5-butan-2-yl-1-methyl-2-phenylimidazole;iridium

C14H17IrN2- — CID 58161823

IUPAC5-butan-2-yl-1-methyl-2-phenylimidazole;iridium
SMILESCCC(C)c1cnc(-c2[c-]cccc2)n1C.[Ir]
InChIInChI=1S/C14H17N2.Ir/c1-4-11(2)13-10-15-14(16(13)3)12-8-6-5-7-9-12;/h5-8,10-11H,4H2,1-3H3;/q-1;
InChIKeyQBAUQUGPLLQCCW-UHFFFAOYSA-N
MW405.52 g/mol
LogP3.40
Rot. Bonds3

About 5-butan-2-yl-1-methyl-2-phenylimidazole;iridium

5-butan-2-yl-1-methyl-2-phenylimidazole;iridium (PubChem CID 58161823) has the molecular formula C14H17IrN2- and a molecular weight of 405.52 g/mol. Its IUPAC name is 5-butan-2-yl-1-methyl-2-phenylimidazole;iridium.

Molecular Properties

Compound Name5-butan-2-yl-1-methyl-2-phenylimidazole;iridium
PubChem CID58161823
Molecular FormulaC14H17IrN2-
Molecular Weight405.52 g/mol
Exact Mass406.10
IUPAC Name5-butan-2-yl-1-methyl-2-phenylimidazole;iridium
SMILESCCC(C)c1cnc(-c2[c-]cccc2)n1C.[Ir]
InChIInChI=1S/C14H17N2.Ir/c1-4-11(2)13-10-15-14(16(13)3)12-8-6-5-7-9-12;/h5-8,10-11H,4H2,1-3H3;/q-1;
InChIKeyQBAUQUGPLLQCCW-UHFFFAOYSA-N
XLogP3.40
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-butan-2-yl-1-methyl-2-phenylimidazole;iridium?
The IUPAC name of 5-butan-2-yl-1-methyl-2-phenylimidazole;iridium (CID 58161823) is 5-butan-2-yl-1-methyl-2-phenylimidazole;iridium.
What is the SMILES notation for 5-butan-2-yl-1-methyl-2-phenylimidazole;iridium?
The canonical SMILES for 5-butan-2-yl-1-methyl-2-phenylimidazole;iridium is CCC(C)c1cnc(-c2[c-]cccc2)n1C.[Ir].
What is the InChIKey of 5-butan-2-yl-1-methyl-2-phenylimidazole;iridium?
The InChIKey is QBAUQUGPLLQCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N2.Ir/c1-4-11(2)13-10-15-14(16(13)3)12-8-6-5-7-9-12;/h5-8,10-11H,4H2,1-3H3;/q-1;.
What are the key properties of 5-butan-2-yl-1-methyl-2-phenylimidazole;iridium?
5-butan-2-yl-1-methyl-2-phenylimidazole;iridium has a molecular weight of 405.52 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-1-methyl-2-phenylimidazole;iridium is sourced from PubChem (CID 58161823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).