/mol
Exact Mass831.22
IUPAC Nameiridium(3+);bis(3-phenylisoquinoline);4-phenyl-2-phenylpyridine
SMILES[Ir+3].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1cc2ccccc2cn1
InChIInChI=1S/C17H12N.2C15H10N.Ir/c1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;2*1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;/h1-9,11-13H;2*1-6,8-11H;/q3*-1;+3
InChIKeyAELJJDJTAPUVTQ-UHFFFAOYSA-N
XLogP11.62
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.01
LogP ≤ 511.62
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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Related Compounds

1-(2-(1-Benzylpiperidin-4-yl)ethyl)isoquinoline
CID 9996767
1-Pentyl-3-[(1-pentylindol-1-ium-3-ylidene)-(1-pentylindol-3-yl)methyl]indole
CID 52948379
4-((6-Phenylpyridin-3-yl)methyl)isoquinoline
CID 57330011
4-[2-(2,2-Dipyridin-3-ylethyl)phenyl]isoquinoline
CID 66829485
5-(9-Pyrido[4,3-b]indol-5-ylnonyl)pyrido[4,3-b]indole
CID 122186421
3,3'-(Propane-1,3-diyl)diisoquinoline
CID 11141061
2-Methyl-1-[[2-[(2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide
CID 23630599
2-Methyl-1-[[3-[(2-methyl-8-propan-2-ylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-8-propan-2-ylisoquinolin-2-ium diiodide
CID 57401348
2-Methyl-4-[6-(1-methylindol-3-yl)-2-pyridinyl]quinoline
CID 162651759
1-Pyridin-3-yl-9-[6-(1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)hexyl]pyrido[3,4-b]indole
CID 71539945
1,3-Bis-N-phenylpiperazinomethyl-2-phenylpyrrocoline
CID 42872
Tris(2-phenylpyridine)iridium
CID 45358635

Frequently Asked Questions

What is the IUPAC name of iridium(3+);bis(3-phenylisoquinoline);4-phenyl-2-phenylpyridine?
The IUPAC name of iridium(3+);bis(3-phenylisoquinoline);4-phenyl-2-phenylpyridine (CID 59773312) is iridium(3+);bis(3-phenylisoquinoline);4-phenyl-2-phenylpyridine.
What is the SMILES notation for iridium(3+);bis(3-phenylisoquinoline);4-phenyl-2-phenylpyridine?
The canonical SMILES for iridium(3+);bis(3-phenylisoquinoline);4-phenyl-2-phenylpyridine is [Ir+3].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1cc2ccccc2cn1.
What is the InChIKey of iridium(3+);bis(3-phenylisoquinoline);4-phenyl-2-phenylpyridine?
The InChIKey is AELJJDJTAPUVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N.2C15H10N.Ir/c1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;2*1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;/h1-9,11-13H;2*1-6,8-11H;/q3*-1;+3.
What are the key properties of iridium(3+);bis(3-phenylisoquinoline);4-phenyl-2-phenylpyridine?
iridium(3+);bis(3-phenylisoquinoline);4-phenyl-2-phenylpyridine has a molecular weight of 831.01 g/mol, XLogP of 11.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);bis(3-phenylisoquinoline);4-phenyl-2-phenylpyridine is sourced from PubChem (CID 59773312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).