erbium(3+);bis(N-[(E)-1-[6-[(E)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]-2-pyridinyl]ethylideneamino]pyridin-2-amine);tris(trifluoromethanesulfonate)

C41H38ErF9N14O9S3 — CID 139187111

IUPACerbium(3+);bis(N-[(E)-1-[6-[(E)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]-2-pyridinyl]ethylideneamino]pyridin-2-amine);tris(trifluoromethanesulfonate)
SMILESC/C(=N\Nc1ccccn1)c1cccc(/C(C)=N/Nc2ccccn2)n1.C/C(=N\Nc1ccccn1)c1cccc(/C(C)=N/Nc2ccccn2)n1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Er+3]
InChIInChI=1S/2C19H19N7.3CHF3O3S.Er/c2*1-14(23-25-18-10-3-5-12-20-18)16-8-7-9-17(22-16)15(2)24-26-19-11-4-6-13-21-19;3*2-1(3,4)8(5,6)7;/h2*3-13H,1-2H3,(H,20,25)(H,21,26);3*(H,5,6,7);/q;;;;;+3/p-3/b2*23-14+,24-15+;;;;
InChIKeyQGNYQZJAGPDNHS-VXIUHDPKSA-K
MW1305.29 g/mol
LogP7.24
Rot. Bonds12

About erbium(3+);bis(N-[(E)-1-[6-[(E)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]-2-pyridinyl]ethylideneamino]pyridin-2-amine);tris(trifluoromethanesulfonate)

erbium(3+);bis(N-[(E)-1-[6-[(E)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]-2-pyridinyl]ethylideneamino]pyridin-2-amine);tris(trifluoromethanesulfonate) (PubChem CID 139187111) has the molecular formula C41H38ErF9N14O9S3 and a molecular weight of 1305.29 g/mol. Its IUPAC name is erbium(3+);bis(N-[(E)-1-[6-[(E)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]-2-pyridinyl]ethylideneamino]pyridin-2-amine);tris(trifluoromethanesulfonate).

Molecular Properties

Compound Nameerbium(3+);bis(N-[(E)-1-[6-[(E)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]-2-pyridinyl]ethylideneamino]pyridin-2-amine);tris(trifluoromethanesulfonate)
PubChem CID139187111
Molecular FormulaC41H38ErF9N14O9S3
Molecular Weight1305.29 g/mol
Exact Mass1303.13
IUPAC Nameerbium(3+);bis(N-[(E)-1-[6-[(E)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]-2-pyridinyl]ethylideneamino]pyridin-2-amine);tris(trifluoromethanesulfonate)
SMILESC/C(=N\Nc1ccccn1)c1cccc(/C(C)=N/Nc2ccccn2)n1.C/C(=N\Nc1ccccn1)c1cccc(/C(C)=N/Nc2ccccn2)n1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Er+3]
InChIInChI=1S/2C19H19N7.3CHF3O3S.Er/c2*1-14(23-25-18-10-3-5-12-20-18)16-8-7-9-17(22-16)15(2)24-26-19-11-4-6-13-21-19;3*2-1(3,4)8(5,6)7;/h2*3-13H,1-2H3,(H,20,25)(H,21,26);3*(H,5,6,7);/q;;;;;+3/p-3/b2*23-14+,24-15+;;;;
InChIKeyQGNYQZJAGPDNHS-VXIUHDPKSA-K
XLogP7.24
TPSA346.50 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001305.29
LogP ≤ 57.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

bis(iron(3+));methanol;oxygen(2-);bis(6-pyridin-2-yl-N-(6-pyridin-2-yl-2-pyridinyl)pyridin-2-amine);tetrakis(trifluoromethanesulfonate)
CID 139148676
Ethanimidate;tetrakis(palladium(2+));tetrakis(2-pyridin-2-ylpyridine);tetrakis(trifluoromethanesulfonate)
CID 139151981
dysprosium(3+);bis(N-[(E)-1-[6-[(E)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]-2-pyridinyl]ethylideneamino]pyridin-2-amine);tris(trifluoromethanesulfonate)
CID 139187110
dizinc;tris(molecular iodine);bis(N-[(E)-pyridin-2-ylmethylideneamino]-6-[6-[(2E)-2-(pyridin-2-ylmethylidene)hydrazinyl]-2-pyridinyl]pyridin-2-amine);tetratriiodide
CID 139180745

Frequently Asked Questions

What is the IUPAC name of erbium(3+);bis(N-[(E)-1-[6-[(E)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]-2-pyridinyl]ethylideneamino]pyridin-2-amine);tris(trifluoromethanesulfonate)?
The IUPAC name of erbium(3+);bis(N-[(E)-1-[6-[(E)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]-2-pyridinyl]ethylideneamino]pyridin-2-amine);tris(trifluoromethanesulfonate) (CID 139187111) is erbium(3+);bis(N-[(E)-1-[6-[(E)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]-2-pyridinyl]ethylideneamino]pyridin-2-amine);tris(trifluoromethanesulfonate).
What is the SMILES notation for erbium(3+);bis(N-[(E)-1-[6-[(E)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]-2-pyridinyl]ethylideneamino]pyridin-2-amine);tris(trifluoromethanesulfonate)?
The canonical SMILES for erbium(3+);bis(N-[(E)-1-[6-[(E)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]-2-pyridinyl]ethylideneamino]pyridin-2-amine);tris(trifluoromethanesulfonate) is C/C(=N\Nc1ccccn1)c1cccc(/C(C)=N/Nc2ccccn2)n1.C/C(=N\Nc1ccccn1)c1cccc(/C(C)=N/Nc2ccccn2)n1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Er+3].
What is the InChIKey of erbium(3+);bis(N-[(E)-1-[6-[(E)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]-2-pyridinyl]ethylideneamino]pyridin-2-amine);tris(trifluoromethanesulfonate)?
The InChIKey is QGNYQZJAGPDNHS-VXIUHDPKSA-K. The full InChI is InChI=1S/2C19H19N7.3CHF3O3S.Er/c2*1-14(23-25-18-10-3-5-12-20-18)16-8-7-9-17(22-16)15(2)24-26-19-11-4-6-13-21-19;3*2-1(3,4)8(5,6)7;/h2*3-13H,1-2H3,(H,20,25)(H,21,26);3*(H,5,6,7);/q;;;;;+3/p-3/b2*23-14+,24-15+;;;;.
What are the key properties of erbium(3+);bis(N-[(E)-1-[6-[(E)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]-2-pyridinyl]ethylideneamino]pyridin-2-amine);tris(trifluoromethanesulfonate)?
erbium(3+);bis(N-[(E)-1-[6-[(E)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]-2-pyridinyl]ethylideneamino]pyridin-2-amine);tris(trifluoromethanesulfonate) has a molecular weight of 1305.29 g/mol, XLogP of 7.24, 12 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for erbium(3+);bis(N-[(E)-1-[6-[(E)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]-2-pyridinyl]ethylideneamino]pyridin-2-amine);tris(trifluoromethanesulfonate) is sourced from PubChem (CID 139187111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).