copper 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

C44H38CuN6O4S2+2 — CID 140681950

IUPACcopper 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
SMILESCOc1cc(-c2nc3ccccc3s2)cc(CN2Cc3cccc(n3)CN(Cc3cc(-c4nc5ccccc5s4)cc(OC)c3O)Cc3cccc(n3)C2)c1O.[Cu+2]
InChIInChI=1S/C44H38N6O4S2.Cu/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;/q;+2
InChIKeyNQCQMNBDFWLUGS-UHFFFAOYSA-N
MW842.51 g/mol
LogP9.17
Rot. Bonds8

About copper 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

copper 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 140681950) has the molecular formula C44H38CuN6O4S2+2 and a molecular weight of 842.51 g/mol. Its IUPAC name is copper 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 Namecopper 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 CID140681950
Molecular FormulaC44H38CuN6O4S2+2
Molecular Weight842.51 g/mol
Exact Mass841.17
IUPAC Namecopper 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
SMILESCOc1cc(-c2nc3ccccc3s2)cc(CN2Cc3cccc(n3)CN(Cc3cc(-c4nc5ccccc5s4)cc(OC)c3O)Cc3cccc(n3)C2)c1O.[Cu+2]
InChIInChI=1S/C44H38N6O4S2.Cu/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;/q;+2
InChIKeyNQCQMNBDFWLUGS-UHFFFAOYSA-N
XLogP9.17
TPSA116.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.51
LogP ≤ 59.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze copper 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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Copper bis(4-(1,3-benzothiazol-2-yl)-2-methoxy-6-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenolate)
CID 139121066
4-(1,3-Benzothiazol-2-yl)-2-[[[6-[[(6-ethyl-2-pyridinyl)methyl-methylamino]methyl]-2-pyridinyl]methyl-methylamino]methyl]-6-methoxyphenol
CID 136952963
4-(1,3-Benzothiazol-2-yl)-2-methoxy-6-[(11-methyl-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl)methyl]phenol
CID 137013261
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
4-(1,3-Benzothiazol-2-yl)-2-methoxy-6-(3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-ylmethyl)phenol
CID 137013263
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-methylphenol
CID 137013264
Copper 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(16),5,7,9(18),13(17),14-hexaen-3-yl]acetic acid
CID 140681951
Copper 4-(1,3-benzothiazol-2-yl)-2-methoxy-6-(3,17,18-triaza-11-azanidatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-ylmethyl)phenol
CID 140681952
4-(1,3-Benzothiazol-2-yl)-2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methoxyphenol;chlorocopper
CID 140681954
Copper 4-(1,3-benzothiazol-2-yl)-2-methoxy-6-[(11-methyl-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl)methyl]phenol
CID 140681955
bis(2-[3-[[4-[[2-methoxy-5-[(Z)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]phenoxy]methyl]piperazin-1-yl]methoxy]-4-methylphenyl]-1,3-benzothiazole);tetrakis(2-[4-[[4-[[2-methoxy-5-[(Z)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]phenoxy]methyl]piperazin-1-yl]methoxy]phenyl]-1,3-benzothiazole)
CID 157132881
2-[3-[[4-[[2-methoxy-5-[(Z)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]phenoxy]methyl]piperazin-1-yl]methoxy]-4-methylphenyl]-1,3-benzothiazole
CID 158879625

Frequently Asked Questions

What is the IUPAC name of copper 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 copper 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 140681950) is copper 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 copper 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 copper 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.[Cu+2].
What is the InChIKey of copper 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 NQCQMNBDFWLUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38N6O4S2.Cu/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;/q;+2.
What are the key properties of copper 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?
copper 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 842.51 g/mol, XLogP of 9.17, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for copper 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 140681950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).