iridium(3+);tris(1-phenylisoquinoline)

C45H30IrN3 — CID 53384374

IUPACiridium(3+);tris(1-phenylisoquinoline)
SMILES[Ir+3].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/3C15H10N.Ir/c3*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h3*1-7,9-11H;/q3*-1;+3
InChIKeyNDBCGHNTWCYIIU-UHFFFAOYSA-N
MW804.97 g/mol
LogP11.10
Rot. Bonds3

About iridium(3+);tris(1-phenylisoquinoline)

iridium(3+);tris(1-phenylisoquinoline) (PubChem CID 53384374) has the molecular formula C45H30IrN3 and a molecular weight of 804.97 g/mol. Its IUPAC name is iridium(3+);tris(1-phenylisoquinoline).

Molecular Properties

Compound Nameiridium(3+);tris(1-phenylisoquinoline)
PubChem CID53384374
Molecular FormulaC45H30IrN3
Molecular Weight804.97 g/mol
Exact Mass805.21
IUPAC Nameiridium(3+);tris(1-phenylisoquinoline)
SMILES[Ir+3].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/3C15H10N.Ir/c3*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h3*1-7,9-11H;/q3*-1;+3
InChIKeyNDBCGHNTWCYIIU-UHFFFAOYSA-N
XLogP11.10
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.97
LogP ≤ 511.10
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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Frequently Asked Questions

What is the IUPAC name of iridium(3+);tris(1-phenylisoquinoline)?
The IUPAC name of iridium(3+);tris(1-phenylisoquinoline) (CID 53384374) is iridium(3+);tris(1-phenylisoquinoline).
What is the SMILES notation for iridium(3+);tris(1-phenylisoquinoline)?
The canonical SMILES for iridium(3+);tris(1-phenylisoquinoline) is [Ir+3].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of iridium(3+);tris(1-phenylisoquinoline)?
The InChIKey is NDBCGHNTWCYIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/3C15H10N.Ir/c3*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h3*1-7,9-11H;/q3*-1;+3.
What are the key properties of iridium(3+);tris(1-phenylisoquinoline)?
iridium(3+);tris(1-phenylisoquinoline) has a molecular weight of 804.97 g/mol, XLogP of 11.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);tris(1-phenylisoquinoline) is sourced from PubChem (CID 53384374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).