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

C30H29CuN5O2S+2 — CID 140681955

About 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

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 (PubChem CID 140681955) has the molecular formula C30H29CuN5O2S+2 and a molecular weight of 587.21 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 140681955
• Molecular Formula: C30H29CuN5O2S+2
• Molecular Weight: 587.21 g/mol
• Exact Mass: 586.13
• IUPAC Name: 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
• SMILES: COc1cc(-c2nc3ccccc3s2)cc(CN2Cc3cccc(n3)CN(C)Cc3cccc(n3)C2)c1O.[Cu+2]
• InChI: InChI=1S/C30H29N5O2S.Cu/c1-34-16-22-7-5-9-24(31-22)18-35(19-25-10-6-8-23(17-34)32-25)15-21-13-20(14-27(37-2)29(21)36)30-33-26-11-3-4-12-28(26)38-30;/h3-14,36H,15-19H2,1-2H3;/q;+2
• InChIKey: OTIOXPAZPPQVDJ-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.21
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cc(-c2nc3ccccc3s2)cc(CN2Cc3cccc(n3)CN(C)Cc3cccc(n3)C2)c1O.[Cu+2].

What is the InChIKey of 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?

The InChIKey is OTIOXPAZPPQVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O2S.Cu/c1-34-16-22-7-5-9-24(31-22)18-35(19-25-10-6-8-23(17-34)32-25)15-21-13-20(14-27(37-2)29(21)36)30-33-26-11-3-4-12-28(26)38-30;/h3-14,36H,15-19H2,1-2H3;/q;+2.

What are the key properties of 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?

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 has a molecular weight of 587.21 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 140681955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).