dialuminum;diberyllium;tetrazinc;bis([2-(1,3-benzothiazol-2-yl)phenyl]-methylsulfonylazanide);bis(N-[2-(benzotriazol-2-yl)phenyl]-2,2,2-trifluoroethanimidate);bis([2-(1,3-benzoxazol-2-yl)phenyl]-pyrazin-2-ylazanide);bis([2-(1-phenylbenzimidazol-2-yl)phenyl]-(trifluoromethyl)azanide)

C130H86Al2Be2F12N26O8S4Zn4+10 — CID 159069487

About dialuminum;diberyllium;tetrazinc;bis([2-(1,3-benzothiazol-2-yl)phenyl]-methylsulfonylazanide);bis(N-[2-(benzotriazol-2-yl)phenyl]-2,2,2-trifluoroethanimidate);bis([2-(1,3-benzoxazol-2-yl)phenyl]-pyrazin-2-ylazanide);bis([2-(1-phenylbenzimidazol-2-yl)phenyl]-(trifluoromethyl)azanide)

dialuminum;diberyllium;tetrazinc;bis([2-(1,3-benzothiazol-2-yl)phenyl]-methylsulfonylazanide);bis(N-[2-(benzotriazol-2-yl)phenyl]-2,2,2-trifluoroethanimidate);bis([2-(1,3-benzoxazol-2-yl)phenyl]-pyrazin-2-ylazanide);bis([2-(1-phenylbenzimidazol-2-yl)phenyl]-(trifluoromethyl)azanide) (PubChem CID 159069487) has the molecular formula C130H86Al2Be2F12N26O8S4Zn4+10 and a molecular weight of 2830.08 g/mol. Its IUPAC name is dialuminum;diberyllium;tetrazinc;bis([2-(1,3-benzothiazol-2-yl)phenyl]-methylsulfonylazanide);bis(N-[2-(benzotriazol-2-yl)phenyl]-2,2,2-trifluoroethanimidate);bis([2-(1,3-benzoxazol-2-yl)phenyl]-pyrazin-2-ylazanide);bis([2-(1-phenylbenzimidazol-2-yl)phenyl]-(trifluoromethyl)azanide).

