iridium;1,4,7-trimethyl-3-phenyl-2H-benzimidazol-2-ylium

C16H16IrN2 — CID 58986620

IUPACiridium;1,4,7-trimethyl-3-phenyl-2H-benzimidazol-2-ylium
SMILESCc1ccc(C)c2c1n(C)[cH+]n2-c1[c-]cccc1.[Ir]
InChIInChI=1S/C16H16N2.Ir/c1-12-9-10-13(2)16-15(12)17(3)11-18(16)14-7-5-4-6-8-14;/h4-7,9-11H,1-3H3;
InChIKeyWDXZEYHVPJPLCR-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.66
Rot. Bonds1

About iridium;1,4,7-trimethyl-3-phenyl-2H-benzimidazol-2-ylium

iridium;1,4,7-trimethyl-3-phenyl-2H-benzimidazol-2-ylium (PubChem CID 58986620) has the molecular formula C16H16IrN2 and a molecular weight of 428.54 g/mol. Its IUPAC name is iridium;1,4,7-trimethyl-3-phenyl-2H-benzimidazol-2-ylium.

Molecular Properties

Compound Nameiridium;1,4,7-trimethyl-3-phenyl-2H-benzimidazol-2-ylium
PubChem CID58986620
Molecular FormulaC16H16IrN2
Molecular Weight428.54 g/mol
Exact Mass429.09
IUPAC Nameiridium;1,4,7-trimethyl-3-phenyl-2H-benzimidazol-2-ylium
SMILESCc1ccc(C)c2c1n(C)[cH+]n2-c1[c-]cccc1.[Ir]
InChIInChI=1S/C16H16N2.Ir/c1-12-9-10-13(2)16-15(12)17(3)11-18(16)14-7-5-4-6-8-14;/h4-7,9-11H,1-3H3;
InChIKeyWDXZEYHVPJPLCR-UHFFFAOYSA-N
XLogP3.66
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.66
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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Related Compounds

1,4-dimethyl-3-phenyl-2H-imidazol-2-ide;iridium
CID 140837724
iridium(3+);tris(1-methyl-3-phenyl-2H-imidazole)
CID 24887871
1,3-di(phenyl)-2H-imidazol-2-ide;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-2H-imidazol-2-ide
CID 168830637
magnesium;1,2-dimethylbenzene-6-ide;iodide
CID 87227373
lawrencium;1-methyl-3-phenyl-2H-benzimidazol-2-ide
CID 170209546
1,4,4,5,5,6,6-heptamethyl-3-phenyl-2H-cyclopenta[d]imidazol-2-ide;iridium
CID 140677085
iron;methylbenzene
CID 134850166
methylbenzene;tungsten
CID 58867867
methylbenzene;praseodymium
CID 59896436
osmium;1,5,6-trimethyl-3-phenyl-2H-benzimidazol-2-ide;bis(tri(propan-2-yl)phosphanium)
CID 147264576
iridium;phenylbenzene
CID 58599975
zinc;methylbenzene;chloride
CID 22283008

Frequently Asked Questions

What is the IUPAC name of iridium;1,4,7-trimethyl-3-phenyl-2H-benzimidazol-2-ylium?
The IUPAC name of iridium;1,4,7-trimethyl-3-phenyl-2H-benzimidazol-2-ylium (CID 58986620) is iridium;1,4,7-trimethyl-3-phenyl-2H-benzimidazol-2-ylium.
What is the SMILES notation for iridium;1,4,7-trimethyl-3-phenyl-2H-benzimidazol-2-ylium?
The canonical SMILES for iridium;1,4,7-trimethyl-3-phenyl-2H-benzimidazol-2-ylium is Cc1ccc(C)c2c1n(C)[cH+]n2-c1[c-]cccc1.[Ir].
What is the InChIKey of iridium;1,4,7-trimethyl-3-phenyl-2H-benzimidazol-2-ylium?
The InChIKey is WDXZEYHVPJPLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2.Ir/c1-12-9-10-13(2)16-15(12)17(3)11-18(16)14-7-5-4-6-8-14;/h4-7,9-11H,1-3H3;.
What are the key properties of iridium;1,4,7-trimethyl-3-phenyl-2H-benzimidazol-2-ylium?
iridium;1,4,7-trimethyl-3-phenyl-2H-benzimidazol-2-ylium has a molecular weight of 428.54 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;1,4,7-trimethyl-3-phenyl-2H-benzimidazol-2-ylium is sourced from PubChem (CID 58986620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).