tetrakis(acetonitrile);ethanol;bis(europium(3+));hexakis(2-(1-methylbenzimidazol-2-yl)quinolin-8-olate)

C114H96Eu2N22O8 — CID 139128386

IUPACtetrakis(acetonitrile);ethanol;bis(europium(3+));hexakis(2-(1-methylbenzimidazol-2-yl)quinolin-8-olate)
SMILESCC#N.CC#N.CC#N.CC#N.CCO.CCO.Cn1c(-c2ccc3cccc([O-])c3n2)nc2ccccc21.Cn1c(-c2ccc3cccc([O-])c3n2)nc2ccccc21.Cn1c(-c2ccc3cccc([O-])c3n2)nc2ccccc21.Cn1c(-c2ccc3cccc([O-])c3n2)nc2ccccc21.Cn1c(-c2ccc3cccc([O-])c3n2)nc2ccccc21.Cn1c(-c2ccc3cccc([O-])c3n2)nc2ccccc21.[Eu+3].[Eu+3]
InChIInChI=1S/6C17H13N3O.4C2H3N.2C2H6O.2Eu/c6*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;6*1-2-3;;/h6*2-10,21H,1H3;4*1H3;2*3H,2H2,1H3;;/q;;;;;;;;;;;;2*+3/p-6
InChIKeyHDJTUPIKKCWBPT-UHFFFAOYSA-H
MW2206.10 g/mol
LogP19.29
Rot. Bonds6

About tetrakis(acetonitrile);ethanol;bis(europium(3+));hexakis(2-(1-methylbenzimidazol-2-yl)quinolin-8-olate)

tetrakis(acetonitrile);ethanol;bis(europium(3+));hexakis(2-(1-methylbenzimidazol-2-yl)quinolin-8-olate) (PubChem CID 139128386) has the molecular formula C114H96Eu2N22O8 and a molecular weight of 2206.10 g/mol. Its IUPAC name is tetrakis(acetonitrile);ethanol;bis(europium(3+));hexakis(2-(1-methylbenzimidazol-2-yl)quinolin-8-olate).

Molecular Properties

Compound Nametetrakis(acetonitrile);ethanol;bis(europium(3+));hexakis(2-(1-methylbenzimidazol-2-yl)quinolin-8-olate)
PubChem CID139128386
Molecular FormulaC114H96Eu2N22O8
Molecular Weight2206.10 g/mol
Exact Mass2206.62
IUPAC Nametetrakis(acetonitrile);ethanol;bis(europium(3+));hexakis(2-(1-methylbenzimidazol-2-yl)quinolin-8-olate)
SMILESCC#N.CC#N.CC#N.CC#N.CCO.CCO.Cn1c(-c2ccc3cccc([O-])c3n2)nc2ccccc21.Cn1c(-c2ccc3cccc([O-])c3n2)nc2ccccc21.Cn1c(-c2ccc3cccc([O-])c3n2)nc2ccccc21.Cn1c(-c2ccc3cccc([O-])c3n2)nc2ccccc21.Cn1c(-c2ccc3cccc([O-])c3n2)nc2ccccc21.Cn1c(-c2ccc3cccc([O-])c3n2)nc2ccccc21.[Eu+3].[Eu+3]
InChIInChI=1S/6C17H13N3O.4C2H3N.2C2H6O.2Eu/c6*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;6*1-2-3;;/h6*2-10,21H,1H3;4*1H3;2*3H,2H2,1H3;;/q;;;;;;;;;;;;2*+3/p-6
InChIKeyHDJTUPIKKCWBPT-UHFFFAOYSA-H
XLogP19.29
TPSA458.24 Ų
H-Bond Donors2
H-Bond Acceptors30
Rotatable Bonds6
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002206.10
LogP ≤ 519.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1030

