tris(1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ylium);iridium

C48H36IrN6O3 — CID 176851543

IUPACtris(1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ylium);iridium
SMILESCn1ccn(-c2[c-]ccc3c2oc2ccccc23)[cH+]1.Cn1ccn(-c2[c-]ccc3c2oc2ccccc23)[cH+]1.Cn1ccn(-c2[c-]ccc3c2oc2ccccc23)[cH+]1.[Ir]
InChIInChI=1S/3C16H12N2O.Ir/c3*1-17-9-10-18(11-17)14-7-4-6-13-12-5-2-3-8-15(12)19-16(13)14;/h3*2-6,8-11H,1H3;
InChIKeyNYLBPJYIXBUGQO-UHFFFAOYSA-N
MW937.07 g/mol
LogP11.39
Rot. Bonds3

About tris(1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ylium);iridium

tris(1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ylium);iridium (PubChem CID 176851543) has the molecular formula C48H36IrN6O3 and a molecular weight of 937.07 g/mol. Its IUPAC name is tris(1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ylium);iridium.

Molecular Properties

Compound Nametris(1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ylium);iridium
PubChem CID176851543
Molecular FormulaC48H36IrN6O3
Molecular Weight937.07 g/mol
Exact Mass937.25
IUPAC Nametris(1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ylium);iridium
SMILESCn1ccn(-c2[c-]ccc3c2oc2ccccc23)[cH+]1.Cn1ccn(-c2[c-]ccc3c2oc2ccccc23)[cH+]1.Cn1ccn(-c2[c-]ccc3c2oc2ccccc23)[cH+]1.[Ir]
InChIInChI=1S/3C16H12N2O.Ir/c3*1-17-9-10-18(11-17)14-7-4-6-13-12-5-2-3-8-15(12)19-16(13)14;/h3*2-6,8-11H,1H3;
InChIKeyNYLBPJYIXBUGQO-UHFFFAOYSA-N
XLogP11.39
TPSA69.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.07
LogP ≤ 511.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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CID 176870121
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CID 140735894
1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;iridium;1-phenyl-3-[3-(3-phenyl-2H-imidazol-2-id-1-yl)propyl]-2H-imidazol-2-ide
CID 140735871
1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-benzimidazol-2-ide;iridium;1-methyl-3-phenyl-2H-imidazol-2-ide
CID 140808122
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CID 171576778
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CID 59858884
carbanide;1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazole;iridium;1-phenyl-3-[3-(3-phenyl-2H-imidazol-2-id-1-yl)propyl]-2H-imidazol-2-ide
CID 156626237
1,2,3-trimethyl-[1]benzofuro[2,3-c]pyrrole
CID 158099360
1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2-methylideneimidazole;iridium(3+);2-methylidene-1-[4-(2-methylidene-3-phenylimidazol-1-yl)butyl]-3-phenylimidazole
CID 59469761
1-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]benzimidazol-3-ium;iridium;2-phenylpyridine
CID 162462430
iridium;1-(8-methoxy-3H-dibenzofuran-3-id-4-yl)pyrazole
CID 59858963
5-chloronaphtho[1,2-b][1]benzofuran
CID 163580167

Frequently Asked Questions

What is the IUPAC name of tris(1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ylium);iridium?
The IUPAC name of tris(1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ylium);iridium (CID 176851543) is tris(1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ylium);iridium.
What is the SMILES notation for tris(1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ylium);iridium?
The canonical SMILES for tris(1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ylium);iridium is Cn1ccn(-c2[c-]ccc3c2oc2ccccc23)[cH+]1.Cn1ccn(-c2[c-]ccc3c2oc2ccccc23)[cH+]1.Cn1ccn(-c2[c-]ccc3c2oc2ccccc23)[cH+]1.[Ir].
What is the InChIKey of tris(1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ylium);iridium?
The InChIKey is NYLBPJYIXBUGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C16H12N2O.Ir/c3*1-17-9-10-18(11-17)14-7-4-6-13-12-5-2-3-8-15(12)19-16(13)14;/h3*2-6,8-11H,1H3;.
What are the key properties of tris(1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ylium);iridium?
tris(1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ylium);iridium has a molecular weight of 937.07 g/mol, XLogP of 11.39, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ylium);iridium is sourced from PubChem (CID 176851543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).