iridium;4-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-5-ide-1-carbonitrile

C15H10IrN3- — CID 176844178

IUPACiridium;4-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-5-ide-1-carbonitrile
SMILESC[n+]1[c-]n(-c2[c-]cc(C#N)cc2)c2ccccc21.[Ir]
InChIInChI=1S/C15H10N3.Ir/c1-17-11-18(15-5-3-2-4-14(15)17)13-8-6-12(10-16)7-9-13;/h2-8H,1H3;/q-1;
InChIKeyLPGZAKGDBDBLEF-UHFFFAOYSA-N
MW424.48 g/mol
LogP1.92
Rot. Bonds1

About iridium;4-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-5-ide-1-carbonitrile

iridium;4-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-5-ide-1-carbonitrile (PubChem CID 176844178) has the molecular formula C15H10IrN3- and a molecular weight of 424.48 g/mol. Its IUPAC name is iridium;4-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-5-ide-1-carbonitrile.

Molecular Properties

Compound Nameiridium;4-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-5-ide-1-carbonitrile
PubChem CID176844178
Molecular FormulaC15H10IrN3-
Molecular Weight424.48 g/mol
Exact Mass425.05
IUPAC Nameiridium;4-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-5-ide-1-carbonitrile
SMILESC[n+]1[c-]n(-c2[c-]cc(C#N)cc2)c2ccccc21.[Ir]
InChIInChI=1S/C15H10N3.Ir/c1-17-11-18(15-5-3-2-4-14(15)17)13-8-6-12(10-16)7-9-13;/h2-8H,1H3;/q-1;
InChIKeyLPGZAKGDBDBLEF-UHFFFAOYSA-N
XLogP1.92
TPSA32.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of iridium;4-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-5-ide-1-carbonitrile?
The IUPAC name of iridium;4-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-5-ide-1-carbonitrile (CID 176844178) is iridium;4-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-5-ide-1-carbonitrile.
What is the SMILES notation for iridium;4-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-5-ide-1-carbonitrile?
The canonical SMILES for iridium;4-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-5-ide-1-carbonitrile is C[n+]1[c-]n(-c2[c-]cc(C#N)cc2)c2ccccc21.[Ir].
What is the InChIKey of iridium;4-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-5-ide-1-carbonitrile?
The InChIKey is LPGZAKGDBDBLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N3.Ir/c1-17-11-18(15-5-3-2-4-14(15)17)13-8-6-12(10-16)7-9-13;/h2-8H,1H3;/q-1;.
What are the key properties of iridium;4-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-5-ide-1-carbonitrile?
iridium;4-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-5-ide-1-carbonitrile has a molecular weight of 424.48 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;4-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-5-ide-1-carbonitrile is sourced from PubChem (CID 176844178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).