bis(acetonitrile);tris(2-(1-butyl-6-methylbenzimidazol-2-yl)quinolin-8-olate);lanthanum(3+)

C67H66LaN11O3 — CID 139128387

IUPACbis(acetonitrile);tris(2-(1-butyl-6-methylbenzimidazol-2-yl)quinolin-8-olate);lanthanum(3+)
SMILESCC#N.CC#N.CCCCn1c(-c2ccc3cccc([O-])c3n2)nc2ccc(C)cc21.CCCCn1c(-c2ccc3cccc([O-])c3n2)nc2ccc(C)cc21.CCCCn1c(-c2ccc3cccc([O-])c3n2)nc2ccc(C)cc21.[La+3]
InChIInChI=1S/3C21H21N3O.2C2H3N.La/c3*1-3-4-12-24-18-13-14(2)8-10-16(18)23-21(24)17-11-9-15-6-5-7-19(25)20(15)22-17;2*1-2-3;/h3*5-11,13,25H,3-4,12H2,1-2H3;2*1H3;/q;;;;;+3/p-3
InChIKeySDVARUVIDDLCCB-UHFFFAOYSA-K
MW1212.24 g/mol
LogP14.36
Rot. Bonds12

About bis(acetonitrile);tris(2-(1-butyl-6-methylbenzimidazol-2-yl)quinolin-8-olate);lanthanum(3+)

bis(acetonitrile);tris(2-(1-butyl-6-methylbenzimidazol-2-yl)quinolin-8-olate);lanthanum(3+) (PubChem CID 139128387) has the molecular formula C67H66LaN11O3 and a molecular weight of 1212.24 g/mol. Its IUPAC name is bis(acetonitrile);tris(2-(1-butyl-6-methylbenzimidazol-2-yl)quinolin-8-olate);lanthanum(3+).

Molecular Properties

Compound Namebis(acetonitrile);tris(2-(1-butyl-6-methylbenzimidazol-2-yl)quinolin-8-olate);lanthanum(3+)
PubChem CID139128387
Molecular FormulaC67H66LaN11O3
Molecular Weight1212.24 g/mol
Exact Mass1211.44
IUPAC Namebis(acetonitrile);tris(2-(1-butyl-6-methylbenzimidazol-2-yl)quinolin-8-olate);lanthanum(3+)
SMILESCC#N.CC#N.CCCCn1c(-c2ccc3cccc([O-])c3n2)nc2ccc(C)cc21.CCCCn1c(-c2ccc3cccc([O-])c3n2)nc2ccc(C)cc21.CCCCn1c(-c2ccc3cccc([O-])c3n2)nc2ccc(C)cc21.[La+3]
InChIInChI=1S/3C21H21N3O.2C2H3N.La/c3*1-3-4-12-24-18-13-14(2)8-10-16(18)23-21(24)17-11-9-15-6-5-7-19(25)20(15)22-17;2*1-2-3;/h3*5-11,13,25H,3-4,12H2,1-2H3;2*1H3;/q;;;;;+3/p-3
InChIKeySDVARUVIDDLCCB-UHFFFAOYSA-K
XLogP14.36
TPSA208.89 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001212.24
LogP ≤ 514.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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Related Compounds

4-N,4-N-bis[2,5-dimethyl-4-(N-(3-methylphenyl)anilino)phenyl]-2,5-dimethyl-1-N-(3-methylphenyl)-1-N-phenylbenzene-1,4-diamine;1-[4,6-bis[2-(trifluoromethyl)benzimidazol-1-yl]-1,3,5-triazin-2-yl]-2-(trifluoromethyl)benzimidazole;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;tri(quinolin-8-yloxy)alumane
CID 158788116
CID 159204676
CID 159204676
(1R,28R)-2,29,57-trioxa-12,27,39,54-tetraza-9,55-diazonia-1,28-diboranuidahexadecacyclo[28.24.2.27,10.11,28.03,8.09,28.011,27.013,26.014,19.020,25.034,56.037,55.038,54.040,53.041,46.047,52]nonapentaconta-3,5,7,9,11,13(26),14,16,18,20,22,24,30,32,34(56),35,37(55),38,40(53),41,43,45,47,49,51,58-hexacosaene
CID 139041013
1-Benzyl-2-[6-(1-benzylbenzimidazol-2-yl)-2-pyridinyl]benzimidazole;4,8-dioxidoquinoline-2-carboxylate;ruthenium(3+)
CID 139051956
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
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-(3,6-Ditert-butylcarbazol-9-id-1-yl)-1-propan-2-ylbenzimidazol-4-yl]-4-(3,5-dimethylphenyl)quinolin-8-ol;platinum
CID 145741527

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);tris(2-(1-butyl-6-methylbenzimidazol-2-yl)quinolin-8-olate);lanthanum(3+)?
The IUPAC name of bis(acetonitrile);tris(2-(1-butyl-6-methylbenzimidazol-2-yl)quinolin-8-olate);lanthanum(3+) (CID 139128387) is bis(acetonitrile);tris(2-(1-butyl-6-methylbenzimidazol-2-yl)quinolin-8-olate);lanthanum(3+).
What is the SMILES notation for bis(acetonitrile);tris(2-(1-butyl-6-methylbenzimidazol-2-yl)quinolin-8-olate);lanthanum(3+)?
The canonical SMILES for bis(acetonitrile);tris(2-(1-butyl-6-methylbenzimidazol-2-yl)quinolin-8-olate);lanthanum(3+) is CC#N.CC#N.CCCCn1c(-c2ccc3cccc([O-])c3n2)nc2ccc(C)cc21.CCCCn1c(-c2ccc3cccc([O-])c3n2)nc2ccc(C)cc21.CCCCn1c(-c2ccc3cccc([O-])c3n2)nc2ccc(C)cc21.[La+3].
What is the InChIKey of bis(acetonitrile);tris(2-(1-butyl-6-methylbenzimidazol-2-yl)quinolin-8-olate);lanthanum(3+)?
The InChIKey is SDVARUVIDDLCCB-UHFFFAOYSA-K. The full InChI is InChI=1S/3C21H21N3O.2C2H3N.La/c3*1-3-4-12-24-18-13-14(2)8-10-16(18)23-21(24)17-11-9-15-6-5-7-19(25)20(15)22-17;2*1-2-3;/h3*5-11,13,25H,3-4,12H2,1-2H3;2*1H3;/q;;;;;+3/p-3.
What are the key properties of bis(acetonitrile);tris(2-(1-butyl-6-methylbenzimidazol-2-yl)quinolin-8-olate);lanthanum(3+)?
bis(acetonitrile);tris(2-(1-butyl-6-methylbenzimidazol-2-yl)quinolin-8-olate);lanthanum(3+) has a molecular weight of 1212.24 g/mol, XLogP of 14.36, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);tris(2-(1-butyl-6-methylbenzimidazol-2-yl)quinolin-8-olate);lanthanum(3+) is sourced from PubChem (CID 139128387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).