calcium;bis(1,3-dipyridin-4-ylurea);methanol;bis(trifluoromethanesulfonate)

C28H36CaF6N8O12S2 — CID 139058881

IUPACcalcium;bis(1,3-dipyridin-4-ylurea);methanol;bis(trifluoromethanesulfonate)
SMILESCO.CO.CO.CO.O=C(Nc1ccncc1)Nc1ccncc1.O=C(Nc1ccncc1)Nc1ccncc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Ca+2]
InChIInChI=1S/2C11H10N4O.2CHF3O3S.4CH4O.Ca/c2*16-11(14-9-1-5-12-6-2-9)15-10-3-7-13-8-4-10;2*2-1(3,4)8(5,6)7;4*1-2;/h2*1-8H,(H2,12,13,14,15,16);2*(H,5,6,7);4*2H,1H3;/q;;;;;;;;+2/p-2
InChIKeyHEPDFLXOXZEWED-UHFFFAOYSA-L
MW894.84 g/mol
LogP2.40
Rot. Bonds4

About calcium;bis(1,3-dipyridin-4-ylurea);methanol;bis(trifluoromethanesulfonate)

calcium;bis(1,3-dipyridin-4-ylurea);methanol;bis(trifluoromethanesulfonate) (PubChem CID 139058881) has the molecular formula C28H36CaF6N8O12S2 and a molecular weight of 894.84 g/mol. Its IUPAC name is calcium;bis(1,3-dipyridin-4-ylurea);methanol;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namecalcium;bis(1,3-dipyridin-4-ylurea);methanol;bis(trifluoromethanesulfonate)
PubChem CID139058881
Molecular FormulaC28H36CaF6N8O12S2
Molecular Weight894.84 g/mol
Exact Mass894.14
IUPAC Namecalcium;bis(1,3-dipyridin-4-ylurea);methanol;bis(trifluoromethanesulfonate)
SMILESCO.CO.CO.CO.O=C(Nc1ccncc1)Nc1ccncc1.O=C(Nc1ccncc1)Nc1ccncc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Ca+2]
InChIInChI=1S/2C11H10N4O.2CHF3O3S.4CH4O.Ca/c2*16-11(14-9-1-5-12-6-2-9)15-10-3-7-13-8-4-10;2*2-1(3,4)8(5,6)7;4*1-2;/h2*1-8H,(H2,12,13,14,15,16);2*(H,5,6,7);4*2H,1H3;/q;;;;;;;;+2/p-2
InChIKeyHEPDFLXOXZEWED-UHFFFAOYSA-L
XLogP2.40
TPSA329.14 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500894.84
LogP ≤ 52.40
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze calcium;bis(1,3-dipyridin-4-ylurea);methanol;bis(trifluoromethanesulfonate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(acetonitrile);tetrakis(N,N-dimethylpyridin-4-amine);gold(3+);tris(trifluoromethanesulfonate)
CID 139123491
Disilver;tetrakis(pyridin-4-amine);bis(trifluoromethanesulfonate)
CID 139206127
1,1,2,3,3-Pentakis(4-dimethylaminopyridin-1-ium-1-yl)triphosphane pentakis(trifluoromethanesulfonate)
CID 162786665
Dioxidanium;cadmium(2+);bis(1,3-dipyridin-4-ylurea);dinitrate
CID 168345059
1-N,4-N,7-N,10-N-tetrapyridin-4-yl-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxamide
CID 102511601

Frequently Asked Questions

What is the IUPAC name of calcium;bis(1,3-dipyridin-4-ylurea);methanol;bis(trifluoromethanesulfonate)?
The IUPAC name of calcium;bis(1,3-dipyridin-4-ylurea);methanol;bis(trifluoromethanesulfonate) (CID 139058881) is calcium;bis(1,3-dipyridin-4-ylurea);methanol;bis(trifluoromethanesulfonate).
What is the SMILES notation for calcium;bis(1,3-dipyridin-4-ylurea);methanol;bis(trifluoromethanesulfonate)?
The canonical SMILES for calcium;bis(1,3-dipyridin-4-ylurea);methanol;bis(trifluoromethanesulfonate) is CO.CO.CO.CO.O=C(Nc1ccncc1)Nc1ccncc1.O=C(Nc1ccncc1)Nc1ccncc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Ca+2].
What is the InChIKey of calcium;bis(1,3-dipyridin-4-ylurea);methanol;bis(trifluoromethanesulfonate)?
The InChIKey is HEPDFLXOXZEWED-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H10N4O.2CHF3O3S.4CH4O.Ca/c2*16-11(14-9-1-5-12-6-2-9)15-10-3-7-13-8-4-10;2*2-1(3,4)8(5,6)7;4*1-2;/h2*1-8H,(H2,12,13,14,15,16);2*(H,5,6,7);4*2H,1H3;/q;;;;;;;;+2/p-2.
What are the key properties of calcium;bis(1,3-dipyridin-4-ylurea);methanol;bis(trifluoromethanesulfonate)?
calcium;bis(1,3-dipyridin-4-ylurea);methanol;bis(trifluoromethanesulfonate) has a molecular weight of 894.84 g/mol, XLogP of 2.40, 4 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;bis(1,3-dipyridin-4-ylurea);methanol;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139058881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).