3,6-ditert-butyl-1H-benzimidazolo[2,1-a][2,7]naphthyridin-1-ide;iridium

C22H24IrN3- — CID 140687846

IUPAC3,6-ditert-butyl-1H-benzimidazolo[2,1-a][2,7]naphthyridin-1-ide;iridium
SMILESCC(C)(C)c1cc2cc(C(C)(C)C)n3c4ccccc4nc3c2[c-]n1.[Ir]
InChIInChI=1S/C22H24N3.Ir/c1-21(2,3)18-11-14-12-19(22(4,5)6)25-17-10-8-7-9-16(17)24-20(25)15(14)13-23-18;/h7-12H,1-6H3;/q-1;
InChIKeyLGXIOXSESZMCSI-UHFFFAOYSA-N
MW522.67 g/mol
LogP5.43
Rot. Bonds

About 3,6-ditert-butyl-1H-benzimidazolo[2,1-a][2,7]naphthyridin-1-ide;iridium

3,6-ditert-butyl-1H-benzimidazolo[2,1-a][2,7]naphthyridin-1-ide;iridium (PubChem CID 140687846) has the molecular formula C22H24IrN3- and a molecular weight of 522.67 g/mol. Its IUPAC name is 3,6-ditert-butyl-1H-benzimidazolo[2,1-a][2,7]naphthyridin-1-ide;iridium.

Molecular Properties

Compound Name3,6-ditert-butyl-1H-benzimidazolo[2,1-a][2,7]naphthyridin-1-ide;iridium
PubChem CID140687846
Molecular FormulaC22H24IrN3-
Molecular Weight522.67 g/mol
Exact Mass523.16
IUPAC Name3,6-ditert-butyl-1H-benzimidazolo[2,1-a][2,7]naphthyridin-1-ide;iridium
SMILESCC(C)(C)c1cc2cc(C(C)(C)C)n3c4ccccc4nc3c2[c-]n1.[Ir]
InChIInChI=1S/C22H24N3.Ir/c1-21(2,3)18-11-14-12-19(22(4,5)6)25-17-10-8-7-9-16(17)24-20(25)15(14)13-23-18;/h7-12H,1-6H3;/q-1;
InChIKeyLGXIOXSESZMCSI-UHFFFAOYSA-N
XLogP5.43
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.67
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,6-ditert-butyl-1H-benzimidazolo[2,1-a][2,7]naphthyridin-1-ide;iridium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-tert-butyl-1H-benzimidazolo[1,2-c]quinazolin-1-ide;iridium
CID 140604455
6-tert-butylbenzimidazolo[2,1-a]isoquinoline;ethane;pent-2-ene
CID 144642796
6-tert-butyl-4-methyl-1H-benzimidazolo[1,2-c]quinazolin-1-ide;iridium
CID 140604497
3,6-ditert-butyl-1-methylbenzimidazolo[2,1-f][1,6]naphthyridine;ethane;ethyl(methylidene)phosphane
CID 144631358
6-tert-butyl-3-methylbenzimidazolo[1,2-c]quinazoline
CID 70651848
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
CID 88965064
CID 88965064
CID 149012346
CID 149012346
iridium;6-(2-methylphenyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide
CID 140604444
6-tert-butyl-4-methylbenzimidazolo[1,2-c]quinazoline
CID 70652129
CID 153277945
CID 153277945
butane;6-tert-butylbenzimidazolo[1,2-c]quinazoline;ethane;ethene
CID 145369484

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-1H-benzimidazolo[2,1-a][2,7]naphthyridin-1-ide;iridium?
The IUPAC name of 3,6-ditert-butyl-1H-benzimidazolo[2,1-a][2,7]naphthyridin-1-ide;iridium (CID 140687846) is 3,6-ditert-butyl-1H-benzimidazolo[2,1-a][2,7]naphthyridin-1-ide;iridium.
What is the SMILES notation for 3,6-ditert-butyl-1H-benzimidazolo[2,1-a][2,7]naphthyridin-1-ide;iridium?
The canonical SMILES for 3,6-ditert-butyl-1H-benzimidazolo[2,1-a][2,7]naphthyridin-1-ide;iridium is CC(C)(C)c1cc2cc(C(C)(C)C)n3c4ccccc4nc3c2[c-]n1.[Ir].
What is the InChIKey of 3,6-ditert-butyl-1H-benzimidazolo[2,1-a][2,7]naphthyridin-1-ide;iridium?
The InChIKey is LGXIOXSESZMCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N3.Ir/c1-21(2,3)18-11-14-12-19(22(4,5)6)25-17-10-8-7-9-16(17)24-20(25)15(14)13-23-18;/h7-12H,1-6H3;/q-1;.
What are the key properties of 3,6-ditert-butyl-1H-benzimidazolo[2,1-a][2,7]naphthyridin-1-ide;iridium?
3,6-ditert-butyl-1H-benzimidazolo[2,1-a][2,7]naphthyridin-1-ide;iridium has a molecular weight of 522.67 g/mol, XLogP of 5.43, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-1H-benzimidazolo[2,1-a][2,7]naphthyridin-1-ide;iridium is sourced from PubChem (CID 140687846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).