tris(2-(1-butyl-5-chlorobenzimidazol-2-yl)quinolin-8-olate);ethanol;neodymium(3+)

C64H63Cl3N9NdO5 — CID 139128390

IUPACtris(2-(1-butyl-5-chlorobenzimidazol-2-yl)quinolin-8-olate);ethanol;neodymium(3+)
SMILESCCCCn1c(-c2ccc3cccc([O-])c3n2)nc2cc(Cl)ccc21.CCCCn1c(-c2ccc3cccc([O-])c3n2)nc2cc(Cl)ccc21.CCCCn1c(-c2ccc3cccc([O-])c3n2)nc2cc(Cl)ccc21.CCO.CCO.[Nd+3]
InChIInChI=1S/3C20H18ClN3O.2C2H6O.Nd/c3*1-2-3-11-24-17-10-8-14(21)12-16(17)23-20(24)15-9-7-13-5-4-6-18(25)19(13)22-15;2*1-2-3;/h3*4-10,12,25H,2-3,11H2,1H3;2*3H,2H2,1H3;/q;;;;;+3/p-3
InChIKeyLSWPAYKGQQHGDR-UHFFFAOYSA-K
MW1288.86 g/mol
LogP14.33
Rot. Bonds12

About tris(2-(1-butyl-5-chlorobenzimidazol-2-yl)quinolin-8-olate);ethanol;neodymium(3+)

tris(2-(1-butyl-5-chlorobenzimidazol-2-yl)quinolin-8-olate);ethanol;neodymium(3+) (PubChem CID 139128390) has the molecular formula C64H63Cl3N9NdO5 and a molecular weight of 1288.86 g/mol. Its IUPAC name is tris(2-(1-butyl-5-chlorobenzimidazol-2-yl)quinolin-8-olate);ethanol;neodymium(3+).

Molecular Properties

Compound Nametris(2-(1-butyl-5-chlorobenzimidazol-2-yl)quinolin-8-olate);ethanol;neodymium(3+)
PubChem CID139128390
Molecular FormulaC64H63Cl3N9NdO5
Molecular Weight1288.86 g/mol
Exact Mass1284.31
IUPAC Nametris(2-(1-butyl-5-chlorobenzimidazol-2-yl)quinolin-8-olate);ethanol;neodymium(3+)
SMILESCCCCn1c(-c2ccc3cccc([O-])c3n2)nc2cc(Cl)ccc21.CCCCn1c(-c2ccc3cccc([O-])c3n2)nc2cc(Cl)ccc21.CCCCn1c(-c2ccc3cccc([O-])c3n2)nc2cc(Cl)ccc21.CCO.CCO.[Nd+3]
InChIInChI=1S/3C20H18ClN3O.2C2H6O.Nd/c3*1-2-3-11-24-17-10-8-14(21)12-16(17)23-20(24)15-9-7-13-5-4-6-18(25)19(13)22-15;2*1-2-3;/h3*4-10,12,25H,2-3,11H2,1H3;2*3H,2H2,1H3;/q;;;;;+3/p-3
InChIKeyLSWPAYKGQQHGDR-UHFFFAOYSA-K
XLogP14.33
TPSA201.77 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001288.86
LogP ≤ 514.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze tris(2-(1-butyl-5-chlorobenzimidazol-2-yl)quinolin-8-olate);ethanol;neodymium(3+) 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

2-(1-Butyl-6-chlorobenzimidazol-2-yl)quinolin-8-ol
CID 139128384
Tris(2-(1-methylbenzimidazol-2-yl)quinolin-8-olate);praseodymium(3+);propan-2-ol;dihydrate
CID 139128385
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

Frequently Asked Questions

What is the IUPAC name of tris(2-(1-butyl-5-chlorobenzimidazol-2-yl)quinolin-8-olate);ethanol;neodymium(3+)?
The IUPAC name of tris(2-(1-butyl-5-chlorobenzimidazol-2-yl)quinolin-8-olate);ethanol;neodymium(3+) (CID 139128390) is tris(2-(1-butyl-5-chlorobenzimidazol-2-yl)quinolin-8-olate);ethanol;neodymium(3+).
What is the SMILES notation for tris(2-(1-butyl-5-chlorobenzimidazol-2-yl)quinolin-8-olate);ethanol;neodymium(3+)?
The canonical SMILES for tris(2-(1-butyl-5-chlorobenzimidazol-2-yl)quinolin-8-olate);ethanol;neodymium(3+) is CCCCn1c(-c2ccc3cccc([O-])c3n2)nc2cc(Cl)ccc21.CCCCn1c(-c2ccc3cccc([O-])c3n2)nc2cc(Cl)ccc21.CCCCn1c(-c2ccc3cccc([O-])c3n2)nc2cc(Cl)ccc21.CCO.CCO.[Nd+3].
What is the InChIKey of tris(2-(1-butyl-5-chlorobenzimidazol-2-yl)quinolin-8-olate);ethanol;neodymium(3+)?
The InChIKey is LSWPAYKGQQHGDR-UHFFFAOYSA-K. The full InChI is InChI=1S/3C20H18ClN3O.2C2H6O.Nd/c3*1-2-3-11-24-17-10-8-14(21)12-16(17)23-20(24)15-9-7-13-5-4-6-18(25)19(13)22-15;2*1-2-3;/h3*4-10,12,25H,2-3,11H2,1H3;2*3H,2H2,1H3;/q;;;;;+3/p-3.
What are the key properties of tris(2-(1-butyl-5-chlorobenzimidazol-2-yl)quinolin-8-olate);ethanol;neodymium(3+)?
tris(2-(1-butyl-5-chlorobenzimidazol-2-yl)quinolin-8-olate);ethanol;neodymium(3+) has a molecular weight of 1288.86 g/mol, XLogP of 14.33, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-(1-butyl-5-chlorobenzimidazol-2-yl)quinolin-8-olate);ethanol;neodymium(3+) is sourced from PubChem (CID 139128390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).