Molecular Properties

• Compound Name: dialuminum;diberyllium;tetrazinc;bis([2-(1,3-benzothiazol-2-yl)phenyl]-methylsulfonylazanide);bis(N-[2-(benzotriazol-2-yl)phenyl]-2,2,2-trifluoroethanimidate);bis([2-(1,3-benzoxazol-2-yl)phenyl]-pyrazin-2-ylazanide);bis([2-(1-phenylbenzimidazol-2-yl)phenyl]-(trifluoromethyl)azanide)
• PubChem CID: 159069487
• Molecular Formula: C130H86Al2Be2F12N26O8S4Zn4+10
• Molecular Weight: 2830.08 g/mol
• Exact Mass: 2822.28
• IUPAC Name: dialuminum;diberyllium;tetrazinc;bis([2-(1,3-benzothiazol-2-yl)phenyl]-methylsulfonylazanide);bis(N-[2-(benzotriazol-2-yl)phenyl]-2,2,2-trifluoroethanimidate);bis([2-(1,3-benzoxazol-2-yl)phenyl]-pyrazin-2-ylazanide);bis([2-(1-phenylbenzimidazol-2-yl)phenyl]-(trifluoromethyl)azanide)
• SMILES: CS(=O)(=O)[N-]c1ccccc1-c1nc2ccccc2s1.CS(=O)(=O)[N-]c1ccccc1-c1nc2ccccc2s1.FC(F)(F)[N-]c1ccccc1-c1nc2ccccc2n1-c1ccccc1.FC(F)(F)[N-]c1ccccc1-c1nc2ccccc2n1-c1ccccc1.[Al+3].[Al+3].[Be+2].[Be+2].[O-]/C(=N/c1ccccc1-n1nc2ccccc2n1)C(F)(F)F.[O-]/C(=N\c1ccccc1-n1nc2ccccc2n1)C(F)(F)F.[Zn+2].[Zn+2].[Zn+2].[Zn+2].c1ccc(-c2nc3ccccc3o2)c([N-]c2cnccn2)c1.c1ccc(-c2nc3ccccc3o2)c([N-]c2cnccn2)c1
• InChI: InChI=1S/2C20H13F3N3.2C17H11N4O.2C14H9F3N4O.2C14H11N2O2S2.2Al.2Be.4Zn/c2*21-20(22,23)25-16-11-5-4-10-15(16)19-24-17-12-6-7-13-18(17)26(19)14-8-2-1-3-9-14;2*1-2-6-13(20-16-11-18-9-10-19-16)12(5-1)17-21-14-7-3-4-8-15(14)22-17;2*15-14(16,17)13(22)18-11-7-3-4-8-12(11)21-19-9-5-1-2-6-10(9)20-21;2*1-20(17,18)16-11-7-3-2-6-10(11)14-15-12-8-4-5-9-13(12)19-14;;;;;;;;/h2*1-13H;2*1-11H;2*1-8H,(H,18,22);2*2-9H,1H3;;;;;;;;/q4*-1;;;2*-1;2*+3;6*+2/p-2
• InChIKey: JZLRWIMXFNLOOF-UHFFFAOYSA-L
• XLogP: 32.75
• TPSA: 450.18 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 22
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2830.08
LogP ≤ 5	32.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dialuminum;diberyllium;tetrazinc;bis([2-(1,3-benzothiazol-2-yl)phenyl]-methylsulfonylazanide);bis(N-[2-(benzotriazol-2-yl)phenyl]-2,2,2-trifluoroethanimidate);bis([2-(1,3-benzoxazol-2-yl)phenyl]-pyrazin-2-ylazanide);bis([2-(1-phenylbenzimidazol-2-yl)phenyl]-(trifluoromethyl)azanide)?

The IUPAC name of dialuminum;diberyllium;tetrazinc;bis([2-(1,3-benzothiazol-2-yl)phenyl]-methylsulfonylazanide);bis(N-[2-(benzotriazol-2-yl)phenyl]-2,2,2-trifluoroethanimidate);bis([2-(1,3-benzoxazol-2-yl)phenyl]-pyrazin-2-ylazanide);bis([2-(1-phenylbenzimidazol-2-yl)phenyl]-(trifluoromethyl)azanide) (CID 159069487) is dialuminum;diberyllium;tetrazinc;bis([2-(1,3-benzothiazol-2-yl)phenyl]-methylsulfonylazanide);bis(N-[2-(benzotriazol-2-yl)phenyl]-2,2,2-trifluoroethanimidate);bis([2-(1,3-benzoxazol-2-yl)phenyl]-pyrazin-2-ylazanide);bis([2-(1-phenylbenzimidazol-2-yl)phenyl]-(trifluoromethyl)azanide).

What is the SMILES notation for dialuminum;diberyllium;tetrazinc;bis([2-(1,3-benzothiazol-2-yl)phenyl]-methylsulfonylazanide);bis(N-[2-(benzotriazol-2-yl)phenyl]-2,2,2-trifluoroethanimidate);bis([2-(1,3-benzoxazol-2-yl)phenyl]-pyrazin-2-ylazanide);bis([2-(1-phenylbenzimidazol-2-yl)phenyl]-(trifluoromethyl)azanide)?

