bis(2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenol);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-tetraphenylen-2-yl-1,3,5-triazine;15-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;zinc

C153H103N13O2S2Zn — CID 159743555

About bis(2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenol);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-tetraphenylen-2-yl-1,3,5-triazine;15-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;zinc

bis(2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenol);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-tetraphenylen-2-yl-1,3,5-triazine;15-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;zinc (PubChem CID 159743555) has the molecular formula C153H103N13O2S2Zn and a molecular weight of 2285.12 g/mol. Its IUPAC name is bis(2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenol);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-tetraphenylen-2-yl-1,3,5-triazine;15-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;zinc.

Molecular Properties

• Compound Name: bis(2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenol);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-tetraphenylen-2-yl-1,3,5-triazine;15-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;zinc
• PubChem CID: 159743555
• Molecular Formula: C153H103N13O2S2Zn
• Molecular Weight: 2285.12 g/mol
• Exact Mass: 2281.71
• IUPAC Name: bis(2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenol);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-tetraphenylen-2-yl-1,3,5-triazine;15-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;zinc
• SMILES: Oc1ccccc1C1=NC2C=CC=CC2S1.Oc1ccccc1C1=NC2C=CC=CC2S1.[Zn].c1ccc(-c2cc(-n3c4cc5c(cc4c4c6ccccc6ccc43)c3ccccc3n5-c3ccccc3)cc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)-c3ccccc3-c3ccccc3-c3ccccc3-4)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c6c7ccccc7ccc6n(-c6ccccc6)c5c43)n2)cc1
• InChI: InChI=1S/C45H29N3.C43H27N5.C39H25N3.2C13H11NOS.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;1-4-15-29(16-5-1)41-44-42(30-17-6-2-7-18-30)46-43(45-41)48-36-23-13-12-22-33(36)34-25-26-35-38-32-21-11-10-14-28(32)24-27-37(38)47(40(35)39(34)48)31-19-8-3-9-20-31;1-3-13-26(14-4-1)37-40-38(27-15-5-2-6-16-27)42-39(41-37)28-23-24-35-33-21-10-9-19-31(33)29-17-7-8-18-30(29)32-20-11-12-22-34(32)36(35)25-28;2*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;/h1-29H;1-27H;1-25H;2*1-8,10,12,15H;/b;;31-29-,32-30-,35-33-,36-34-
• InChIKey: OWRUDEJRTKUZQA-AIUFFOCNSA-N
• XLogP: 37.67
• TPSA: 175.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2285.12
LogP ≤ 5	37.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenol);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-tetraphenylen-2-yl-1,3,5-triazine;15-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;zinc?

The IUPAC name of bis(2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenol);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-tetraphenylen-2-yl-1,3,5-triazine;15-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;zinc (CID 159743555) is bis(2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenol);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-tetraphenylen-2-yl-1,3,5-triazine;15-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;zinc.

What is the SMILES notation for bis(2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenol);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-tetraphenylen-2-yl-1,3,5-triazine;15-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;zinc?

The canonical SMILES for bis(2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenol);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-tetraphenylen-2-yl-1,3,5-triazine;15-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;zinc is Oc1ccccc1C1=NC2C=CC=CC2S1.Oc1ccccc1C1=NC2C=CC=CC2S1.[Zn].c1ccc(-c2cc(-n3c4cc5c(cc4c4c6ccccc6ccc43)c3ccccc3n5-c3ccccc3)cc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)-c3ccccc3-c3ccccc3-c3ccccc3-4)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c6c7ccccc7ccc6n(-c6ccccc6)c5c43)n2)cc1.

What is the InChIKey of bis(2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenol);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-tetraphenylen-2-yl-1,3,5-triazine;15-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;zinc?

The InChIKey is OWRUDEJRTKUZQA-AIUFFOCNSA-N. The full InChI is InChI=1S/C45H29N3.C43H27N5.C39H25N3.2C13H11NOS.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;1-4-15-29(16-5-1)41-44-42(30-17-6-2-7-18-30)46-43(45-41)48-36-23-13-12-22-33(36)34-25-26-35-38-32-21-11-10-14-28(32)24-27-37(38)47(40(35)39(34)48)31-19-8-3-9-20-31;1-3-13-26(14-4-1)37-40-38(27-15-5-2-6-16-27)42-39(41-37)28-23-24-35-33-21-10-9-19-31(33)29-17-7-8-18-30(29)32-20-11-12-22-34(32)36(35)25-28;2*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;/h1-29H;1-27H;1-25H;2*1-8,10,12,15H;/b;;31-29-,32-30-,35-33-,36-34-;;;.

What are the key properties of bis(2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenol);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-tetraphenylen-2-yl-1,3,5-triazine;15-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;zinc?

bis(2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenol);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-tetraphenylen-2-yl-1,3,5-triazine;15-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;zinc has a molecular weight of 2285.12 g/mol, XLogP of 37.67, 13 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenol);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-tetraphenylen-2-yl-1,3,5-triazine;15-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;zinc is sourced from PubChem (CID 159743555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).