2-[[4,7-bis[(8-oxidoquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]quinolin-8-olate;neodymium(3+)

C36H33N6NdO3 — CID 139126697

IUPAC2-[[4,7-bis[(8-oxidoquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]quinolin-8-olate;neodymium(3+)
SMILES[Nd+3].[O-]c1cccc2ccc(CN3CCN(Cc4ccc5cccc([O-])c5n4)CCN(Cc4ccc5cccc([O-])c5n4)CC3)nc12
InChIInChI=1S/C36H36N6O3.Nd/c43-31-7-1-4-25-10-13-28(37-34(25)31)22-40-16-18-41(23-29-14-11-26-5-2-8-32(44)35(26)38-29)20-21-42(19-17-40)24-30-15-12-27-6-3-9-33(45)36(27)39-30;/h1-15,43-45H,16-24H2;/q;+3/p-3
InChIKeyBEVBTPFCAVIHSA-UHFFFAOYSA-K
MW741.94 g/mol
LogP3.37
Rot. Bonds6

About 2-[[4,7-bis[(8-oxidoquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]quinolin-8-olate;neodymium(3+)

2-[[4,7-bis[(8-oxidoquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]quinolin-8-olate;neodymium(3+) (PubChem CID 139126697) has the molecular formula C36H33N6NdO3 and a molecular weight of 741.94 g/mol. Its IUPAC name is 2-[[4,7-bis[(8-oxidoquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]quinolin-8-olate;neodymium(3+).

Molecular Properties

Compound Name2-[[4,7-bis[(8-oxidoquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]quinolin-8-olate;neodymium(3+)
PubChem CID139126697
Molecular FormulaC36H33N6NdO3
Molecular Weight741.94 g/mol
Exact Mass739.17
IUPAC Name2-[[4,7-bis[(8-oxidoquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]quinolin-8-olate;neodymium(3+)
SMILES[Nd+3].[O-]c1cccc2ccc(CN3CCN(Cc4ccc5cccc([O-])c5n4)CCN(Cc4ccc5cccc([O-])c5n4)CC3)nc12
InChIInChI=1S/C36H36N6O3.Nd/c43-31-7-1-4-25-10-13-28(37-34(25)31)22-40-16-18-41(23-29-14-11-26-5-2-8-32(44)35(26)38-29)20-21-42(19-17-40)24-30-15-12-27-6-3-9-33(45)36(27)39-30;/h1-15,43-45H,16-24H2;/q;+3/p-3
InChIKeyBEVBTPFCAVIHSA-UHFFFAOYSA-K
XLogP3.37
TPSA117.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500741.94
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[[4,7-bis[(8-oxidoquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]quinolin-8-olate;neodymium(3+) with MolForge

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Related Compounds

tri(quinolin-8-yloxy)(111In)indigane
CID 16682728
Tetrakis(quinolin-8-olate);zirconium(4+)
CID 139195714
CID 16684839
CID 16684839
Iron(3+);tris(2-methylquinolin-8-olate)
CID 139058244
Methoxyoxobis(quinolin-8-olato-kappa^2^N,O)vanadium(V)
CID 139071859
Tetrakis(quinolin-8-olato-kappa^2^N,O)hafnium(IV) toluene disolvate
CID 139077805
Tetrakis(8-quinolinolato-kappa^2^N,O)hafnium(IV) dimethylformamide solvate monohydrate
CID 139078843
2-[[4,7-Bis[(8-oxidoquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]quinolin-8-olate;ytterbium(3+)
CID 139126698
ZINC bis(2-(trityliminomethyl)quinolin-8-olate)
CID 139143808
Hexakis(2-methylquinolin-8-olate);tris(palladium(2+))
CID 139145173
2-[[4,7-Bis[(6-methoxyquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]-6-methoxyquinoline;cadmium(2+);diperchlorate
CID 139163054
zinc;1-(8-methoxyquinolin-2-yl)-N,N-bis[(8-methoxyquinolin-2-yl)methyl]methanamine;diperchlorate
CID 139166072

Frequently Asked Questions

What is the IUPAC name of 2-[[4,7-bis[(8-oxidoquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]quinolin-8-olate;neodymium(3+)?
The IUPAC name of 2-[[4,7-bis[(8-oxidoquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]quinolin-8-olate;neodymium(3+) (CID 139126697) is 2-[[4,7-bis[(8-oxidoquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]quinolin-8-olate;neodymium(3+).
What is the SMILES notation for 2-[[4,7-bis[(8-oxidoquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]quinolin-8-olate;neodymium(3+)?
The canonical SMILES for 2-[[4,7-bis[(8-oxidoquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]quinolin-8-olate;neodymium(3+) is [Nd+3].[O-]c1cccc2ccc(CN3CCN(Cc4ccc5cccc([O-])c5n4)CCN(Cc4ccc5cccc([O-])c5n4)CC3)nc12.
What is the InChIKey of 2-[[4,7-bis[(8-oxidoquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]quinolin-8-olate;neodymium(3+)?
The InChIKey is BEVBTPFCAVIHSA-UHFFFAOYSA-K. The full InChI is InChI=1S/C36H36N6O3.Nd/c43-31-7-1-4-25-10-13-28(37-34(25)31)22-40-16-18-41(23-29-14-11-26-5-2-8-32(44)35(26)38-29)20-21-42(19-17-40)24-30-15-12-27-6-3-9-33(45)36(27)39-30;/h1-15,43-45H,16-24H2;/q;+3/p-3.
What are the key properties of 2-[[4,7-bis[(8-oxidoquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]quinolin-8-olate;neodymium(3+)?
2-[[4,7-bis[(8-oxidoquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]quinolin-8-olate;neodymium(3+) has a molecular weight of 741.94 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,7-bis[(8-oxidoquinolin-2-yl)methyl]-1,4,7-triazonan-1-yl]methyl]quinolin-8-olate;neodymium(3+) is sourced from PubChem (CID 139126697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).