5-[2-(3-ethyl-2H-imidazol-2-id-1-yl)propan-2-yl]-2-fluorobenzene-4-ide-1-carbonitrile;iridium

C15H16FIrN3-2 — CID 58106645

IUPAC5-[2-(3-ethyl-2H-imidazol-2-id-1-yl)propan-2-yl]-2-fluorobenzene-4-ide-1-carbonitrile;iridium
SMILESCCN1C=CN(C(C)(C)c2[c-]cc(F)c(C#N)c2)[CH-]1.[Ir]
InChIInChI=1S/C15H16FN3.Ir/c1-4-18-7-8-19(11-18)15(2,3)13-5-6-14(16)12(9-13)10-17;/h6-9,11H,4H2,1-3H3;/q-2;
InChIKeyDWSPVFFTBWQVRW-UHFFFAOYSA-N
MW449.53 g/mol
LogP2.96
Rot. Bonds3

About 5-[2-(3-ethyl-2H-imidazol-2-id-1-yl)propan-2-yl]-2-fluorobenzene-4-ide-1-carbonitrile;iridium

5-[2-(3-ethyl-2H-imidazol-2-id-1-yl)propan-2-yl]-2-fluorobenzene-4-ide-1-carbonitrile;iridium (PubChem CID 58106645) has the molecular formula C15H16FIrN3-2 and a molecular weight of 449.53 g/mol. Its IUPAC name is 5-[2-(3-ethyl-2H-imidazol-2-id-1-yl)propan-2-yl]-2-fluorobenzene-4-ide-1-carbonitrile;iridium.

Molecular Properties

Compound Name5-[2-(3-ethyl-2H-imidazol-2-id-1-yl)propan-2-yl]-2-fluorobenzene-4-ide-1-carbonitrile;iridium
PubChem CID58106645
Molecular FormulaC15H16FIrN3-2
Molecular Weight449.53 g/mol
Exact Mass450.10
IUPAC Name5-[2-(3-ethyl-2H-imidazol-2-id-1-yl)propan-2-yl]-2-fluorobenzene-4-ide-1-carbonitrile;iridium
SMILESCCN1C=CN(C(C)(C)c2[c-]cc(F)c(C#N)c2)[CH-]1.[Ir]
InChIInChI=1S/C15H16FN3.Ir/c1-4-18-7-8-19(11-18)15(2,3)13-5-6-14(16)12(9-13)10-17;/h6-9,11H,4H2,1-3H3;/q-2;
InChIKeyDWSPVFFTBWQVRW-UHFFFAOYSA-N
XLogP2.96
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.96
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 5-[2-(3-ethyl-2H-imidazol-2-id-1-yl)propan-2-yl]-2-fluorobenzene-4-ide-1-carbonitrile;iridium?
The IUPAC name of 5-[2-(3-ethyl-2H-imidazol-2-id-1-yl)propan-2-yl]-2-fluorobenzene-4-ide-1-carbonitrile;iridium (CID 58106645) is 5-[2-(3-ethyl-2H-imidazol-2-id-1-yl)propan-2-yl]-2-fluorobenzene-4-ide-1-carbonitrile;iridium.
What is the SMILES notation for 5-[2-(3-ethyl-2H-imidazol-2-id-1-yl)propan-2-yl]-2-fluorobenzene-4-ide-1-carbonitrile;iridium?
The canonical SMILES for 5-[2-(3-ethyl-2H-imidazol-2-id-1-yl)propan-2-yl]-2-fluorobenzene-4-ide-1-carbonitrile;iridium is CCN1C=CN(C(C)(C)c2[c-]cc(F)c(C#N)c2)[CH-]1.[Ir].
What is the InChIKey of 5-[2-(3-ethyl-2H-imidazol-2-id-1-yl)propan-2-yl]-2-fluorobenzene-4-ide-1-carbonitrile;iridium?
The InChIKey is DWSPVFFTBWQVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3.Ir/c1-4-18-7-8-19(11-18)15(2,3)13-5-6-14(16)12(9-13)10-17;/h6-9,11H,4H2,1-3H3;/q-2;.
What are the key properties of 5-[2-(3-ethyl-2H-imidazol-2-id-1-yl)propan-2-yl]-2-fluorobenzene-4-ide-1-carbonitrile;iridium?
5-[2-(3-ethyl-2H-imidazol-2-id-1-yl)propan-2-yl]-2-fluorobenzene-4-ide-1-carbonitrile;iridium has a molecular weight of 449.53 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-ethyl-2H-imidazol-2-id-1-yl)propan-2-yl]-2-fluorobenzene-4-ide-1-carbonitrile;iridium is sourced from PubChem (CID 58106645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).