1-[3-(4-tert-butylphenyl)phenyl]isoquinoline;carbanide;iridium

C26H26IrN- — CID 166502136

IUPAC1-[3-(4-tert-butylphenyl)phenyl]isoquinoline;carbanide;iridium
SMILESCC(C)(C)c1ccc(-c2cccc(-c3nccc4ccccc34)c2)cc1.[CH3-].[Ir]
InChIInChI=1S/C25H23N.CH3.Ir/c1-25(2,3)22-13-11-18(12-14-22)20-8-6-9-21(17-20)24-23-10-5-4-7-19(23)15-16-26-24;;/h4-17H,1-3H3;1H3;/q;-1;
InChIKeyURBHZIMMAUVUCA-UHFFFAOYSA-N
MW544.72 g/mol
LogP7.31
Rot. Bonds2

About 1-[3-(4-tert-butylphenyl)phenyl]isoquinoline;carbanide;iridium

1-[3-(4-tert-butylphenyl)phenyl]isoquinoline;carbanide;iridium (PubChem CID 166502136) has the molecular formula C26H26IrN- and a molecular weight of 544.72 g/mol. Its IUPAC name is 1-[3-(4-tert-butylphenyl)phenyl]isoquinoline;carbanide;iridium.

Molecular Properties

Compound Name1-[3-(4-tert-butylphenyl)phenyl]isoquinoline;carbanide;iridium
PubChem CID166502136
Molecular FormulaC26H26IrN-
Molecular Weight544.72 g/mol
Exact Mass545.17
IUPAC Name1-[3-(4-tert-butylphenyl)phenyl]isoquinoline;carbanide;iridium
SMILESCC(C)(C)c1ccc(-c2cccc(-c3nccc4ccccc34)c2)cc1.[CH3-].[Ir]
InChIInChI=1S/C25H23N.CH3.Ir/c1-25(2,3)22-13-11-18(12-14-22)20-8-6-9-21(17-20)24-23-10-5-4-7-19(23)15-16-26-24;;/h4-17H,1-3H3;1H3;/q;-1;
InChIKeyURBHZIMMAUVUCA-UHFFFAOYSA-N
XLogP7.31
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.72
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[3-(4-tert-butylphenyl)phenyl]isoquinoline;carbanide;iridium 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 1-[3-(4-tert-butylphenyl)phenyl]isoquinoline;carbanide;iridium?
The IUPAC name of 1-[3-(4-tert-butylphenyl)phenyl]isoquinoline;carbanide;iridium (CID 166502136) is 1-[3-(4-tert-butylphenyl)phenyl]isoquinoline;carbanide;iridium.
What is the SMILES notation for 1-[3-(4-tert-butylphenyl)phenyl]isoquinoline;carbanide;iridium?
The canonical SMILES for 1-[3-(4-tert-butylphenyl)phenyl]isoquinoline;carbanide;iridium is CC(C)(C)c1ccc(-c2cccc(-c3nccc4ccccc34)c2)cc1.[CH3-].[Ir].
What is the InChIKey of 1-[3-(4-tert-butylphenyl)phenyl]isoquinoline;carbanide;iridium?
The InChIKey is URBHZIMMAUVUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N.CH3.Ir/c1-25(2,3)22-13-11-18(12-14-22)20-8-6-9-21(17-20)24-23-10-5-4-7-19(23)15-16-26-24;;/h4-17H,1-3H3;1H3;/q;-1;.
What are the key properties of 1-[3-(4-tert-butylphenyl)phenyl]isoquinoline;carbanide;iridium?
1-[3-(4-tert-butylphenyl)phenyl]isoquinoline;carbanide;iridium has a molecular weight of 544.72 g/mol, XLogP of 7.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-tert-butylphenyl)phenyl]isoquinoline;carbanide;iridium is sourced from PubChem (CID 166502136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).