tetrazinc; 1,2-dihydrobenzotriazol-3-ide; 1-[2,4,5-tris(2H-benzotriazol-3-id-1-yl)hexan-3-yl]-2H-benzotriazol-3-ide

Systemtic Name: tetrazinc; 1,2-dihydrobenzotriazol-3-ide; 1-[2,4,5-tris(2H-benzotriazol-3-id-1-yl)hexan-3-yl]-2H-benzotriazol-3-ide Openeye Name: tetrazinc; 1-[2,3-bis(2H-benzotriazol-3-id-1-yl)-1-[1-(2H-benzotriazol-3-id-1-yl)ethyl]butyl]-2H-benzotriazol-3-ide; 1,2-dihydrobenzotriazol-3-ide CAS Name: tetrazinc; 1,2-dihydrobenzotriazol-3-ide; 1-[2,4,5-tris(2H-benzotriazol-3-id-1-yl)hexan-3-yl]-2H-benzotriazol-3-ide IUPAC Name: tetrazinc; 1,2-dihydrobenzotriazol-3-ide; 1-[2,4,5-tris(2H-benzotriazol-3-id-1-yl)hexan-3-yl]-2H-benzotriazol-3-ide Traditional Name: tetrazinc; 1-[2,3-bis(2H-benzotriazol-3-id-1-yl)-1-[1-(2H-benzotriazol-3-id-1-yl)ethyl]butyl]-2H-benzotriazol-3-ide; 1,2-dihydrobenzotriazol-3-ide Formula: C54H54N24Zn4 MolecularWeight: 1300.80336

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(C(C)N1C2=CC=CC=C2[N-]N1)N3C4=CC=CC=C4[N-]N3)N5C6=CC=CC=C6[N-]N5)N7C8=CC=CC=C8[N-]N7.C1=CC=C2C(=C1)NN[N-]2.C1=CC=C2C(=C1)NN[N-]2.C1=CC=C2C(=C1)NN[N-]2.C1=CC=C2C(=C1)NN[N-]2.[Zn+2].[Zn+2].[Zn+2].[Zn+2]

Isomeric SMILES

CC(C(C(C(C)N1C2=CC=CC=C2[N-]N1)N3C4=CC=CC=C4[N-]N3)N5C6=CC=CC=C6[N-]N5)N7C8=CC=CC=C8[N-]N7.C1=CC=C2C(=C1)NN[N-]2.C1=CC=C2C(=C1)NN[N-]2.C1=CC=C2C(=C1)NN[N-]2.C1=CC=C2C(=C1)NN[N-]2.[Zn+2].[Zn+2].[Zn+2].[Zn+2]

InChI

InChI=1S/C30H30N12.4C6H6N3.4Zn/c1-19(39-25-15-7-3-11-21(25)31-35-39)29(41-27-17-9-5-13-23(27)33-37-41)30(42-28-18-10-6-14-24(28)34-38-42)20(2)40-26-16-8-4-12-22(26)32-36-40;4*1-2-4-6-5(3-1)7-9-8-6;;;;/h3-20,29-30,35-38H,1-2H3;4*1-4,7,9H;;;;/q-4;4*-1;4*+2