12-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide;15-tert-butyl-12-[4-(1,10-phenanthrolin-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide;[4-(15-ethyl-8,8-dioxo-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-12-yl)phenyl]-triphenylsilane;15-ethyl-12-[4-(1-phenylbenzimidazol-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide

C136H99N13O8S5Si — CID 157358166

About 12-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide;15-tert-butyl-12-[4-(1,10-phenanthrolin-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide;[4-(15-ethyl-8,8-dioxo-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-12-yl)phenyl]-triphenylsilane;15-ethyl-12-[4-(1-phenylbenzimidazol-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide

12-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide;15-tert-butyl-12-[4-(1,10-phenanthrolin-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide;[4-(15-ethyl-8,8-dioxo-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-12-yl)phenyl]-triphenylsilane;15-ethyl-12-[4-(1-phenylbenzimidazol-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide (PubChem CID 157358166) has the molecular formula C136H99N13O8S5Si and a molecular weight of 2231.79 g/mol. Its IUPAC name is 12-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide;15-tert-butyl-12-[4-(1,10-phenanthrolin-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide;[4-(15-ethyl-8,8-dioxo-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-12-yl)phenyl]-triphenylsilane;15-ethyl-12-[4-(1-phenylbenzimidazol-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide.

Molecular Properties

• Compound Name: 12-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide;15-tert-butyl-12-[4-(1,10-phenanthrolin-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide;[4-(15-ethyl-8,8-dioxo-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-12-yl)phenyl]-triphenylsilane;15-ethyl-12-[4-(1-phenylbenzimidazol-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide
• PubChem CID: 157358166
• Molecular Formula: C136H99N13O8S5Si
• Molecular Weight: 2231.79 g/mol
• Exact Mass: 2229.61
• IUPAC Name: 12-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide;15-tert-butyl-12-[4-(1,10-phenanthrolin-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide;[4-(15-ethyl-8,8-dioxo-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-12-yl)phenyl]-triphenylsilane;15-ethyl-12-[4-(1-phenylbenzimidazol-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide
• SMILES: CC(C)(C)c1nc2c(-c3ccc(-c4ccc5ccc6cccnc6c5n4)cc3)ccc3c2n1-c1ccccc1S3(=O)=O.CCc1nc2c(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)ccc3c2n1-c1ccccc1S3(=O)=O.CCc1nc2c(-c3ccc(-c4nc5ccccc5s4)cc3)ccc3c2n1-c1ccccc1S3(=O)=O.CCc1nc2c(-c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)ccc3c2n1-c1ccccc1S3(=O)=O
• InChI: InChI=1S/C39H30N2O2SSi.C35H26N4O2S.C34H24N4O2S.C28H19N3O2S2/c1-2-37-40-38-33(26-27-36-39(38)41(37)34-20-12-13-21-35(34)44(36,42)43)28-22-24-32(25-23-28)45(29-14-6-3-7-15-29,30-16-8-4-9-17-30)31-18-10-5-11-19-31;1-35(2,3)34-38-32-25(17-19-29-33(32)39(34)27-8-4-5-9-28(27)42(29,40)41)21-10-12-22(13-11-21)26-18-16-24-15-14-23-7-6-20-36-30(23)31(24)37-26;1-2-31-36-32-25(20-21-30-33(32)38(31)28-14-8-9-15-29(28)41(30,39)40)22-16-18-23(19-17-22)34-35-26-12-6-7-13-27(26)37(34)24-10-4-3-5-11-24;1-2-25-30-26-19(15-16-24-27(26)31(25)21-8-4-6-10-23(21)35(24,32)33)17-11-13-18(14-12-17)28-29-20-7-3-5-9-22(20)34-28/h3-27H,2H2,1H3;4-20H,1-3H3;3-21H,2H2,1H3;3-16H,2H2,1H3
• InChIKey: BIIGVLMPCDRKRV-UHFFFAOYSA-N
• XLogP: 27.76
• TPSA: 264.33 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2231.79
LogP ≤ 5	27.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide;15-tert-butyl-12-[4-(1,10-phenanthrolin-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide;[4-(15-ethyl-8,8-dioxo-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-12-yl)phenyl]-triphenylsilane;15-ethyl-12-[4-(1-phenylbenzimidazol-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide?

