zinc;3-bromo-10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenothiazine;10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenothiazine-3-carbonitrile;10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2H-tetrazol-5-yl)phenothiazine;dicyanide

C64H64BrN13S3Zn — CID 158390984

About zinc;3-bromo-10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenothiazine;10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenothiazine-3-carbonitrile;10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2H-tetrazol-5-yl)phenothiazine;dicyanide

zinc;3-bromo-10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenothiazine;10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenothiazine-3-carbonitrile;10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2H-tetrazol-5-yl)phenothiazine;dicyanide (PubChem CID 158390984) has the molecular formula C64H64BrN13S3Zn and a molecular weight of 1256.80 g/mol. Its IUPAC name is zinc;3-bromo-10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenothiazine;10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenothiazine-3-carbonitrile;10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2H-tetrazol-5-yl)phenothiazine;dicyanide.

Molecular Properties

• Compound Name: zinc;3-bromo-10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenothiazine;10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenothiazine-3-carbonitrile;10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2H-tetrazol-5-yl)phenothiazine;dicyanide
• PubChem CID: 158390984
• Molecular Formula: C64H64BrN13S3Zn
• Molecular Weight: 1256.80 g/mol
• Exact Mass: 1253.30
• IUPAC Name: zinc;3-bromo-10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenothiazine;10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenothiazine-3-carbonitrile;10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2H-tetrazol-5-yl)phenothiazine;dicyanide
• SMILES: CN1C2CCC1CC(N1c3ccccc3Sc3cc(-c4nn[nH]n4)ccc31)C2.CN1C2CCC1CC(N1c3ccccc3Sc3cc(Br)ccc31)C2.CN1C2CCC1CC(N1c3ccccc3Sc3cc(C#N)ccc31)C2.[C-]#N.[C-]#N.[Zn+2]
• InChI: InChI=1S/C21H22N6S.C21H21N3S.C20H21BrN2S.2CN.Zn/c1-26-14-7-8-15(26)12-16(11-14)27-17-4-2-3-5-19(17)28-20-10-13(6-9-18(20)27)21-22-24-25-23-21;1-23-15-7-8-16(23)12-17(11-15)24-18-4-2-3-5-20(18)25-21-10-14(13-22)6-9-19(21)24;1-22-14-7-8-15(22)12-16(11-14)23-17-4-2-3-5-19(17)24-20-10-13(21)6-9-18(20)23;2*1-2;/h2-6,9-10,14-16H,7-8,11-12H2,1H3,(H,22,23,24,25);2-6,9-10,15-17H,7-8,11-12H2,1H3;2-6,9-10,14-16H,7-8,11-12H2,1H3;;;/q;;;2*-1;+2
• InChIKey: AQDUKSQMYUCQEV-UHFFFAOYSA-N
• XLogP: 14.75
• TPSA: 145.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 4
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1256.80
LogP ≤ 5	14.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc;3-bromo-10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenothiazine;10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenothiazine-3-carbonitrile;10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2H-tetrazol-5-yl)phenothiazine;dicyanide?

The IUPAC name of zinc;3-bromo-10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenothiazine;10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenothiazine-3-carbonitrile;10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2H-tetrazol-5-yl)phenothiazine;dicyanide (CID 158390984) is zinc;3-bromo-10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenothiazine;10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenothiazine-3-carbonitrile;10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2H-tetrazol-5-yl)phenothiazine;dicyanide.

What is the SMILES notation for zinc;3-bromo-10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenothiazine;10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenothiazine-3-carbonitrile;10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2H-tetrazol-5-yl)phenothiazine;dicyanide?

The canonical SMILES for zinc;3-bromo-10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenothiazine;10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenothiazine-3-carbonitrile;10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2H-tetrazol-5-yl)phenothiazine;dicyanide is CN1C2CCC1CC(N1c3ccccc3Sc3cc(-c4nn[nH]n4)ccc31)C2.CN1C2CCC1CC(N1c3ccccc3Sc3cc(Br)ccc31)C2.CN1C2CCC1CC(N1c3ccccc3Sc3cc(C#N)ccc31)C2.[C-]#N.[C-]#N.[Zn+2].

What is the InChIKey of zinc;3-bromo-10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenothiazine;10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenothiazine-3-carbonitrile;10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2H-tetrazol-5-yl)phenothiazine;dicyanide?

The InChIKey is AQDUKSQMYUCQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6S.C21H21N3S.C20H21BrN2S.2CN.Zn/c1-26-14-7-8-15(26)12-16(11-14)27-17-4-2-3-5-19(17)28-20-10-13(6-9-18(20)27)21-22-24-25-23-21;1-23-15-7-8-16(23)12-17(11-15)24-18-4-2-3-5-20(18)25-21-10-14(13-22)6-9-19(21)24;1-22-14-7-8-15(22)12-16(11-14)23-17-4-2-3-5-19(17)24-20-10-13(21)6-9-18(20)23;2*1-2;/h2-6,9-10,14-16H,7-8,11-12H2,1H3,(H,22,23,24,25);2-6,9-10,15-17H,7-8,11-12H2,1H3;2-6,9-10,14-16H,7-8,11-12H2,1H3;;;/q;;;2*-1;+2.

What are the key properties of zinc;3-bromo-10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenothiazine;10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenothiazine-3-carbonitrile;10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2H-tetrazol-5-yl)phenothiazine;dicyanide?

zinc;3-bromo-10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenothiazine;10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenothiazine-3-carbonitrile;10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2H-tetrazol-5-yl)phenothiazine;dicyanide has a molecular weight of 1256.80 g/mol, XLogP of 14.75, 4 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for zinc;3-bromo-10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenothiazine;10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenothiazine-3-carbonitrile;10-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2H-tetrazol-5-yl)phenothiazine;dicyanide is sourced from PubChem (CID 158390984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).