beryllium;2-(3a,7a-dihydro-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenol;2-(3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)phenol;2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;12-(2,6-diphenyl-4-pyridinyl)-16-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;zinc

C145H104BeN10O4S4Zn+2 — CID 161119738

About beryllium;2-(3a,7a-dihydro-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenol;2-(3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)phenol;2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;12-(2,6-diphenyl-4-pyridinyl)-16-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;zinc

beryllium;2-(3a,7a-dihydro-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenol;2-(3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)phenol;2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;12-(2,6-diphenyl-4-pyridinyl)-16-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;zinc (PubChem CID 161119738) has the molecular formula C145H104BeN10O4S4Zn+2 and a molecular weight of 2253.16 g/mol. Its IUPAC name is beryllium;2-(3a,7a-dihydro-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenol;2-(3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)phenol;2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;12-(2,6-diphenyl-4-pyridinyl)-16-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;zinc.

Molecular Properties

• Compound Name: beryllium;2-(3a,7a-dihydro-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenol;2-(3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)phenol;2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;12-(2,6-diphenyl-4-pyridinyl)-16-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;zinc
• PubChem CID: 161119738
• Molecular Formula: C145H104BeN10O4S4Zn+2
• Molecular Weight: 2253.16 g/mol
• Exact Mass: 2249.65
• IUPAC Name: beryllium;2-(3a,7a-dihydro-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenol;2-(3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)phenol;2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;12-(2,6-diphenyl-4-pyridinyl)-16-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;zinc
• SMILES: Oc1ccccc1C1=NC2C=CC=CC2S1.Oc1ccccc1C1=NC2CCCCC2S1.[Be+2].[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.[O-]c1c(C2=[NH+]C3C=CC=CC3S2)ccc2ccccc12.[Zn].c1ccc(-c2cc(-n3c4cc5c(cc4c4c6ccccc6ccc43)c3ccccc3n5-c3ccccc3)cc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)n2)cc1
• InChI: InChI=1S/C45H29N3.C40H25N3.C17H13NOS.C17H11NOS.C13H15NOS.C13H11NOS.Be.Zn/c1-4-15-31(16-5-1)39-26-34(27-40(46-39)32-17-6-2-7-18-32)48-42-25-24-30-14-10-11-21-35(30)45(42)38-28-37-36-22-12-13-23-41(36)47(43(37)29-44(38)48)33-19-8-3-9-20-33;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;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;;/h1-29H;1-25H;1-10,14-15,19H;1-10,19H;1,3,5,7,10,12,15H,2,4,6,8H2;1-8,10,12,15H;;/q;;;;;;+2
• InChIKey: WNZXPIJFOBIATI-UHFFFAOYSA-N
• XLogP: 31.50
• TPSA: 200.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2253.16
LogP ≤ 5	31.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of beryllium;2-(3a,7a-dihydro-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenol;2-(3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)phenol;2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;12-(2,6-diphenyl-4-pyridinyl)-16-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;zinc?

The IUPAC name of beryllium;2-(3a,7a-dihydro-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenol;2-(3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)phenol;2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;12-(2,6-diphenyl-4-pyridinyl)-16-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;zinc (CID 161119738) is beryllium;2-(3a,7a-dihydro-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenol;2-(3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)phenol;2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;12-(2,6-diphenyl-4-pyridinyl)-16-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;zinc.

What is the SMILES notation for beryllium;2-(3a,7a-dihydro-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenol;2-(3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)phenol;2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;12-(2,6-diphenyl-4-pyridinyl)-16-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;zinc?

The canonical SMILES for beryllium;2-(3a,7a-dihydro-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenol;2-(3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)phenol;2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;12-(2,6-diphenyl-4-pyridinyl)-16-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;zinc is Oc1ccccc1C1=NC2C=CC=CC2S1.Oc1ccccc1C1=NC2CCCCC2S1.[Be+2].[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.[O-]c1c(C2=[NH+]C3C=CC=CC3S2)ccc2ccccc12.[Zn].c1ccc(-c2cc(-n3c4cc5c(cc4c4c6ccccc6ccc43)c3ccccc3n5-c3ccccc3)cc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)n2)cc1.

What is the InChIKey of beryllium;2-(3a,7a-dihydro-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenol;2-(3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)phenol;2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;12-(2,6-diphenyl-4-pyridinyl)-16-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;zinc?

The InChIKey is WNZXPIJFOBIATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3.C40H25N3.C17H13NOS.C17H11NOS.C13H15NOS.C13H11NOS.Be.Zn/c1-4-15-31(16-5-1)39-26-34(27-40(46-39)32-17-6-2-7-18-32)48-42-25-24-30-14-10-11-21-35(30)45(42)38-28-37-36-22-12-13-23-41(36)47(43(37)29-44(38)48)33-19-8-3-9-20-33;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;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;;/h1-29H;1-25H;1-10,14-15,19H;1-10,19H;1,3,5,7,10,12,15H,2,4,6,8H2;1-8,10,12,15H;;/q;;;;;;+2;.

What are the key properties of beryllium;2-(3a,7a-dihydro-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenol;2-(3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)phenol;2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;12-(2,6-diphenyl-4-pyridinyl)-16-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;zinc?

beryllium;2-(3a,7a-dihydro-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenol;2-(3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)phenol;2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;12-(2,6-diphenyl-4-pyridinyl)-16-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;zinc has a molecular weight of 2253.16 g/mol, XLogP of 31.50, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for beryllium;2-(3a,7a-dihydro-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenol;2-(3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-yl)phenol;2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;12-(2,6-diphenyl-4-pyridinyl)-16-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;zinc is sourced from PubChem (CID 161119738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).