iridium(3+);1-phenylisoquinoline;bis(2-phenylpyridine)

C37H26IrN3 — CID 140815692

IUPACiridium(3+);1-phenylisoquinoline;bis(2-phenylpyridine)
SMILES[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C15H10N.2C11H8N.Ir/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-7,9-11H;2*1-6,8-9H;/q3*-1;+3
InChIKeyBCNCBHBSFCYAQI-UHFFFAOYSA-N
MW704.85 g/mol
LogP8.80
Rot. Bonds3

About iridium(3+);1-phenylisoquinoline;bis(2-phenylpyridine)

iridium(3+);1-phenylisoquinoline;bis(2-phenylpyridine) (PubChem CID 140815692) has the molecular formula C37H26IrN3 and a molecular weight of 704.85 g/mol. Its IUPAC name is iridium(3+);1-phenylisoquinoline;bis(2-phenylpyridine).

Molecular Properties

Compound Nameiridium(3+);1-phenylisoquinoline;bis(2-phenylpyridine)
PubChem CID140815692
Molecular FormulaC37H26IrN3
Molecular Weight704.85 g/mol
Exact Mass705.18
IUPAC Nameiridium(3+);1-phenylisoquinoline;bis(2-phenylpyridine)
SMILES[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C15H10N.2C11H8N.Ir/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-7,9-11H;2*1-6,8-9H;/q3*-1;+3
InChIKeyBCNCBHBSFCYAQI-UHFFFAOYSA-N
XLogP8.80
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.85
LogP ≤ 58.80
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

CID 158059987
CID 158059987
1-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;1-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]isoquinoline;tris(iridium);tris(1-phenylisoquinoline)
CID 159344194
iridium;tris(2-phenylpyridine)
CID 23386734
isoquinoline-1-carboxylic acid;2-phenylpyridine;platinum
CID 59015412
2-[3-[3-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;1-[3-[3-(3,5-diphenylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3-(3,5-diphenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;2-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]pyridine;tetrakis(iridium);tris(1-phenylisoquinoline);2-phenylpyridine
CID 157485736
bis(1-(4-ethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(2-phenylpyridine)
CID 159880437
bis(chloroiridium(2+));tetrakis(2-phenylpyridine)
CID 54724512
iridium(3+);1-methanidyl-2-phenylpyridin-1-ium;1-phenylisoquinoline
CID 155624636
chlorozinc(1+);2-phenylpyridine
CID 59773311
benzene;1-[3-(3-isoquinolin-1-yl-5-pyridin-2-ylbenzene-4-id-1-yl)-5-pyridin-2-ylbenzene-6-id-1-yl]isoquinoline;bis(platinum(2+))
CID 21024832
bromobenzene;iridium(3+);2-methylpyridine;bis(1-phenylisoquinoline)
CID 59336500
iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;1-phenylisoquinoline
CID 59621766

Frequently Asked Questions

What is the IUPAC name of iridium(3+);1-phenylisoquinoline;bis(2-phenylpyridine)?
The IUPAC name of iridium(3+);1-phenylisoquinoline;bis(2-phenylpyridine) (CID 140815692) is iridium(3+);1-phenylisoquinoline;bis(2-phenylpyridine).
What is the SMILES notation for iridium(3+);1-phenylisoquinoline;bis(2-phenylpyridine)?
The canonical SMILES for iridium(3+);1-phenylisoquinoline;bis(2-phenylpyridine) is [Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of iridium(3+);1-phenylisoquinoline;bis(2-phenylpyridine)?
The InChIKey is BCNCBHBSFCYAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N.2C11H8N.Ir/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-7,9-11H;2*1-6,8-9H;/q3*-1;+3.
What are the key properties of iridium(3+);1-phenylisoquinoline;bis(2-phenylpyridine)?
iridium(3+);1-phenylisoquinoline;bis(2-phenylpyridine) has a molecular weight of 704.85 g/mol, XLogP of 8.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);1-phenylisoquinoline;bis(2-phenylpyridine) is sourced from PubChem (CID 140815692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).