5-(4-carbamothioylphenyl)-2-(4-{4-[5-(4-carbamothioylphenyl)-3-(4-nitrophenyl)-3H-1,2$l^{5},3,4-tetrazol-2-ylium-2-yl]-3-methoxyphenyl}-2-methoxyphenyl)-3-(4-nitrophenyl)-3H-1,2$l^{5},3,4-tetrazol-2-ylium dichloride

• ChemBase ID: 102773
• Molecular Formular: C42H32Cl2N12O6S2
• Molecular Mass: 935.81628
• Monoisotopic Mass: 934.13862416
• SMILES: [Cl-].COc1cc(ccc1[n+]1nc(nn1c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)C(=S)N)c1ccc(c(OC)c1)[n+]1nc(nn1c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)C(=S)N.[Cl-]
• Canonical SMILES: COc1cc(ccc1[n+]1nc(nn1c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)C(=S)N)c1ccc(c(c1)OC)[n+]1nc(nn1c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)C(=S)N.[Cl-].[Cl-]
• InChI: InChI=1S/C42H30N12O6S2.2ClH/c1-59-37-23-29(11-21-35(37)51-47-41(27-7-3-25(4-8-27)39(43)61)45-49(51)31-13-17-33(18-14-31)53(55)56)30-12-22-36(38(24-30)60-2)52-48-42(28-9-5-26(6-10-28)40(44)62)46-50(52)32-15-19-34(20-16-32)54(57)58;;/h3-24H,1-2H3,(H2-2,43,44,61,62);2*1H
• InChIKey: VTWBTCNQXRKYSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-carbamothioylphenyl)-2-(4-{4-[5-(4-carbamothioylphenyl)-3-(4-nitrophenyl)-3H-1,2$l^{5},3,4-tetrazol-2-ylium-2-yl]-3-methoxyphenyl}-2-methoxyphenyl)-3-(4-nitrophenyl)-3H-1,2$l^{5},3,4-tetrazol-2-ylium dichloride; 5-(4-carbamothioylphenyl)-2-(4-{4-[5-(4-carbamothioylphenyl)-3-(4-nitrophenyl)-3H-1,2λ^5,3,4-tetrazol-2-ylium-2-yl]-3-methoxyphenyl}-2-methoxyphenyl)-3-(4-nitrophenyl)-3H-1,2λ^5,3,4-tetrazol-2-ylium dichloride
• IUPAC Traditional name: 5-(4-carbamothioylphenyl)-2-(4-{4-[5-(4-carbamothioylphenyl)-3-(4-nitrophenyl)-1,2$l^{5},3,4-tetrazol-2-ylium-2-yl]-3-methoxyphenyl}-2-methoxyphenyl)-3-(4-nitrophenyl)-1,2$l^{5},3,4-tetrazol-2-ylium dichloride; 5-(4-carbamothioylphenyl)-2-(4-{4-[5-(4-carbamothioylphenyl)-3-(4-nitrophenyl)-1,2λ^5,3,4-tetrazol-2-ylium-2-yl]-3-methoxyphenyl}-2-methoxyphenyl)-3-(4-nitrophenyl)-1,2λ^5,3,4-tetrazol-2-ylium dichloride
• Synonyms: TC-NBT; 2,2'-Di-p-nitrophenyl-5,5'-di-p-thiocarbamylphenyl-3,3'-(3,3'-dimethoxy-4,4'-biphenylene)-ditetrazolium chloride ; THIOCARBAMYL NITRO BLUE TETRAZOLIUM; 2,2′-Di(p-nitrophenyl)-5,5′-di(p-thiocarbamylphenyl)-3,3′-(3,3′-dimethoxy-4,4′-biphenylene)ditetrazolium chloride; Thiocarbamyl Nitro Blue Tetrazolium

Database IDs

• CAS Number: 36889-43-7
• EC Number: 253-257-8
• MDL Number: MFCD00060035
• PubChem SID: 162088196
• PubChem CID: 3037156

CALCULATED PROPERTIES

• Acid pKa: 11.430363
• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): 3.1906974
• LogD (pH = 7.4): 3.194278
• Log P: 3.1906517
• Molar Refractivity: 309.3986 cm^3
• Polarizability: 94.648766 Å^3
• Polar Surface Area: 231.32 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ~90% (TLC)
• Empirical Formula (Hill Notation): C42H32Cl2N12O6S2