tris(2-(1-methylbenzimidazol-2-yl)quinolin-8-olate);praseodymium(3+);propan-2-ol;dihydrate

C54H48N9O6Pr — CID 139128385

IUPACtris(2-(1-methylbenzimidazol-2-yl)quinolin-8-olate);praseodymium(3+);propan-2-ol;dihydrate
SMILESCC(C)O.Cn1c(-c2ccc3cccc([O-])c3n2)nc2ccccc21.Cn1c(-c2ccc3cccc([O-])c3n2)nc2ccccc21.Cn1c(-c2ccc3cccc([O-])c3n2)nc2ccccc21.O.O.[Pr+3]
InChIInChI=1S/3C17H13N3O.C3H8O.2H2O.Pr/c3*1-20-14-7-3-2-6-12(14)19-17(20)13-10-9-11-5-4-8-15(21)16(11)18-13;1-3(2)4;;;/h3*2-10,21H,1H3;3-4H,1-2H3;2*1H2;/q;;;;;;+3/p-3
InChIKeyBEJZYBWCGOYGHU-UHFFFAOYSA-K
MW1059.94 g/mol
LogP7.32
Rot. Bonds3

About tris(2-(1-methylbenzimidazol-2-yl)quinolin-8-olate);praseodymium(3+);propan-2-ol;dihydrate

tris(2-(1-methylbenzimidazol-2-yl)quinolin-8-olate);praseodymium(3+);propan-2-ol;dihydrate (PubChem CID 139128385) has the molecular formula C54H48N9O6Pr and a molecular weight of 1059.94 g/mol. Its IUPAC name is tris(2-(1-methylbenzimidazol-2-yl)quinolin-8-olate);praseodymium(3+);propan-2-ol;dihydrate.

Molecular Properties

Compound Nametris(2-(1-methylbenzimidazol-2-yl)quinolin-8-olate);praseodymium(3+);propan-2-ol;dihydrate
PubChem CID139128385
Molecular FormulaC54H48N9O6Pr
Molecular Weight1059.94 g/mol
Exact Mass1059.28
IUPAC Nametris(2-(1-methylbenzimidazol-2-yl)quinolin-8-olate);praseodymium(3+);propan-2-ol;dihydrate
SMILESCC(C)O.Cn1c(-c2ccc3cccc([O-])c3n2)nc2ccccc21.Cn1c(-c2ccc3cccc([O-])c3n2)nc2ccccc21.Cn1c(-c2ccc3cccc([O-])c3n2)nc2ccccc21.O.O.[Pr+3]
InChIInChI=1S/3C17H13N3O.C3H8O.2H2O.Pr/c3*1-20-14-7-3-2-6-12(14)19-17(20)13-10-9-11-5-4-8-15(21)16(11)18-13;1-3(2)4;;;/h3*2-10,21H,1H3;3-4H,1-2H3;2*1H2;/q;;;;;;+3/p-3
InChIKeyBEJZYBWCGOYGHU-UHFFFAOYSA-K
XLogP7.32
TPSA244.54 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.94
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze tris(2-(1-methylbenzimidazol-2-yl)quinolin-8-olate);praseodymium(3+);propan-2-ol;dihydrate 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

1-Benzyl-2-[6-(1-benzylbenzimidazol-2-yl)-2-pyridinyl]benzimidazole;4,8-dioxidoquinoline-2-carboxylate;ruthenium(3+)
CID 139051956
Tetrakis(acetonitrile);ethanol;bis(europium(3+));hexakis(2-(1-methylbenzimidazol-2-yl)quinolin-8-olate)
CID 139128386
Bis(acetonitrile);tris(2-(1-butyl-6-methylbenzimidazol-2-yl)quinolin-8-olate);lanthanum(3+)
CID 139128387
Tris(2-(1-butyl-6-chlorobenzimidazol-2-yl)quinolin-8-olate);neodymium(3+)
CID 139128388
Pentakis(acetonitrile);tris(2-(1-butyl-5-methoxybenzimidazol-2-yl)quinolin-8-olate);neodymium(3+)
CID 139128389
Tris(2-(1-butyl-5-chlorobenzimidazol-2-yl)quinolin-8-olate);ethanol;neodymium(3+)
CID 139128390
Tetrakis(acetonitrile);tris(2-(1-butyl-5-methoxybenzimidazol-2-yl)quinolin-8-olate);lanthanum(3+)
CID 139128391
2-[2-Carbazol-9-id-1-yl-1-(3,5-dimethylphenyl)benzimidazol-4-yl]-4-(3,5-dimethylphenyl)quinolin-8-ol;platinum
CID 145741515
2-(2-Carbazol-9-id-1-yl-1-propan-2-ylbenzimidazol-4-yl)-4-(3,5-dimethylphenyl)quinolin-8-ol;platinum
CID 145741586
2-(2-Carbazol-9-id-1-yl-1-methylbenzimidazol-4-yl)-4-(3,5-dimethylphenyl)quinolin-8-ol;platinum
CID 145741590
2-[2-Carbazol-9-id-1-yl-1-(3-phenylphenyl)benzimidazol-4-yl]-4-(3,5-dimethylphenyl)quinolin-8-ol;platinum
CID 145741632
2-(2-Carbazol-9-id-1-yl-1-methylbenzimidazol-4-yl)quinolin-8-ol;platinum
CID 145741642

Frequently Asked Questions

What is the IUPAC name of tris(2-(1-methylbenzimidazol-2-yl)quinolin-8-olate);praseodymium(3+);propan-2-ol;dihydrate?
The IUPAC name of tris(2-(1-methylbenzimidazol-2-yl)quinolin-8-olate);praseodymium(3+);propan-2-ol;dihydrate (CID 139128385) is tris(2-(1-methylbenzimidazol-2-yl)quinolin-8-olate);praseodymium(3+);propan-2-ol;dihydrate.
What is the SMILES notation for tris(2-(1-methylbenzimidazol-2-yl)quinolin-8-olate);praseodymium(3+);propan-2-ol;dihydrate?
The canonical SMILES for tris(2-(1-methylbenzimidazol-2-yl)quinolin-8-olate);praseodymium(3+);propan-2-ol;dihydrate is CC(C)O.Cn1c(-c2ccc3cccc([O-])c3n2)nc2ccccc21.Cn1c(-c2ccc3cccc([O-])c3n2)nc2ccccc21.Cn1c(-c2ccc3cccc([O-])c3n2)nc2ccccc21.O.O.[Pr+3].
What is the InChIKey of tris(2-(1-methylbenzimidazol-2-yl)quinolin-8-olate);praseodymium(3+);propan-2-ol;dihydrate?
The InChIKey is BEJZYBWCGOYGHU-UHFFFAOYSA-K. The full InChI is InChI=1S/3C17H13N3O.C3H8O.2H2O.Pr/c3*1-20-14-7-3-2-6-12(14)19-17(20)13-10-9-11-5-4-8-15(21)16(11)18-13;1-3(2)4;;;/h3*2-10,21H,1H3;3-4H,1-2H3;2*1H2;/q;;;;;;+3/p-3.
What are the key properties of tris(2-(1-methylbenzimidazol-2-yl)quinolin-8-olate);praseodymium(3+);propan-2-ol;dihydrate?
tris(2-(1-methylbenzimidazol-2-yl)quinolin-8-olate);praseodymium(3+);propan-2-ol;dihydrate has a molecular weight of 1059.94 g/mol, XLogP of 7.32, 3 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-(1-methylbenzimidazol-2-yl)quinolin-8-olate);praseodymium(3+);propan-2-ol;dihydrate is sourced from PubChem (CID 139128385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).