iridium;1-(4-isocyanobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide

C11H9IrN3-2 — CID 140522664

IUPACiridium;1-(4-isocyanobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide
SMILES[C-]#[N+]c1c[c-]c(N2C=CN(C)[CH-]2)cc1.[Ir]
InChIInChI=1S/C11H9N3.Ir/c1-12-10-3-5-11(6-4-10)14-8-7-13(2)9-14;/h3-5,7-9H,2H3;/q-2;
InChIKeyWXJOPYKAROGHFY-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.38
Rot. Bonds1

About iridium;1-(4-isocyanobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide

iridium;1-(4-isocyanobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide (PubChem CID 140522664) has the molecular formula C11H9IrN3-2 and a molecular weight of 375.43 g/mol. Its IUPAC name is iridium;1-(4-isocyanobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide.

Molecular Properties

Compound Nameiridium;1-(4-isocyanobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide
PubChem CID140522664
Molecular FormulaC11H9IrN3-2
Molecular Weight375.43 g/mol
Exact Mass376.04
IUPAC Nameiridium;1-(4-isocyanobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide
SMILES[C-]#[N+]c1c[c-]c(N2C=CN(C)[CH-]2)cc1.[Ir]
InChIInChI=1S/C11H9N3.Ir/c1-12-10-3-5-11(6-4-10)14-8-7-13(2)9-14;/h3-5,7-9H,2H3;/q-2;
InChIKeyWXJOPYKAROGHFY-UHFFFAOYSA-N
XLogP2.38
TPSA10.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.38
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 iridium;1-(4-isocyanobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide?
The IUPAC name of iridium;1-(4-isocyanobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide (CID 140522664) is iridium;1-(4-isocyanobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide.
What is the SMILES notation for iridium;1-(4-isocyanobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide?
The canonical SMILES for iridium;1-(4-isocyanobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide is [C-]#[N+]c1c[c-]c(N2C=CN(C)[CH-]2)cc1.[Ir].
What is the InChIKey of iridium;1-(4-isocyanobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide?
The InChIKey is WXJOPYKAROGHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3.Ir/c1-12-10-3-5-11(6-4-10)14-8-7-13(2)9-14;/h3-5,7-9H,2H3;/q-2;.
What are the key properties of iridium;1-(4-isocyanobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide?
iridium;1-(4-isocyanobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide has a molecular weight of 375.43 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;1-(4-isocyanobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide is sourced from PubChem (CID 140522664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).