iridium(3+);4-methyl-5-phenyl-2-phenylpyridine;bis(2-phenylpyridine)

C40H30IrN3 — CID 59546880

IUPACiridium(3+);4-methyl-5-phenyl-2-phenylpyridine;bis(2-phenylpyridine)
SMILESCc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C18H14N.2C11H8N.Ir/c1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-10,12-13H,1H3;2*1-6,8-9H;/q3*-1;+3
InChIKeyZMDNYRRUAZTHEE-UHFFFAOYSA-N
MW744.92 g/mol
LogP9.62
Rot. Bonds4

About iridium(3+);4-methyl-5-phenyl-2-phenylpyridine;bis(2-phenylpyridine)

iridium(3+);4-methyl-5-phenyl-2-phenylpyridine;bis(2-phenylpyridine) (PubChem CID 59546880) has the molecular formula C40H30IrN3 and a molecular weight of 744.92 g/mol. Its IUPAC name is iridium(3+);4-methyl-5-phenyl-2-phenylpyridine;bis(2-phenylpyridine).

Molecular Properties

Compound Nameiridium(3+);4-methyl-5-phenyl-2-phenylpyridine;bis(2-phenylpyridine)
PubChem CID59546880
Molecular FormulaC40H30IrN3
Molecular Weight744.92 g/mol
Exact Mass745.21
IUPAC Nameiridium(3+);4-methyl-5-phenyl-2-phenylpyridine;bis(2-phenylpyridine)
SMILESCc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C18H14N.2C11H8N.Ir/c1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-10,12-13H,1H3;2*1-6,8-9H;/q3*-1;+3
InChIKeyZMDNYRRUAZTHEE-UHFFFAOYSA-N
XLogP9.62
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.92
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze iridium(3+);4-methyl-5-phenyl-2-phenylpyridine;bis(2-phenylpyridine) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of iridium(3+);4-methyl-5-phenyl-2-phenylpyridine;bis(2-phenylpyridine)?
The IUPAC name of iridium(3+);4-methyl-5-phenyl-2-phenylpyridine;bis(2-phenylpyridine) (CID 59546880) is iridium(3+);4-methyl-5-phenyl-2-phenylpyridine;bis(2-phenylpyridine).
What is the SMILES notation for iridium(3+);4-methyl-5-phenyl-2-phenylpyridine;bis(2-phenylpyridine)?
The canonical SMILES for iridium(3+);4-methyl-5-phenyl-2-phenylpyridine;bis(2-phenylpyridine) is Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium(3+);4-methyl-5-phenyl-2-phenylpyridine;bis(2-phenylpyridine)?
The InChIKey is ZMDNYRRUAZTHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N.2C11H8N.Ir/c1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-10,12-13H,1H3;2*1-6,8-9H;/q3*-1;+3.
What are the key properties of iridium(3+);4-methyl-5-phenyl-2-phenylpyridine;bis(2-phenylpyridine)?
iridium(3+);4-methyl-5-phenyl-2-phenylpyridine;bis(2-phenylpyridine) has a molecular weight of 744.92 g/mol, XLogP of 9.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);4-methyl-5-phenyl-2-phenylpyridine;bis(2-phenylpyridine) is sourced from PubChem (CID 59546880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).