pentakis(acetonitrile);tris(2-(1-butyl-5-methoxybenzimidazol-2-yl)quinolin-8-olate);neodymium(3+)

C73H75N14NdO6 — CID 139128389

IUPACpentakis(acetonitrile);tris(2-(1-butyl-5-methoxybenzimidazol-2-yl)quinolin-8-olate);neodymium(3+)
SMILESCC#N.CC#N.CC#N.CC#N.CC#N.CCCCn1c(-c2ccc3cccc([O-])c3n2)nc2cc(OC)ccc21.CCCCn1c(-c2ccc3cccc([O-])c3n2)nc2cc(OC)ccc21.CCCCn1c(-c2ccc3cccc([O-])c3n2)nc2cc(OC)ccc21.[Nd+3]
InChIInChI=1S/3C21H21N3O2.5C2H3N.Nd/c3*1-3-4-12-24-18-11-9-15(26-2)13-17(18)23-21(24)16-10-8-14-6-5-7-19(25)20(14)22-16;5*1-2-3;/h3*5-11,13,25H,3-4,12H2,1-2H3;5*1H3;/q;;;;;;;;+3/p-3
InChIKeyOMPSCPNSIOBLLA-UHFFFAOYSA-K
MW1388.73 g/mol
LogP15.05
Rot. Bonds15

About pentakis(acetonitrile);tris(2-(1-butyl-5-methoxybenzimidazol-2-yl)quinolin-8-olate);neodymium(3+)

pentakis(acetonitrile);tris(2-(1-butyl-5-methoxybenzimidazol-2-yl)quinolin-8-olate);neodymium(3+) (PubChem CID 139128389) has the molecular formula C73H75N14NdO6 and a molecular weight of 1388.73 g/mol. Its IUPAC name is pentakis(acetonitrile);tris(2-(1-butyl-5-methoxybenzimidazol-2-yl)quinolin-8-olate);neodymium(3+).

Molecular Properties

Compound Namepentakis(acetonitrile);tris(2-(1-butyl-5-methoxybenzimidazol-2-yl)quinolin-8-olate);neodymium(3+)
PubChem CID139128389
Molecular FormulaC73H75N14NdO6
Molecular Weight1388.73 g/mol
Exact Mass1385.51
IUPAC Namepentakis(acetonitrile);tris(2-(1-butyl-5-methoxybenzimidazol-2-yl)quinolin-8-olate);neodymium(3+)
SMILESCC#N.CC#N.CC#N.CC#N.CC#N.CCCCn1c(-c2ccc3cccc([O-])c3n2)nc2cc(OC)ccc21.CCCCn1c(-c2ccc3cccc([O-])c3n2)nc2cc(OC)ccc21.CCCCn1c(-c2ccc3cccc([O-])c3n2)nc2cc(OC)ccc21.[Nd+3]
InChIInChI=1S/3C21H21N3O2.5C2H3N.Nd/c3*1-3-4-12-24-18-11-9-15(26-2)13-17(18)23-21(24)16-10-8-14-6-5-7-19(25)20(14)22-16;5*1-2-3;/h3*5-11,13,25H,3-4,12H2,1-2H3;5*1H3;/q;;;;;;;;+3/p-3
InChIKeyOMPSCPNSIOBLLA-UHFFFAOYSA-K
XLogP15.05
TPSA307.95 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001388.73
LogP ≤ 515.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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Related Compounds

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
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
9-(19-Phenyl-2,9,11,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,10,13,15,17-octaen-9-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene
CID 154646554
9-(9-Phenyl-1,9,11,13-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaen-13-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene
CID 154646583
9-(19-Phenyl-2,9,11,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,9,13,15,17-octaen-11-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene
CID 154646821
9-(11-Phenyl-2,9,11,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,9,13,15,17-octaen-19-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene
CID 154646884
9-(13-Phenyl-1,9,11,13-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaen-9-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene
CID 154646908
9-(9-Phenyl-2,9,11,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,10,13,15,17-octaen-19-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene
CID 155006202

Frequently Asked Questions

What is the IUPAC name of pentakis(acetonitrile);tris(2-(1-butyl-5-methoxybenzimidazol-2-yl)quinolin-8-olate);neodymium(3+)?
The IUPAC name of pentakis(acetonitrile);tris(2-(1-butyl-5-methoxybenzimidazol-2-yl)quinolin-8-olate);neodymium(3+) (CID 139128389) is pentakis(acetonitrile);tris(2-(1-butyl-5-methoxybenzimidazol-2-yl)quinolin-8-olate);neodymium(3+).
What is the SMILES notation for pentakis(acetonitrile);tris(2-(1-butyl-5-methoxybenzimidazol-2-yl)quinolin-8-olate);neodymium(3+)?
The canonical SMILES for pentakis(acetonitrile);tris(2-(1-butyl-5-methoxybenzimidazol-2-yl)quinolin-8-olate);neodymium(3+) is CC#N.CC#N.CC#N.CC#N.CC#N.CCCCn1c(-c2ccc3cccc([O-])c3n2)nc2cc(OC)ccc21.CCCCn1c(-c2ccc3cccc([O-])c3n2)nc2cc(OC)ccc21.CCCCn1c(-c2ccc3cccc([O-])c3n2)nc2cc(OC)ccc21.[Nd+3].
What is the InChIKey of pentakis(acetonitrile);tris(2-(1-butyl-5-methoxybenzimidazol-2-yl)quinolin-8-olate);neodymium(3+)?
The InChIKey is OMPSCPNSIOBLLA-UHFFFAOYSA-K. The full InChI is InChI=1S/3C21H21N3O2.5C2H3N.Nd/c3*1-3-4-12-24-18-11-9-15(26-2)13-17(18)23-21(24)16-10-8-14-6-5-7-19(25)20(14)22-16;5*1-2-3;/h3*5-11,13,25H,3-4,12H2,1-2H3;5*1H3;/q;;;;;;;;+3/p-3.
What are the key properties of pentakis(acetonitrile);tris(2-(1-butyl-5-methoxybenzimidazol-2-yl)quinolin-8-olate);neodymium(3+)?
pentakis(acetonitrile);tris(2-(1-butyl-5-methoxybenzimidazol-2-yl)quinolin-8-olate);neodymium(3+) has a molecular weight of 1388.73 g/mol, XLogP of 15.05, 15 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(acetonitrile);tris(2-(1-butyl-5-methoxybenzimidazol-2-yl)quinolin-8-olate);neodymium(3+) is sourced from PubChem (CID 139128389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).