iridium;tris(2-phenyl-1H-isoquinoline)

C45H39IrN3 — CID 158402559

IUPACiridium;tris(2-phenyl-1H-isoquinoline)
SMILESC1=CN(c2ccccc2)Cc2ccccc21.C1=CN(c2ccccc2)Cc2ccccc21.C1=CN(c2ccccc2)Cc2ccccc21.[Ir]
InChIInChI=1S/3C15H13N.Ir/c3*1-2-8-15(9-3-1)16-11-10-13-6-4-5-7-14(13)12-16;/h3*1-11H,12H2;
InChIKeyGYGZPRGJGBQNKY-UHFFFAOYSA-N
MW814.05 g/mol
LogP11.03
Rot. Bonds3

About iridium;tris(2-phenyl-1H-isoquinoline)

iridium;tris(2-phenyl-1H-isoquinoline) (PubChem CID 158402559) has the molecular formula C45H39IrN3 and a molecular weight of 814.05 g/mol. Its IUPAC name is iridium;tris(2-phenyl-1H-isoquinoline).

Molecular Properties

Compound Nameiridium;tris(2-phenyl-1H-isoquinoline)
PubChem CID158402559
Molecular FormulaC45H39IrN3
Molecular Weight814.05 g/mol
Exact Mass814.28
IUPAC Nameiridium;tris(2-phenyl-1H-isoquinoline)
SMILESC1=CN(c2ccccc2)Cc2ccccc21.C1=CN(c2ccccc2)Cc2ccccc21.C1=CN(c2ccccc2)Cc2ccccc21.[Ir]
InChIInChI=1S/3C15H13N.Ir/c3*1-2-8-15(9-3-1)16-11-10-13-6-4-5-7-14(13)12-16;/h3*1-11H,12H2;
InChIKeyGYGZPRGJGBQNKY-UHFFFAOYSA-N
XLogP11.03
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.05
LogP ≤ 511.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of iridium;tris(2-phenyl-1H-isoquinoline)?
The IUPAC name of iridium;tris(2-phenyl-1H-isoquinoline) (CID 158402559) is iridium;tris(2-phenyl-1H-isoquinoline).
What is the SMILES notation for iridium;tris(2-phenyl-1H-isoquinoline)?
The canonical SMILES for iridium;tris(2-phenyl-1H-isoquinoline) is C1=CN(c2ccccc2)Cc2ccccc21.C1=CN(c2ccccc2)Cc2ccccc21.C1=CN(c2ccccc2)Cc2ccccc21.[Ir].
What is the InChIKey of iridium;tris(2-phenyl-1H-isoquinoline)?
The InChIKey is GYGZPRGJGBQNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C15H13N.Ir/c3*1-2-8-15(9-3-1)16-11-10-13-6-4-5-7-14(13)12-16;/h3*1-11H,12H2;.
What are the key properties of iridium;tris(2-phenyl-1H-isoquinoline)?
iridium;tris(2-phenyl-1H-isoquinoline) has a molecular weight of 814.05 g/mol, XLogP of 11.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;tris(2-phenyl-1H-isoquinoline) is sourced from PubChem (CID 158402559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).