6-tert-butyl-1,12a-dihydrobenzimidazolo[2,1-a]isoquinolin-7-ium-1-ide;iridium

C19H18IrN2 — CID 140912186

IUPAC6-tert-butyl-1,12a-dihydrobenzimidazolo[2,1-a]isoquinolin-7-ium-1-ide;iridium
SMILESCC(C)(C)C1=Cc2ccc[c-]c2C2N=c3ccccc3=[N+]12.[Ir]
InChIInChI=1S/C19H18N2.Ir/c1-19(2,3)17-12-13-8-4-5-9-14(13)18-20-15-10-6-7-11-16(15)21(17)18;/h4-8,10-12,18H,1-3H3;
InChIKeyVQJBMQLESOFLEP-UHFFFAOYSA-N
MW466.58 g/mol
LogP2.71
Rot. Bonds

About 6-tert-butyl-1,12a-dihydrobenzimidazolo[2,1-a]isoquinolin-7-ium-1-ide;iridium

6-tert-butyl-1,12a-dihydrobenzimidazolo[2,1-a]isoquinolin-7-ium-1-ide;iridium (PubChem CID 140912186) has the molecular formula C19H18IrN2 and a molecular weight of 466.58 g/mol. Its IUPAC name is 6-tert-butyl-1,12a-dihydrobenzimidazolo[2,1-a]isoquinolin-7-ium-1-ide;iridium.

Molecular Properties

Compound Name6-tert-butyl-1,12a-dihydrobenzimidazolo[2,1-a]isoquinolin-7-ium-1-ide;iridium
PubChem CID140912186
Molecular FormulaC19H18IrN2
Molecular Weight466.58 g/mol
Exact Mass467.11
IUPAC Name6-tert-butyl-1,12a-dihydrobenzimidazolo[2,1-a]isoquinolin-7-ium-1-ide;iridium
SMILESCC(C)(C)C1=Cc2ccc[c-]c2C2N=c3ccccc3=[N+]12.[Ir]
InChIInChI=1S/C19H18N2.Ir/c1-19(2,3)17-12-13-8-4-5-9-14(13)18-20-15-10-6-7-11-16(15)21(17)18;/h4-8,10-12,18H,1-3H3;
InChIKeyVQJBMQLESOFLEP-UHFFFAOYSA-N
XLogP2.71
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Related Compounds

3-Ethyl-6,7-dihydroindolo[2,3-a]quinolizine
CID 10933868
Indazolo[4',5':4,5]imidazo[2,1-j]quinoline
CID 129756897
2-[(1E,3Z)-cycloocta-1,3,6-trien-1-yl]-3-(6-methyl-2,3-dihydropyridin-2-yl)-2,3a-dihydrobenzimidazole;ethane
CID 144569188
7-Butyl-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium-3-amine chloride
CID 158263486
CID 159231759
CID 159231759
CID 159856008
CID 159856008
(Z)-N,N-dimethyl-3-(6-methyl-7,11-dihydroindolo[3,2-b]carbazol-12-yl)prop-2-en-1-amine
CID 166761275
2-[(2Z)-2-(1-butyl-2-pyridinylidene)ethylidene]-5,6-dimethylbenzimidazole
CID 10357759
2-[(2E)-2-(1-butyl-2-pyridinylidene)ethylidene]-5,6-dimethylbenzimidazole
CID 14922167
3-Ethyl-6,7-dihydroindolo[2,3-a]quinolizine--hydrogen chloride (1/1)
CID 138397065
2-[(1E,3Z)-cycloocta-1,3,6-trien-1-yl]-3-(6-methyl-2,3-dihydropyridin-2-yl)-2,3a-dihydrobenzimidazole
CID 144569189
7-Butyl-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium-3-amine
CID 158263487

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1,12a-dihydrobenzimidazolo[2,1-a]isoquinolin-7-ium-1-ide;iridium?
The IUPAC name of 6-tert-butyl-1,12a-dihydrobenzimidazolo[2,1-a]isoquinolin-7-ium-1-ide;iridium (CID 140912186) is 6-tert-butyl-1,12a-dihydrobenzimidazolo[2,1-a]isoquinolin-7-ium-1-ide;iridium.
What is the SMILES notation for 6-tert-butyl-1,12a-dihydrobenzimidazolo[2,1-a]isoquinolin-7-ium-1-ide;iridium?
The canonical SMILES for 6-tert-butyl-1,12a-dihydrobenzimidazolo[2,1-a]isoquinolin-7-ium-1-ide;iridium is CC(C)(C)C1=Cc2ccc[c-]c2C2N=c3ccccc3=[N+]12.[Ir].
What is the InChIKey of 6-tert-butyl-1,12a-dihydrobenzimidazolo[2,1-a]isoquinolin-7-ium-1-ide;iridium?
The InChIKey is VQJBMQLESOFLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2.Ir/c1-19(2,3)17-12-13-8-4-5-9-14(13)18-20-15-10-6-7-11-16(15)21(17)18;/h4-8,10-12,18H,1-3H3;.
What are the key properties of 6-tert-butyl-1,12a-dihydrobenzimidazolo[2,1-a]isoquinolin-7-ium-1-ide;iridium?
6-tert-butyl-1,12a-dihydrobenzimidazolo[2,1-a]isoquinolin-7-ium-1-ide;iridium has a molecular weight of 466.58 g/mol, XLogP of 2.71, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1,12a-dihydrobenzimidazolo[2,1-a]isoquinolin-7-ium-1-ide;iridium is sourced from PubChem (CID 140912186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).