iridium;2-(3-isocyanobenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole

C19H16IrN3- — CID 58947288

IUPACiridium;2-(3-isocyanobenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole
SMILES[C-]#[N+]c1cc[c-]c(-c2nccn2-c2c(C)cc(C)cc2C)c1.[Ir]
InChIInChI=1S/C19H16N3.Ir/c1-13-10-14(2)18(15(3)11-13)22-9-8-21-19(22)16-6-5-7-17(12-16)20-4;/h5,7-12H,1-3H3;/q-1;
InChIKeyKJAXPUXSTDHWJX-UHFFFAOYSA-N
MW478.58 g/mol
LogP4.81
Rot. Bonds2

About iridium;2-(3-isocyanobenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole

iridium;2-(3-isocyanobenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole (PubChem CID 58947288) has the molecular formula C19H16IrN3- and a molecular weight of 478.58 g/mol. Its IUPAC name is iridium;2-(3-isocyanobenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole.

Molecular Properties

Compound Nameiridium;2-(3-isocyanobenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole
PubChem CID58947288
Molecular FormulaC19H16IrN3-
Molecular Weight478.58 g/mol
Exact Mass479.10
IUPAC Nameiridium;2-(3-isocyanobenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole
SMILES[C-]#[N+]c1cc[c-]c(-c2nccn2-c2c(C)cc(C)cc2C)c1.[Ir]
InChIInChI=1S/C19H16N3.Ir/c1-13-10-14(2)18(15(3)11-13)22-9-8-21-19(22)16-6-5-7-17(12-16)20-4;/h5,7-12H,1-3H3;/q-1;
InChIKeyKJAXPUXSTDHWJX-UHFFFAOYSA-N
XLogP4.81
TPSA22.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 54.81
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;2-(3-isocyanobenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole?
The IUPAC name of iridium;2-(3-isocyanobenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole (CID 58947288) is iridium;2-(3-isocyanobenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole.
What is the SMILES notation for iridium;2-(3-isocyanobenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole?
The canonical SMILES for iridium;2-(3-isocyanobenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole is [C-]#[N+]c1cc[c-]c(-c2nccn2-c2c(C)cc(C)cc2C)c1.[Ir].
What is the InChIKey of iridium;2-(3-isocyanobenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole?
The InChIKey is KJAXPUXSTDHWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N3.Ir/c1-13-10-14(2)18(15(3)11-13)22-9-8-21-19(22)16-6-5-7-17(12-16)20-4;/h5,7-12H,1-3H3;/q-1;.
What are the key properties of iridium;2-(3-isocyanobenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole?
iridium;2-(3-isocyanobenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole has a molecular weight of 478.58 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-(3-isocyanobenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole is sourced from PubChem (CID 58947288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).