3-[2-(3-ethyl-2H-imidazol-2-id-1-yl)propan-2-yl]-2,6-difluorobenzene-4-ide-1-carbonitrile;iridium

C15H15F2IrN3-2 — CID 58107041

IUPAC3-[2-(3-ethyl-2H-imidazol-2-id-1-yl)propan-2-yl]-2,6-difluorobenzene-4-ide-1-carbonitrile;iridium
SMILESCCN1C=CN(C(C)(C)c2[c-]cc(F)c(C#N)c2F)[CH-]1.[Ir]
InChIInChI=1S/C15H15F2N3.Ir/c1-4-19-7-8-20(10-19)15(2,3)12-5-6-13(16)11(9-18)14(12)17;/h6-8,10H,4H2,1-3H3;/q-2;
InChIKeyAFINMSYOXMFZRI-UHFFFAOYSA-N
MW467.52 g/mol
LogP3.10
Rot. Bonds3

About 3-[2-(3-ethyl-2H-imidazol-2-id-1-yl)propan-2-yl]-2,6-difluorobenzene-4-ide-1-carbonitrile;iridium

3-[2-(3-ethyl-2H-imidazol-2-id-1-yl)propan-2-yl]-2,6-difluorobenzene-4-ide-1-carbonitrile;iridium (PubChem CID 58107041) has the molecular formula C15H15F2IrN3-2 and a molecular weight of 467.52 g/mol. Its IUPAC name is 3-[2-(3-ethyl-2H-imidazol-2-id-1-yl)propan-2-yl]-2,6-difluorobenzene-4-ide-1-carbonitrile;iridium.

Molecular Properties

Compound Name3-[2-(3-ethyl-2H-imidazol-2-id-1-yl)propan-2-yl]-2,6-difluorobenzene-4-ide-1-carbonitrile;iridium
PubChem CID58107041
Molecular FormulaC15H15F2IrN3-2
Molecular Weight467.52 g/mol
Exact Mass468.09
IUPAC Name3-[2-(3-ethyl-2H-imidazol-2-id-1-yl)propan-2-yl]-2,6-difluorobenzene-4-ide-1-carbonitrile;iridium
SMILESCCN1C=CN(C(C)(C)c2[c-]cc(F)c(C#N)c2F)[CH-]1.[Ir]
InChIInChI=1S/C15H15F2N3.Ir/c1-4-19-7-8-20(10-19)15(2,3)12-5-6-13(16)11(9-18)14(12)17;/h6-8,10H,4H2,1-3H3;/q-2;
InChIKeyAFINMSYOXMFZRI-UHFFFAOYSA-N
XLogP3.10
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.10
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 3-[2-(3-ethyl-2H-imidazol-2-id-1-yl)propan-2-yl]-2,6-difluorobenzene-4-ide-1-carbonitrile;iridium?
The IUPAC name of 3-[2-(3-ethyl-2H-imidazol-2-id-1-yl)propan-2-yl]-2,6-difluorobenzene-4-ide-1-carbonitrile;iridium (CID 58107041) is 3-[2-(3-ethyl-2H-imidazol-2-id-1-yl)propan-2-yl]-2,6-difluorobenzene-4-ide-1-carbonitrile;iridium.
What is the SMILES notation for 3-[2-(3-ethyl-2H-imidazol-2-id-1-yl)propan-2-yl]-2,6-difluorobenzene-4-ide-1-carbonitrile;iridium?
The canonical SMILES for 3-[2-(3-ethyl-2H-imidazol-2-id-1-yl)propan-2-yl]-2,6-difluorobenzene-4-ide-1-carbonitrile;iridium is CCN1C=CN(C(C)(C)c2[c-]cc(F)c(C#N)c2F)[CH-]1.[Ir].
What is the InChIKey of 3-[2-(3-ethyl-2H-imidazol-2-id-1-yl)propan-2-yl]-2,6-difluorobenzene-4-ide-1-carbonitrile;iridium?
The InChIKey is AFINMSYOXMFZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N3.Ir/c1-4-19-7-8-20(10-19)15(2,3)12-5-6-13(16)11(9-18)14(12)17;/h6-8,10H,4H2,1-3H3;/q-2;.
What are the key properties of 3-[2-(3-ethyl-2H-imidazol-2-id-1-yl)propan-2-yl]-2,6-difluorobenzene-4-ide-1-carbonitrile;iridium?
3-[2-(3-ethyl-2H-imidazol-2-id-1-yl)propan-2-yl]-2,6-difluorobenzene-4-ide-1-carbonitrile;iridium has a molecular weight of 467.52 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-ethyl-2H-imidazol-2-id-1-yl)propan-2-yl]-2,6-difluorobenzene-4-ide-1-carbonitrile;iridium is sourced from PubChem (CID 58107041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).