6-tert-butyl-1H-benzimidazolo[1,2-c]quinazolin-1-ide;iridium

C18H16IrN3- — CID 140604455

IUPAC6-tert-butyl-1H-benzimidazolo[1,2-c]quinazolin-1-ide;iridium
SMILESCC(C)(C)c1nc2ccc[c-]c2c2nc3ccccc3n12.[Ir]
InChIInChI=1S/C18H16N3.Ir/c1-18(2,3)17-20-13-9-5-4-8-12(13)16-19-14-10-6-7-11-15(14)21(16)17;/h4-7,9-11H,1-3H3;/q-1;
InChIKeyADKNUJFQTGXPPM-UHFFFAOYSA-N
MW466.56 g/mol
LogP4.13
Rot. Bonds

About 6-tert-butyl-1H-benzimidazolo[1,2-c]quinazolin-1-ide;iridium

6-tert-butyl-1H-benzimidazolo[1,2-c]quinazolin-1-ide;iridium (PubChem CID 140604455) has the molecular formula C18H16IrN3- and a molecular weight of 466.56 g/mol. Its IUPAC name is 6-tert-butyl-1H-benzimidazolo[1,2-c]quinazolin-1-ide;iridium.

Molecular Properties

Compound Name6-tert-butyl-1H-benzimidazolo[1,2-c]quinazolin-1-ide;iridium
PubChem CID140604455
Molecular FormulaC18H16IrN3-
Molecular Weight466.56 g/mol
Exact Mass467.10
IUPAC Name6-tert-butyl-1H-benzimidazolo[1,2-c]quinazolin-1-ide;iridium
SMILESCC(C)(C)c1nc2ccc[c-]c2c2nc3ccccc3n12.[Ir]
InChIInChI=1S/C18H16N3.Ir/c1-18(2,3)17-20-13-9-5-4-8-12(13)16-19-14-10-6-7-11-15(14)21(16)17;/h4-7,9-11H,1-3H3;/q-1;
InChIKeyADKNUJFQTGXPPM-UHFFFAOYSA-N
XLogP4.13
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.13
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

6-tert-butyl-4-methyl-1H-benzimidazolo[1,2-c]quinazolin-1-ide;iridium
CID 140604497
iridium;6-(2-methylphenyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide
CID 140604444
iridium;6-(2-phenylphenyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide
CID 140604477
6-tert-butyl-3-methylbenzimidazolo[1,2-c]quinazoline
CID 70651848
butane;6-tert-butylbenzimidazolo[1,2-c]quinazoline;ethane;ethene
CID 145369484
6-tert-butyl-1H-benzimidazolo[2,1-a]isoquinolin-1-ide;9-tert-butyl-1H-benzimidazolo[2,1-a]isoquinolin-1-ide;6-tert-butyl-1H-benzimidazolo[1,2-c]quinazolin-1-ide;3-tert-butyl-9,10-dimethyl-1H-benzimidazolo[2,1-f][1,6]naphthyridin-1-ide;3,6-ditert-butyl-1H-benzimidazolo[2,1-f][1,6]naphthyridin-1-ide;pentakis(iridium)
CID 159757292
3,6-ditert-butyl-1H-benzimidazolo[2,1-a][2,7]naphthyridin-1-ide;iridium
CID 140687846
6-tert-butyl-4-methylbenzimidazolo[1,2-c]quinazoline
CID 70652129
6-tert-butylbenzimidazolo[1,2-c]quinazoline;ethane;pent-2-ene
CID 144782045
10-[2-[3,5-bis[2-(6-tert-butylbenzimidazolo[1,2-c]quinazolin-10-yl)phenyl]phenyl]phenyl]-6-tert-butylbenzimidazolo[1,2-c]quinazoline
CID 134191334
CID 177271309
CID 177271309
CID 146929051
CID 146929051

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1H-benzimidazolo[1,2-c]quinazolin-1-ide;iridium?
The IUPAC name of 6-tert-butyl-1H-benzimidazolo[1,2-c]quinazolin-1-ide;iridium (CID 140604455) is 6-tert-butyl-1H-benzimidazolo[1,2-c]quinazolin-1-ide;iridium.
What is the SMILES notation for 6-tert-butyl-1H-benzimidazolo[1,2-c]quinazolin-1-ide;iridium?
The canonical SMILES for 6-tert-butyl-1H-benzimidazolo[1,2-c]quinazolin-1-ide;iridium is CC(C)(C)c1nc2ccc[c-]c2c2nc3ccccc3n12.[Ir].
What is the InChIKey of 6-tert-butyl-1H-benzimidazolo[1,2-c]quinazolin-1-ide;iridium?
The InChIKey is ADKNUJFQTGXPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N3.Ir/c1-18(2,3)17-20-13-9-5-4-8-12(13)16-19-14-10-6-7-11-15(14)21(16)17;/h4-7,9-11H,1-3H3;/q-1;.
What are the key properties of 6-tert-butyl-1H-benzimidazolo[1,2-c]quinazolin-1-ide;iridium?
6-tert-butyl-1H-benzimidazolo[1,2-c]quinazolin-1-ide;iridium has a molecular weight of 466.56 g/mol, XLogP of 4.13, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1H-benzimidazolo[1,2-c]quinazolin-1-ide;iridium is sourced from PubChem (CID 140604455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).