1-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-2-ide-4-carbonitrile;iridium

C17H15IrN3-2 — CID 153430365

IUPAC1-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-2-ide-4-carbonitrile;iridium
SMILESCc1[c-]c(N2[CH-]N(C)c3c(C#N)cccc32)cc(C)c1.[Ir]
InChIInChI=1S/C17H15N3.Ir/c1-12-7-13(2)9-15(8-12)20-11-19(3)17-14(10-18)5-4-6-16(17)20;/h4-8,11H,1-3H3;/q-2;
InChIKeySIZFESGYTDTTRI-UHFFFAOYSA-N
MW453.55 g/mol
LogP3.68
Rot. Bonds1

About 1-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-2-ide-4-carbonitrile;iridium

1-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-2-ide-4-carbonitrile;iridium (PubChem CID 153430365) has the molecular formula C17H15IrN3-2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 1-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-2-ide-4-carbonitrile;iridium.

Molecular Properties

Compound Name1-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-2-ide-4-carbonitrile;iridium
PubChem CID153430365
Molecular FormulaC17H15IrN3-2
Molecular Weight453.55 g/mol
Exact Mass454.09
IUPAC Name1-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-2-ide-4-carbonitrile;iridium
SMILESCc1[c-]c(N2[CH-]N(C)c3c(C#N)cccc32)cc(C)c1.[Ir]
InChIInChI=1S/C17H15N3.Ir/c1-12-7-13(2)9-15(8-12)20-11-19(3)17-14(10-18)5-4-6-16(17)20;/h4-8,11H,1-3H3;/q-2;
InChIKeySIZFESGYTDTTRI-UHFFFAOYSA-N
XLogP3.68
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,3-dimethyl-1-(2,4,6-trimethylphenyl)-2H-benzimidazole-4-carbonitrile
CID 122428932
2-(9,9-dimethylacridin-10-yl)benzene-1,3-dicarbonitrile
CID 145009819
2-(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 175004217
2-phenoxazin-10-ylbenzene-1,3-dicarbonitrile
CID 145009760
carbanide;1-methyl-3-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]-2H-benzimidazol-2-ide;osmium monohydride;tri(propan-2-yl)phosphanium
CID 161458362
benzene-1,2-dicarbonitrile;3-methylaniline
CID 175575510
3-methyl-1-phenyl-2H-benzimidazole-4-carbonitrile
CID 153430458
cyanic acid;1,3-xylene
CID 174785758
2,3-bis(triazol-2-yl)benzonitrile
CID 67116562
2-[3-(2-cyanophenyl)-2H-imidazol-1-yl]benzonitrile
CID 123145775
1-(2-cyano-4-methylphenyl)pyrrole-2-carbonitrile
CID 107928037
2-methyl-3-pyrrolidin-1-ylbenzonitrile
CID 90003255

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-2-ide-4-carbonitrile;iridium?
The IUPAC name of 1-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-2-ide-4-carbonitrile;iridium (CID 153430365) is 1-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-2-ide-4-carbonitrile;iridium.
What is the SMILES notation for 1-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-2-ide-4-carbonitrile;iridium?
The canonical SMILES for 1-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-2-ide-4-carbonitrile;iridium is Cc1[c-]c(N2[CH-]N(C)c3c(C#N)cccc32)cc(C)c1.[Ir].
What is the InChIKey of 1-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-2-ide-4-carbonitrile;iridium?
The InChIKey is SIZFESGYTDTTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3.Ir/c1-12-7-13(2)9-15(8-12)20-11-19(3)17-14(10-18)5-4-6-16(17)20;/h4-8,11H,1-3H3;/q-2;.
What are the key properties of 1-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-2-ide-4-carbonitrile;iridium?
1-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-2-ide-4-carbonitrile;iridium has a molecular weight of 453.55 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-2-ide-4-carbonitrile;iridium is sourced from PubChem (CID 153430365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).