iridium;1-methyl-2-phenyl-4-prop-2-enylimidazole

C13H13IrN2- — CID 58471956

IUPACiridium;1-methyl-2-phenyl-4-prop-2-enylimidazole
SMILESC=CCc1cn(C)c(-c2[c-]cccc2)n1.[Ir]
InChIInChI=1S/C13H13N2.Ir/c1-3-7-12-10-15(2)13(14-12)11-8-5-4-6-9-11;/h3-6,8,10H,1,7H2,2H3;/q-1;
InChIKeyZANBDZYXGKHBMB-UHFFFAOYSA-N
MW389.48 g/mol
LogP2.61
Rot. Bonds3

About iridium;1-methyl-2-phenyl-4-prop-2-enylimidazole

iridium;1-methyl-2-phenyl-4-prop-2-enylimidazole (PubChem CID 58471956) has the molecular formula C13H13IrN2- and a molecular weight of 389.48 g/mol. Its IUPAC name is iridium;1-methyl-2-phenyl-4-prop-2-enylimidazole.

Molecular Properties

Compound Nameiridium;1-methyl-2-phenyl-4-prop-2-enylimidazole
PubChem CID58471956
Molecular FormulaC13H13IrN2-
Molecular Weight389.48 g/mol
Exact Mass390.07
IUPAC Nameiridium;1-methyl-2-phenyl-4-prop-2-enylimidazole
SMILESC=CCc1cn(C)c(-c2[c-]cccc2)n1.[Ir]
InChIInChI=1S/C13H13N2.Ir/c1-3-7-12-10-15(2)13(14-12)11-8-5-4-6-9-11;/h3-6,8,10H,1,7H2,2H3;/q-1;
InChIKeyZANBDZYXGKHBMB-UHFFFAOYSA-N
XLogP2.61
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iridium;1-methyl-2-phenyl-4-prop-2-enylimidazole?
The IUPAC name of iridium;1-methyl-2-phenyl-4-prop-2-enylimidazole (CID 58471956) is iridium;1-methyl-2-phenyl-4-prop-2-enylimidazole.
What is the SMILES notation for iridium;1-methyl-2-phenyl-4-prop-2-enylimidazole?
The canonical SMILES for iridium;1-methyl-2-phenyl-4-prop-2-enylimidazole is C=CCc1cn(C)c(-c2[c-]cccc2)n1.[Ir].
What is the InChIKey of iridium;1-methyl-2-phenyl-4-prop-2-enylimidazole?
The InChIKey is ZANBDZYXGKHBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N2.Ir/c1-3-7-12-10-15(2)13(14-12)11-8-5-4-6-9-11;/h3-6,8,10H,1,7H2,2H3;/q-1;.
What are the key properties of iridium;1-methyl-2-phenyl-4-prop-2-enylimidazole?
iridium;1-methyl-2-phenyl-4-prop-2-enylimidazole has a molecular weight of 389.48 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;1-methyl-2-phenyl-4-prop-2-enylimidazole is sourced from PubChem (CID 58471956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).