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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
Tris(2-(1-methylbenzimidazol-2-yl)quinolin-8-olate);praseodymium(3+);propan-2-ol;dihydrate
CID 139128385
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
bis(dysprosium(3+));tetrakis(2-[2-(1H-imidazol-4-yl)ethyliminomethyl]quinolin-8-olate);methanol;diperchlorate
CID 139200359
2-[2-Carbazol-9-id-1-yl-1-(3,5-dimethylphenyl)benzimidazol-4-yl]-4-(3,5-dimethylphenyl)quinolin-8-ol;2-[2-carbazol-9-id-1-yl-1-(3-phenylphenyl)benzimidazol-4-yl]-4-(3,5-dimethylphenyl)quinolin-8-ol;2-(2-carbazol-9-id-1-yl-1-propan-2-ylbenzimidazol-4-yl)-4-phenylquinolin-8-ol;2-(2-carbazol-9-id-1-yl-1-propan-2-ylbenzimidazol-4-yl)quinolin-8-ol;platinum
CID 157143908
2-[4-[3,5-Di(propan-2-yl)phenyl]-6-[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]benzene-2-id-1-yl]-2-pyridinyl]phenol;4-[3,5-di(propan-2-yl)phenyl]-2-[6-[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]benzene-2-id-1-yl]-2-pyridinyl]phenol;2-[4-[3,5-di(propan-2-yl)phenyl]-6-[1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazol-4-yl]-2-pyridinyl]phenol;4-[3,5-di(propan-2-yl)phenyl]-2-[6-[1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazol-4-yl]-2-pyridinyl]phenol;platinum
CID 157237688
11-Methyl-10-aza-1-azoniahexacyclo[10.9.0.02,10.03,8.04,20.016,21]henicosa-1,3(8),4,6,11,16(21),17,19-octaene;11-methyl-13,13-diphenyl-14-oxa-10-aza-1-azonia-13-silahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-1,3(8),4,6,11,15,17,19-octaene;11-methyl-14,14-diphenyl-13-oxa-10-aza-1-azonia-14-silahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-1,3(8),4,6,11,15,17,19-octaene;11-methyl-17-propan-2-yl-10-aza-1-azoniahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-1,3(8),4,6,11,15(20),16,18-octaene;11,13,13-trimethyl-14-oxa-10-aza-1-azonia-13-silahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-1,3(8),4,6,11,15,17,19-octaene;11,14,14-trimethyl-13-oxa-10-aza-1-azonia-14-silahexacyclo[10.8.0.02,10.03,8.04,19.015,20]icosa-1,3(8),4,6,11,15,17,19-octaene
CID 157263376
2-[2-(5-Tert-butylindol-1-id-7-yl)-1-(3,5-dimethylphenyl)benzimidazol-4-yl]quinolin-8-ol;2-[2-(5-tert-butylindol-1-id-7-yl)-1-phenylbenzimidazol-4-yl]-4-(3,5-dimethylphenyl)quinolin-8-ol;2-[2-(5-tert-butylindol-1-id-7-yl)-1-phenylbenzimidazol-4-yl]-4-phenylquinolin-8-ol;2-[2-(5-tert-butylindol-1-id-7-yl)-1-phenylbenzimidazol-4-yl]quinolin-8-ol;2-[2-(5-tert-butylindol-1-id-7-yl)-1-(3-phenylphenyl)benzimidazol-4-yl]quinolin-8-ol;ethane;platinum
CID 157417015

Frequently Asked Questions

What is the IUPAC name of tetrakis(acetonitrile);ethanol;bis(europium(3+));hexakis(2-(1-methylbenzimidazol-2-yl)quinolin-8-olate)?
The IUPAC name of tetrakis(acetonitrile);ethanol;bis(europium(3+));hexakis(2-(1-methylbenzimidazol-2-yl)quinolin-8-olate) (CID 139128386) is tetrakis(acetonitrile);ethanol;bis(europium(3+));hexakis(2-(1-methylbenzimidazol-2-yl)quinolin-8-olate).
What is the SMILES notation for tetrakis(acetonitrile);ethanol;bis(europium(3+));hexakis(2-(1-methylbenzimidazol-2-yl)quinolin-8-olate)?
The canonical SMILES for tetrakis(acetonitrile);ethanol;bis(europium(3+));hexakis(2-(1-methylbenzimidazol-2-yl)quinolin-8-olate) is CC#N.CC#N.CC#N.CC#N.CCO.CCO.Cn1c(-c2ccc3cccc([O-])c3n2)nc2ccccc21.Cn1c(-c2ccc3cccc([O-])c3n2)nc2ccccc21.Cn1c(-c2ccc3cccc([O-])c3n2)nc2ccccc21.Cn1c(-c2ccc3cccc([O-])c3n2)nc2ccccc21.Cn1c(-c2ccc3cccc([O-])c3n2)nc2ccccc21.Cn1c(-c2ccc3cccc([O-])c3n2)nc2ccccc21.[Eu+3].[Eu+3].
What is the InChIKey of tetrakis(acetonitrile);ethanol;bis(europium(3+));hexakis(2-(1-methylbenzimidazol-2-yl)quinolin-8-olate)?
The InChIKey is HDJTUPIKKCWBPT-UHFFFAOYSA-H. The full InChI is InChI=1S/6C17H13N3O.4C2H3N.2C2H6O.2Eu/c6*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;6*1-2-3;;/h6*2-10,21H,1H3;4*1H3;2*3H,2H2,1H3;;/q;;;;;;;;;;;;2*+3/p-6.
What are the key properties of tetrakis(acetonitrile);ethanol;bis(europium(3+));hexakis(2-(1-methylbenzimidazol-2-yl)quinolin-8-olate)?
tetrakis(acetonitrile);ethanol;bis(europium(3+));hexakis(2-(1-methylbenzimidazol-2-yl)quinolin-8-olate) has a molecular weight of 2206.10 g/mol, XLogP of 19.29, 6 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(acetonitrile);ethanol;bis(europium(3+));hexakis(2-(1-methylbenzimidazol-2-yl)quinolin-8-olate) is sourced from PubChem (CID 139128386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).