tris(2-(1-butyl-6-chlorobenzimidazol-2-yl)quinolin-8-olate);neodymium(3+)

C60H51Cl3N9NdO3 — CID 139128388

IUPACtris(2-(1-butyl-6-chlorobenzimidazol-2-yl)quinolin-8-olate);neodymium(3+)
SMILESCCCCn1c(-c2ccc3cccc([O-])c3n2)nc2ccc(Cl)cc21.CCCCn1c(-c2ccc3cccc([O-])c3n2)nc2ccc(Cl)cc21.CCCCn1c(-c2ccc3cccc([O-])c3n2)nc2ccc(Cl)cc21.[Nd+3]
InChIInChI=1S/3C20H18ClN3O.Nd/c3*1-2-3-11-24-17-12-14(21)8-10-15(17)23-20(24)16-9-7-13-5-4-6-18(25)19(13)22-16;/h3*4-10,12,25H,2-3,11H2,1H3;/q;;;+3/p-3
InChIKeyJDENEWLYHYZHFK-UHFFFAOYSA-K
MW1196.73 g/mol
LogP14.34
Rot. Bonds12

About tris(2-(1-butyl-6-chlorobenzimidazol-2-yl)quinolin-8-olate);neodymium(3+)

tris(2-(1-butyl-6-chlorobenzimidazol-2-yl)quinolin-8-olate);neodymium(3+) (PubChem CID 139128388) has the molecular formula C60H51Cl3N9NdO3 and a molecular weight of 1196.73 g/mol. Its IUPAC name is tris(2-(1-butyl-6-chlorobenzimidazol-2-yl)quinolin-8-olate);neodymium(3+).

Molecular Properties

Compound Nametris(2-(1-butyl-6-chlorobenzimidazol-2-yl)quinolin-8-olate);neodymium(3+)
PubChem CID139128388
Molecular FormulaC60H51Cl3N9NdO3
Molecular Weight1196.73 g/mol
Exact Mass1192.23
IUPAC Nametris(2-(1-butyl-6-chlorobenzimidazol-2-yl)quinolin-8-olate);neodymium(3+)
SMILESCCCCn1c(-c2ccc3cccc([O-])c3n2)nc2ccc(Cl)cc21.CCCCn1c(-c2ccc3cccc([O-])c3n2)nc2ccc(Cl)cc21.CCCCn1c(-c2ccc3cccc([O-])c3n2)nc2ccc(Cl)cc21.[Nd+3]
InChIInChI=1S/3C20H18ClN3O.Nd/c3*1-2-3-11-24-17-12-14(21)8-10-15(17)23-20(24)16-9-7-13-5-4-6-18(25)19(13)22-16;/h3*4-10,12,25H,2-3,11H2,1H3;/q;;;+3/p-3
InChIKeyJDENEWLYHYZHFK-UHFFFAOYSA-K
XLogP14.34
TPSA161.31 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001196.73
LogP ≤ 514.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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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
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-[3,5-Bis(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole;tri(quinolin-8-yloxy)alumane
CID 161848211

Frequently Asked Questions

What is the IUPAC name of tris(2-(1-butyl-6-chlorobenzimidazol-2-yl)quinolin-8-olate);neodymium(3+)?
The IUPAC name of tris(2-(1-butyl-6-chlorobenzimidazol-2-yl)quinolin-8-olate);neodymium(3+) (CID 139128388) is tris(2-(1-butyl-6-chlorobenzimidazol-2-yl)quinolin-8-olate);neodymium(3+).
What is the SMILES notation for tris(2-(1-butyl-6-chlorobenzimidazol-2-yl)quinolin-8-olate);neodymium(3+)?
The canonical SMILES for tris(2-(1-butyl-6-chlorobenzimidazol-2-yl)quinolin-8-olate);neodymium(3+) is CCCCn1c(-c2ccc3cccc([O-])c3n2)nc2ccc(Cl)cc21.CCCCn1c(-c2ccc3cccc([O-])c3n2)nc2ccc(Cl)cc21.CCCCn1c(-c2ccc3cccc([O-])c3n2)nc2ccc(Cl)cc21.[Nd+3].
What is the InChIKey of tris(2-(1-butyl-6-chlorobenzimidazol-2-yl)quinolin-8-olate);neodymium(3+)?
The InChIKey is JDENEWLYHYZHFK-UHFFFAOYSA-K. The full InChI is InChI=1S/3C20H18ClN3O.Nd/c3*1-2-3-11-24-17-12-14(21)8-10-15(17)23-20(24)16-9-7-13-5-4-6-18(25)19(13)22-16;/h3*4-10,12,25H,2-3,11H2,1H3;/q;;;+3/p-3.
What are the key properties of tris(2-(1-butyl-6-chlorobenzimidazol-2-yl)quinolin-8-olate);neodymium(3+)?
tris(2-(1-butyl-6-chlorobenzimidazol-2-yl)quinolin-8-olate);neodymium(3+) has a molecular weight of 1196.73 g/mol, XLogP of 14.34, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-(1-butyl-6-chlorobenzimidazol-2-yl)quinolin-8-olate);neodymium(3+) is sourced from PubChem (CID 139128388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).