bis(neodymium(3+));tetrakis(pyridine);toluene;hexakis(2,4,6-trimethylphenolate)

C88H102N4Nd2O6 — CID 139133345

IUPACbis(neodymium(3+));tetrakis(pyridine);toluene;hexakis(2,4,6-trimethylphenolate)
SMILESCc1cc(C)c([O-])c(C)c1.Cc1cc(C)c([O-])c(C)c1.Cc1cc(C)c([O-])c(C)c1.Cc1cc(C)c([O-])c(C)c1.Cc1cc(C)c([O-])c(C)c1.Cc1cc(C)c([O-])c(C)c1.Cc1ccccc1.Cc1ccccc1.[Nd+3].[Nd+3].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/6C9H12O.2C7H8.4C5H5N.2Nd/c6*1-6-4-7(2)9(10)8(3)5-6;2*1-7-5-3-2-4-6-7;4*1-2-4-6-5-3-1;;/h6*4-5,10H,1-3H3;2*2-6H,1H3;4*1-5H;;/q;;;;;;;;;;;;2*+3/p-6
InChIKeyWTBZRILEKIFILP-UHFFFAOYSA-H
MW1600.29 g/mol
LogP18.43
Rot. Bonds

About bis(neodymium(3+));tetrakis(pyridine);toluene;hexakis(2,4,6-trimethylphenolate)

bis(neodymium(3+));tetrakis(pyridine);toluene;hexakis(2,4,6-trimethylphenolate) (PubChem CID 139133345) has the molecular formula C88H102N4Nd2O6 and a molecular weight of 1600.29 g/mol. Its IUPAC name is bis(neodymium(3+));tetrakis(pyridine);toluene;hexakis(2,4,6-trimethylphenolate).

Molecular Properties

Compound Namebis(neodymium(3+));tetrakis(pyridine);toluene;hexakis(2,4,6-trimethylphenolate)
PubChem CID139133345
Molecular FormulaC88H102N4Nd2O6
Molecular Weight1600.29 g/mol
Exact Mass1594.60
IUPAC Namebis(neodymium(3+));tetrakis(pyridine);toluene;hexakis(2,4,6-trimethylphenolate)
SMILESCc1cc(C)c([O-])c(C)c1.Cc1cc(C)c([O-])c(C)c1.Cc1cc(C)c([O-])c(C)c1.Cc1cc(C)c([O-])c(C)c1.Cc1cc(C)c([O-])c(C)c1.Cc1cc(C)c([O-])c(C)c1.Cc1ccccc1.Cc1ccccc1.[Nd+3].[Nd+3].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/6C9H12O.2C7H8.4C5H5N.2Nd/c6*1-6-4-7(2)9(10)8(3)5-6;2*1-7-5-3-2-4-6-7;4*1-2-4-6-5-3-1;;/h6*4-5,10H,1-3H3;2*2-6H,1H3;4*1-5H;;/q;;;;;;;;;;;;2*+3/p-6
InChIKeyWTBZRILEKIFILP-UHFFFAOYSA-H
XLogP18.43
TPSA189.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001600.29
LogP ≤ 518.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2,6-Bis(bis(2-pyridylmethyl)aminomethyl)-4-methylphenol
CID 11756790
2-[(26,27,28-Tripyridin-2-yloxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl)oxy]pyridine
CID 15514514
2,6-Bis{bis(2-pyridylmethyl)aminomethyl}-4-t-butylphenol
CID 12125964
2,4-Ditert-butyl-6-pyridin-2-ylphenol
CID 139118275
2-((Bis(pyridin-2-ylmethyl)amino)methyl)-6-(((2-hydroxybenzyl)(pyridin-2-ylmethyl)amino)methyl)-4-methylphenol
CID 11445866
2-[[Benzyl(pyridin-2-ylmethyl)amino]methyl]-6-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol
CID 12105606
2,6-Bis({[(2-hydroxyphenyl)methyl]-(2-pyridinylmethyl)amino}methyl)-4-methylphenol
CID 12989395
1-(2-Hydroxynaphthalen-1-yl)naphthalen-2-ol;bis(4-pyridin-4-ylpyridine)
CID 71401574
4-[3,5-Bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol
CID 91576029
4-[[5,13,19,27-Tetratert-butyl-30,31,32-tris(pyridin-4-ylmethoxy)-29-pentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(28),3,5,7(32),11(31),12,14,17,19,21(30),25(29),26-dodecaenyl]oxymethyl]pyridine
CID 101433468
4,4,6,6-Tetrapyridin-2-yloxyspiro[1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene-2,6'-benzo[d][1,3,2]benzodioxaphosphepine]
CID 101450386
2,6-Bis[bis(2-pyridylmethyl) aminoethyl]-4-methylphenol
CID 129693569

Frequently Asked Questions

What is the IUPAC name of bis(neodymium(3+));tetrakis(pyridine);toluene;hexakis(2,4,6-trimethylphenolate)?
The IUPAC name of bis(neodymium(3+));tetrakis(pyridine);toluene;hexakis(2,4,6-trimethylphenolate) (CID 139133345) is bis(neodymium(3+));tetrakis(pyridine);toluene;hexakis(2,4,6-trimethylphenolate).
What is the SMILES notation for bis(neodymium(3+));tetrakis(pyridine);toluene;hexakis(2,4,6-trimethylphenolate)?
The canonical SMILES for bis(neodymium(3+));tetrakis(pyridine);toluene;hexakis(2,4,6-trimethylphenolate) is Cc1cc(C)c([O-])c(C)c1.Cc1cc(C)c([O-])c(C)c1.Cc1cc(C)c([O-])c(C)c1.Cc1cc(C)c([O-])c(C)c1.Cc1cc(C)c([O-])c(C)c1.Cc1cc(C)c([O-])c(C)c1.Cc1ccccc1.Cc1ccccc1.[Nd+3].[Nd+3].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.
What is the InChIKey of bis(neodymium(3+));tetrakis(pyridine);toluene;hexakis(2,4,6-trimethylphenolate)?
The InChIKey is WTBZRILEKIFILP-UHFFFAOYSA-H. The full InChI is InChI=1S/6C9H12O.2C7H8.4C5H5N.2Nd/c6*1-6-4-7(2)9(10)8(3)5-6;2*1-7-5-3-2-4-6-7;4*1-2-4-6-5-3-1;;/h6*4-5,10H,1-3H3;2*2-6H,1H3;4*1-5H;;/q;;;;;;;;;;;;2*+3/p-6.
What are the key properties of bis(neodymium(3+));tetrakis(pyridine);toluene;hexakis(2,4,6-trimethylphenolate)?
bis(neodymium(3+));tetrakis(pyridine);toluene;hexakis(2,4,6-trimethylphenolate) has a molecular weight of 1600.29 g/mol, XLogP of 18.43, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(neodymium(3+));tetrakis(pyridine);toluene;hexakis(2,4,6-trimethylphenolate) is sourced from PubChem (CID 139133345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).