bis(dysprosium(3+));methanol;bis(6-pyridin-2-yl-1,3,5-triazine-2,4-diamine);hexaacetate

C30H42Dy2N12O14 — CID 139170969

IUPACbis(dysprosium(3+));methanol;bis(6-pyridin-2-yl-1,3,5-triazine-2,4-diamine);hexaacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CO.CO.Nc1nc(N)nc(-c2ccccn2)n1.Nc1nc(N)nc(-c2ccccn2)n1.[Dy+3].[Dy+3]
InChIInChI=1S/2C8H8N6.6C2H4O2.2CH4O.2Dy/c2*9-7-12-6(13-8(10)14-7)5-3-1-2-4-11-5;6*1-2(3)4;2*1-2;;/h2*1-4H,(H4,9,10,12,13,14);6*1H3,(H,3,4);2*2H,1H3;;/q;;;;;;;;;;2*+3/p-6
InChIKeyWETJHLUWTXCMGF-UHFFFAOYSA-H
MW1119.74 g/mol
LogP-8.05
Rot. Bonds2

About bis(dysprosium(3+));methanol;bis(6-pyridin-2-yl-1,3,5-triazine-2,4-diamine);hexaacetate

bis(dysprosium(3+));methanol;bis(6-pyridin-2-yl-1,3,5-triazine-2,4-diamine);hexaacetate (PubChem CID 139170969) has the molecular formula C30H42Dy2N12O14 and a molecular weight of 1119.74 g/mol. Its IUPAC name is bis(dysprosium(3+));methanol;bis(6-pyridin-2-yl-1,3,5-triazine-2,4-diamine);hexaacetate.

Molecular Properties

Compound Namebis(dysprosium(3+));methanol;bis(6-pyridin-2-yl-1,3,5-triazine-2,4-diamine);hexaacetate
PubChem CID139170969
Molecular FormulaC30H42Dy2N12O14
Molecular Weight1119.74 g/mol
Exact Mass1122.15
IUPAC Namebis(dysprosium(3+));methanol;bis(6-pyridin-2-yl-1,3,5-triazine-2,4-diamine);hexaacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CO.CO.Nc1nc(N)nc(-c2ccccn2)n1.Nc1nc(N)nc(-c2ccccn2)n1.[Dy+3].[Dy+3]
InChIInChI=1S/2C8H8N6.6C2H4O2.2CH4O.2Dy/c2*9-7-12-6(13-8(10)14-7)5-3-1-2-4-11-5;6*1-2(3)4;2*1-2;;/h2*1-4H,(H4,9,10,12,13,14);6*1H3,(H,3,4);2*2H,1H3;;/q;;;;;;;;;;2*+3/p-6
InChIKeyWETJHLUWTXCMGF-UHFFFAOYSA-H
XLogP-8.05
TPSA488.44 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001119.74
LogP ≤ 5-8.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

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Frequently Asked Questions

What is the IUPAC name of bis(dysprosium(3+));methanol;bis(6-pyridin-2-yl-1,3,5-triazine-2,4-diamine);hexaacetate?
The IUPAC name of bis(dysprosium(3+));methanol;bis(6-pyridin-2-yl-1,3,5-triazine-2,4-diamine);hexaacetate (CID 139170969) is bis(dysprosium(3+));methanol;bis(6-pyridin-2-yl-1,3,5-triazine-2,4-diamine);hexaacetate.
What is the SMILES notation for bis(dysprosium(3+));methanol;bis(6-pyridin-2-yl-1,3,5-triazine-2,4-diamine);hexaacetate?
The canonical SMILES for bis(dysprosium(3+));methanol;bis(6-pyridin-2-yl-1,3,5-triazine-2,4-diamine);hexaacetate is CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CO.CO.Nc1nc(N)nc(-c2ccccn2)n1.Nc1nc(N)nc(-c2ccccn2)n1.[Dy+3].[Dy+3].
What is the InChIKey of bis(dysprosium(3+));methanol;bis(6-pyridin-2-yl-1,3,5-triazine-2,4-diamine);hexaacetate?
The InChIKey is WETJHLUWTXCMGF-UHFFFAOYSA-H. The full InChI is InChI=1S/2C8H8N6.6C2H4O2.2CH4O.2Dy/c2*9-7-12-6(13-8(10)14-7)5-3-1-2-4-11-5;6*1-2(3)4;2*1-2;;/h2*1-4H,(H4,9,10,12,13,14);6*1H3,(H,3,4);2*2H,1H3;;/q;;;;;;;;;;2*+3/p-6.
What are the key properties of bis(dysprosium(3+));methanol;bis(6-pyridin-2-yl-1,3,5-triazine-2,4-diamine);hexaacetate?
bis(dysprosium(3+));methanol;bis(6-pyridin-2-yl-1,3,5-triazine-2,4-diamine);hexaacetate has a molecular weight of 1119.74 g/mol, XLogP of -8.05, 2 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dysprosium(3+));methanol;bis(6-pyridin-2-yl-1,3,5-triazine-2,4-diamine);hexaacetate is sourced from PubChem (CID 139170969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).