1-(3-benzyl-2-phenyl-1H-benzimidazol-2-yl)pentane-2,4-dione;iridium(3+)

C25H24IrN2O2+3 — CID 175865401

IUPAC1-(3-benzyl-2-phenyl-1H-benzimidazol-2-yl)pentane-2,4-dione;iridium(3+)
SMILESCC(=O)CC(=O)CC1(c2ccccc2)Nc2ccccc2N1Cc1ccccc1.[Ir+3]
InChIInChI=1S/C25H24N2O2.Ir/c1-19(28)16-22(29)17-25(21-12-6-3-7-13-21)26-23-14-8-9-15-24(23)27(25)18-20-10-4-2-5-11-20;/h2-15,26H,16-18H2,1H3;/q;+3
InChIKeyRCPWTBRNYRCYDY-UHFFFAOYSA-N
MW576.70 g/mol
LogP4.91
Rot. Bonds7

About 1-(3-benzyl-2-phenyl-1H-benzimidazol-2-yl)pentane-2,4-dione;iridium(3+)

1-(3-benzyl-2-phenyl-1H-benzimidazol-2-yl)pentane-2,4-dione;iridium(3+) (PubChem CID 175865401) has the molecular formula C25H24IrN2O2+3 and a molecular weight of 576.70 g/mol. Its IUPAC name is 1-(3-benzyl-2-phenyl-1H-benzimidazol-2-yl)pentane-2,4-dione;iridium(3+).

Molecular Properties

Compound Name1-(3-benzyl-2-phenyl-1H-benzimidazol-2-yl)pentane-2,4-dione;iridium(3+)
PubChem CID175865401
Molecular FormulaC25H24IrN2O2+3
Molecular Weight576.70 g/mol
Exact Mass577.15
IUPAC Name1-(3-benzyl-2-phenyl-1H-benzimidazol-2-yl)pentane-2,4-dione;iridium(3+)
SMILESCC(=O)CC(=O)CC1(c2ccccc2)Nc2ccccc2N1Cc1ccccc1.[Ir+3]
InChIInChI=1S/C25H24N2O2.Ir/c1-19(28)16-22(29)17-25(21-12-6-3-7-13-21)26-23-14-8-9-15-24(23)27(25)18-20-10-4-2-5-11-20;/h2-15,26H,16-18H2,1H3;/q;+3
InChIKeyRCPWTBRNYRCYDY-UHFFFAOYSA-N
XLogP4.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.70
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-benzyl-2-phenyl-1H-benzimidazol-2-yl)pentane-2,4-dione;iridium(3+)?
The IUPAC name of 1-(3-benzyl-2-phenyl-1H-benzimidazol-2-yl)pentane-2,4-dione;iridium(3+) (CID 175865401) is 1-(3-benzyl-2-phenyl-1H-benzimidazol-2-yl)pentane-2,4-dione;iridium(3+).
What is the SMILES notation for 1-(3-benzyl-2-phenyl-1H-benzimidazol-2-yl)pentane-2,4-dione;iridium(3+)?
The canonical SMILES for 1-(3-benzyl-2-phenyl-1H-benzimidazol-2-yl)pentane-2,4-dione;iridium(3+) is CC(=O)CC(=O)CC1(c2ccccc2)Nc2ccccc2N1Cc1ccccc1.[Ir+3].
What is the InChIKey of 1-(3-benzyl-2-phenyl-1H-benzimidazol-2-yl)pentane-2,4-dione;iridium(3+)?
The InChIKey is RCPWTBRNYRCYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2.Ir/c1-19(28)16-22(29)17-25(21-12-6-3-7-13-21)26-23-14-8-9-15-24(23)27(25)18-20-10-4-2-5-11-20;/h2-15,26H,16-18H2,1H3;/q;+3.
What are the key properties of 1-(3-benzyl-2-phenyl-1H-benzimidazol-2-yl)pentane-2,4-dione;iridium(3+)?
1-(3-benzyl-2-phenyl-1H-benzimidazol-2-yl)pentane-2,4-dione;iridium(3+) has a molecular weight of 576.70 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzyl-2-phenyl-1H-benzimidazol-2-yl)pentane-2,4-dione;iridium(3+) is sourced from PubChem (CID 175865401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).