4-(1,3-benzothiazol-2-yl)-2-[[11-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaen-3-yl]methyl]-6-methoxyphenol

C44H38N6O4S2 — CID 137013262

IUPAC4-(1,3-benzothiazol-2-yl)-2-[[11-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaen-3-yl]methyl]-6-methoxyphenol
SMILESCOc1cc(-c2nc3ccccc3s2)cc(CN2Cc3cccc(n3)CN(Cc3cc(-c4nc5ccccc5s4)cc(OC)c3O)Cc3cccc(n3)C2)c1O
InChIInChI=1S/C44H38N6O4S2/c1-53-37-19-27(43-47-35-13-3-5-15-39(35)55-43)17-29(41(37)51)21-49-23-31-9-7-11-33(45-31)25-50(26-34-12-8-10-32(24-49)46-34)22-30-18-28(20-38(54-2)42(30)52)44-48-36-14-4-6-16-40(36)56-44/h3-20,51-52H,21-26H2,1-2H3
InChIKeyWQSPHWUNZKOGJF-UHFFFAOYSA-N
MW778.96 g/mol
LogP9.18
Rot. Bonds8

About 4-(1,3-benzothiazol-2-yl)-2-[[11-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaen-3-yl]methyl]-6-methoxyphenol

4-(1,3-benzothiazol-2-yl)-2-[[11-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaen-3-yl]methyl]-6-methoxyphenol (PubChem CID 137013262) has the molecular formula C44H38N6O4S2 and a molecular weight of 778.96 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-2-[[11-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaen-3-yl]methyl]-6-methoxyphenol.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-2-[[11-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaen-3-yl]methyl]-6-methoxyphenol
PubChem CID137013262
Molecular FormulaC44H38N6O4S2
Molecular Weight778.96 g/mol
Exact Mass778.24
IUPAC Name4-(1,3-benzothiazol-2-yl)-2-[[11-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaen-3-yl]methyl]-6-methoxyphenol
SMILESCOc1cc(-c2nc3ccccc3s2)cc(CN2Cc3cccc(n3)CN(Cc3cc(-c4nc5ccccc5s4)cc(OC)c3O)Cc3cccc(n3)C2)c1O
InChIInChI=1S/C44H38N6O4S2/c1-53-37-19-27(43-47-35-13-3-5-15-39(35)55-43)17-29(41(37)51)21-49-23-31-9-7-11-33(45-31)25-50(26-34-12-8-10-32(24-49)46-34)22-30-18-28(20-38(54-2)42(30)52)44-48-36-14-4-6-16-40(36)56-44/h3-20,51-52H,21-26H2,1-2H3
InChIKeyWQSPHWUNZKOGJF-UHFFFAOYSA-N
XLogP9.18
TPSA116.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.96
LogP ≤ 59.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 4-(1,3-benzothiazol-2-yl)-2-[[11-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaen-3-yl]methyl]-6-methoxyphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-2-[[11-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaen-3-yl]methyl]-6-methoxyphenol?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-2-[[11-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaen-3-yl]methyl]-6-methoxyphenol (CID 137013262) is 4-(1,3-benzothiazol-2-yl)-2-[[11-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaen-3-yl]methyl]-6-methoxyphenol.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-2-[[11-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaen-3-yl]methyl]-6-methoxyphenol?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-2-[[11-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaen-3-yl]methyl]-6-methoxyphenol is COc1cc(-c2nc3ccccc3s2)cc(CN2Cc3cccc(n3)CN(Cc3cc(-c4nc5ccccc5s4)cc(OC)c3O)Cc3cccc(n3)C2)c1O.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-2-[[11-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaen-3-yl]methyl]-6-methoxyphenol?
The InChIKey is WQSPHWUNZKOGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38N6O4S2/c1-53-37-19-27(43-47-35-13-3-5-15-39(35)55-43)17-29(41(37)51)21-49-23-31-9-7-11-33(45-31)25-50(26-34-12-8-10-32(24-49)46-34)22-30-18-28(20-38(54-2)42(30)52)44-48-36-14-4-6-16-40(36)56-44/h3-20,51-52H,21-26H2,1-2H3.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-2-[[11-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaen-3-yl]methyl]-6-methoxyphenol?
4-(1,3-benzothiazol-2-yl)-2-[[11-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaen-3-yl]methyl]-6-methoxyphenol has a molecular weight of 778.96 g/mol, XLogP of 9.18, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-2-[[11-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaen-3-yl]methyl]-6-methoxyphenol is sourced from PubChem (CID 137013262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).