The IUPAC name of 12-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide;15-tert-butyl-12-[4-(1,10-phenanthrolin-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide;[4-(15-ethyl-8,8-dioxo-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-12-yl)phenyl]-triphenylsilane;15-ethyl-12-[4-(1-phenylbenzimidazol-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide (CID 157358166) is 12-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide;15-tert-butyl-12-[4-(1,10-phenanthrolin-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide;[4-(15-ethyl-8,8-dioxo-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-12-yl)phenyl]-triphenylsilane;15-ethyl-12-[4-(1-phenylbenzimidazol-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide.

What is the SMILES notation for 12-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide;15-tert-butyl-12-[4-(1,10-phenanthrolin-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide;[4-(15-ethyl-8,8-dioxo-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-12-yl)phenyl]-triphenylsilane;15-ethyl-12-[4-(1-phenylbenzimidazol-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide?

The canonical SMILES for 12-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide;15-tert-butyl-12-[4-(1,10-phenanthrolin-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide;[4-(15-ethyl-8,8-dioxo-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-12-yl)phenyl]-triphenylsilane;15-ethyl-12-[4-(1-phenylbenzimidazol-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide is CC(C)(C)c1nc2c(-c3ccc(-c4ccc5ccc6cccnc6c5n4)cc3)ccc3c2n1-c1ccccc1S3(=O)=O.CCc1nc2c(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)ccc3c2n1-c1ccccc1S3(=O)=O.CCc1nc2c(-c3ccc(-c4nc5ccccc5s4)cc3)ccc3c2n1-c1ccccc1S3(=O)=O.CCc1nc2c(-c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)ccc3c2n1-c1ccccc1S3(=O)=O.

What is the InChIKey of 12-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide;15-tert-butyl-12-[4-(1,10-phenanthrolin-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide;[4-(15-ethyl-8,8-dioxo-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-12-yl)phenyl]-triphenylsilane;15-ethyl-12-[4-(1-phenylbenzimidazol-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide?

The InChIKey is BIIGVLMPCDRKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30N2O2SSi.C35H26N4O2S.C34H24N4O2S.C28H19N3O2S2/c1-2-37-40-38-33(26-27-36-39(38)41(37)34-20-12-13-21-35(34)44(36,42)43)28-22-24-32(25-23-28)45(29-14-6-3-7-15-29,30-16-8-4-9-17-30)31-18-10-5-11-19-31;1-35(2,3)34-38-32-25(17-19-29-33(32)39(34)27-8-4-5-9-28(27)42(29,40)41)21-10-12-22(13-11-21)26-18-16-24-15-14-23-7-6-20-36-30(23)31(24)37-26;1-2-31-36-32-25(20-21-30-33(32)38(31)28-14-8-9-15-29(28)41(30,39)40)22-16-18-23(19-17-22)34-35-26-12-6-7-13-27(26)37(34)24-10-4-3-5-11-24;1-2-25-30-26-19(15-16-24-27(26)31(25)21-8-4-6-10-23(21)35(24,32)33)17-11-13-18(14-12-17)28-29-20-7-3-5-9-22(20)34-28/h3-27H,2H2,1H3;4-20H,1-3H3;3-21H,2H2,1H3;3-16H,2H2,1H3.

What are the key properties of 12-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide;15-tert-butyl-12-[4-(1,10-phenanthrolin-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide;[4-(15-ethyl-8,8-dioxo-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-12-yl)phenyl]-triphenylsilane;15-ethyl-12-[4-(1-phenylbenzimidazol-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide?

12-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide;15-tert-butyl-12-[4-(1,10-phenanthrolin-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide;[4-(15-ethyl-8,8-dioxo-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-12-yl)phenyl]-triphenylsilane;15-ethyl-12-[4-(1-phenylbenzimidazol-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide has a molecular weight of 2231.79 g/mol, XLogP of 27.76, 15 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-(1,3-benzothiazol-2-yl)phenyl]-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide;15-tert-butyl-12-[4-(1,10-phenanthrolin-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide;[4-(15-ethyl-8,8-dioxo-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-12-yl)phenyl]-triphenylsilane;15-ethyl-12-[4-(1-phenylbenzimidazol-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8,8-dioxide is sourced from PubChem (CID 157358166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).