The canonical SMILES for dialuminum;diberyllium;tetrazinc;bis([2-(1,3-benzothiazol-2-yl)phenyl]-methylsulfonylazanide);bis(N-[2-(benzotriazol-2-yl)phenyl]-2,2,2-trifluoroethanimidate);bis([2-(1,3-benzoxazol-2-yl)phenyl]-pyrazin-2-ylazanide);bis([2-(1-phenylbenzimidazol-2-yl)phenyl]-(trifluoromethyl)azanide) is CS(=O)(=O)[N-]c1ccccc1-c1nc2ccccc2s1.CS(=O)(=O)[N-]c1ccccc1-c1nc2ccccc2s1.FC(F)(F)[N-]c1ccccc1-c1nc2ccccc2n1-c1ccccc1.FC(F)(F)[N-]c1ccccc1-c1nc2ccccc2n1-c1ccccc1.[Al+3].[Al+3].[Be+2].[Be+2].[O-]/C(=N/c1ccccc1-n1nc2ccccc2n1)C(F)(F)F.[O-]/C(=N\c1ccccc1-n1nc2ccccc2n1)C(F)(F)F.[Zn+2].[Zn+2].[Zn+2].[Zn+2].c1ccc(-c2nc3ccccc3o2)c([N-]c2cnccn2)c1.c1ccc(-c2nc3ccccc3o2)c([N-]c2cnccn2)c1.

What is the InChIKey of dialuminum;diberyllium;tetrazinc;bis([2-(1,3-benzothiazol-2-yl)phenyl]-methylsulfonylazanide);bis(N-[2-(benzotriazol-2-yl)phenyl]-2,2,2-trifluoroethanimidate);bis([2-(1,3-benzoxazol-2-yl)phenyl]-pyrazin-2-ylazanide);bis([2-(1-phenylbenzimidazol-2-yl)phenyl]-(trifluoromethyl)azanide)?

The InChIKey is JZLRWIMXFNLOOF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H13F3N3.2C17H11N4O.2C14H9F3N4O.2C14H11N2O2S2.2Al.2Be.4Zn/c2*21-20(22,23)25-16-11-5-4-10-15(16)19-24-17-12-6-7-13-18(17)26(19)14-8-2-1-3-9-14;2*1-2-6-13(20-16-11-18-9-10-19-16)12(5-1)17-21-14-7-3-4-8-15(14)22-17;2*15-14(16,17)13(22)18-11-7-3-4-8-12(11)21-19-9-5-1-2-6-10(9)20-21;2*1-20(17,18)16-11-7-3-2-6-10(11)14-15-12-8-4-5-9-13(12)19-14;;;;;;;;/h2*1-13H;2*1-11H;2*1-8H,(H,18,22);2*2-9H,1H3;;;;;;;;/q4*-1;;;2*-1;2*+3;6*+2/p-2.

What are the key properties of dialuminum;diberyllium;tetrazinc;bis([2-(1,3-benzothiazol-2-yl)phenyl]-methylsulfonylazanide);bis(N-[2-(benzotriazol-2-yl)phenyl]-2,2,2-trifluoroethanimidate);bis([2-(1,3-benzoxazol-2-yl)phenyl]-pyrazin-2-ylazanide);bis([2-(1-phenylbenzimidazol-2-yl)phenyl]-(trifluoromethyl)azanide)?

dialuminum;diberyllium;tetrazinc;bis([2-(1,3-benzothiazol-2-yl)phenyl]-methylsulfonylazanide);bis(N-[2-(benzotriazol-2-yl)phenyl]-2,2,2-trifluoroethanimidate);bis([2-(1,3-benzoxazol-2-yl)phenyl]-pyrazin-2-ylazanide);bis([2-(1-phenylbenzimidazol-2-yl)phenyl]-(trifluoromethyl)azanide) has a molecular weight of 2830.08 g/mol, XLogP of 32.75, 22 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for dialuminum;diberyllium;tetrazinc;bis([2-(1,3-benzothiazol-2-yl)phenyl]-methylsulfonylazanide);bis(N-[2-(benzotriazol-2-yl)phenyl]-2,2,2-trifluoroethanimidate);bis([2-(1,3-benzoxazol-2-yl)phenyl]-pyrazin-2-ylazanide);bis([2-(1-phenylbenzimidazol-2-yl)phenyl]-(trifluoromethyl)azanide) is sourced from PubChem (CID 159069487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).