beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(1,3-benzothiazol-2-yl)phenol);2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine;11-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dimethylindeno[2,1-a]carbazole;zinc

C176H116BeN14O4S4Zn+2 — CID 157113939

About beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(1,3-benzothiazol-2-yl)phenol);2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine;11-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dimethylindeno[2,1-a]carbazole;zinc

beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(1,3-benzothiazol-2-yl)phenol);2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine;11-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dimethylindeno[2,1-a]carbazole;zinc (PubChem CID 157113939) has the molecular formula C176H116BeN14O4S4Zn+2 and a molecular weight of 2693.63 g/mol. Its IUPAC name is beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(1,3-benzothiazol-2-yl)phenol);2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine;11-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dimethylindeno[2,1-a]carbazole;zinc.

Molecular Properties

• Compound Name: beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(1,3-benzothiazol-2-yl)phenol);2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine;11-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dimethylindeno[2,1-a]carbazole;zinc
• PubChem CID: 157113939
• Molecular Formula: C176H116BeN14O4S4Zn+2
• Molecular Weight: 2693.63 g/mol
• Exact Mass: 2689.76
• IUPAC Name: beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(1,3-benzothiazol-2-yl)phenol);2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine;11-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dimethylindeno[2,1-a]carbazole;zinc
• SMILES: CC1(C)c2ccccc2-c2ccc3c4ccccc4n(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c21.Oc1ccccc1-c1nc2ccccc2s1.Oc1ccccc1-c1nc2ccccc2s1.[Be+2].[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.[Zn].c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1
• InChI: InChI=1S/2C40H25N3.C36H26N4.2C17H11NOS.2C13H9NOS.Be.Zn/c1-3-14-26(15-4-1)37-41-38(27-16-5-2-6-17-27)43-39(42-37)31-21-13-25-35-36(31)30-20-9-12-24-34(30)40(35)32-22-10-7-18-28(32)29-19-8-11-23-33(29)40;1-3-13-26(14-4-1)37-41-38(27-15-5-2-6-16-27)43-39(42-37)28-23-24-32-31-19-9-12-22-35(31)40(36(32)25-28)33-20-10-7-17-29(33)30-18-8-11-21-34(30)40;1-36(2)29-19-11-9-17-25(29)27-21-22-28-26-18-10-12-20-30(26)40(32(28)31(27)36)35-38-33(23-13-5-3-6-14-23)37-34(39-35)24-15-7-4-8-16-24;2*19-16-12-6-2-1-5-11(12)9-10-13(16)17-18-14-7-3-4-8-15(14)20-17;2*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;;/h2*1-25H;3-22H,1-2H3;2*1-10,19H;2*1-8,15H;;/q;;;;;;;+2
• InChIKey: AFLPUIFOKFCWRE-UHFFFAOYSA-N
• XLogP: 41.21
• TPSA: 261.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2693.63
LogP ≤ 5	41.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(1,3-benzothiazol-2-yl)phenol);2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine;11-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dimethylindeno[2,1-a]carbazole;zinc?

The IUPAC name of beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(1,3-benzothiazol-2-yl)phenol);2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine;11-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dimethylindeno[2,1-a]carbazole;zinc (CID 157113939) is beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(1,3-benzothiazol-2-yl)phenol);2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine;11-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dimethylindeno[2,1-a]carbazole;zinc.

What is the SMILES notation for beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(1,3-benzothiazol-2-yl)phenol);2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine;11-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dimethylindeno[2,1-a]carbazole;zinc?

The canonical SMILES for beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(1,3-benzothiazol-2-yl)phenol);2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine;11-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dimethylindeno[2,1-a]carbazole;zinc is CC1(C)c2ccccc2-c2ccc3c4ccccc4n(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c21.Oc1ccccc1-c1nc2ccccc2s1.Oc1ccccc1-c1nc2ccccc2s1.[Be+2].[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.[Zn].c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1.

What is the InChIKey of beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(1,3-benzothiazol-2-yl)phenol);2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine;11-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dimethylindeno[2,1-a]carbazole;zinc?

The InChIKey is AFLPUIFOKFCWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C40H25N3.C36H26N4.2C17H11NOS.2C13H9NOS.Be.Zn/c1-3-14-26(15-4-1)37-41-38(27-16-5-2-6-17-27)43-39(42-37)31-21-13-25-35-36(31)30-20-9-12-24-34(30)40(35)32-22-10-7-18-28(32)29-19-8-11-23-33(29)40;1-3-13-26(14-4-1)37-41-38(27-15-5-2-6-16-27)43-39(42-37)28-23-24-32-31-19-9-12-22-35(31)40(36(32)25-28)33-20-10-7-17-29(33)30-18-8-11-21-34(30)40;1-36(2)29-19-11-9-17-25(29)27-21-22-28-26-18-10-12-20-30(26)40(32(28)31(27)36)35-38-33(23-13-5-3-6-14-23)37-34(39-35)24-15-7-4-8-16-24;2*19-16-12-6-2-1-5-11(12)9-10-13(16)17-18-14-7-3-4-8-15(14)20-17;2*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;;/h2*1-25H;3-22H,1-2H3;2*1-10,19H;2*1-8,15H;;/q;;;;;;;+2;.

What are the key properties of beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(1,3-benzothiazol-2-yl)phenol);2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine;11-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dimethylindeno[2,1-a]carbazole;zinc?

beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(1,3-benzothiazol-2-yl)phenol);2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine;11-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dimethylindeno[2,1-a]carbazole;zinc has a molecular weight of 2693.63 g/mol, XLogP of 41.21, 13 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(1,3-benzothiazol-2-yl)phenol);2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine;11-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dimethylindeno[2,1-a]carbazole;zinc is sourced from PubChem (CID 157113939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).