4-[[3-bromanyl-2-[2-[2-(triphenylmethyl)-1,2,3,4-tetrazol-5-yl]phenyl]-1-benzofuran-5-yl]methyl]-5-butyl-2-ethyl-pyrazole-3-carboxylic acid

Systemtic Name: 4-[[3-bromanyl-2-[2-[2-(triphenylmethyl)-1,2,3,4-tetrazol-5-yl]phenyl]-1-benzofuran-5-yl]methyl]-5-butyl-2-ethyl-pyrazole-3-carboxylic acid Openeye Name: 4-[[3-bromo-2-[2-(2-trityltetrazol-5-yl)phenyl]benzofuran-5-yl]methyl]-5-butyl-2-ethyl-pyrazole-3-carboxylic acid CAS Name: 4-[[3-bromo-2-[2-[2-(triphenylmethyl)-5-tetrazolyl]phenyl]-5-benzofuranyl]methyl]-5-butyl-2-ethyl-3-pyrazolecarboxylic acid IUPAC Name: 4-[[3-bromo-2-[2-(2-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-butyl-2-ethylpyrazole-3-carboxylic acid Traditional Name: 4-[[3-bromo-2-[2-(2-trityltetrazol-5-yl)phenyl]benzofuran-5-yl]methyl]-5-butyl-2-ethyl-pyrazole-3-carboxylic acid Formula: C45H39BrN6O3 MolecularWeight: 791.73356

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NN(C(=C1CC2=CC3=C(C=C2)OC(=C3Br)C4=CC=CC=C4C5=NN(N=N5)C(C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8)C(=O)O)CC

Isomeric SMILES

CCCCC1=NN(C(=C1CC2=CC3=C(C=C2)OC(=C3Br)C4=CC=CC=C4C5=NN(N=N5)C(C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8)C(=O)O)CC

InChI

InChI=1S/C45H39BrN6O3/c1-3-5-25-38-36(41(44(53)54)51(4-2)48-38)28-30-26-27-39-37(29-30)40(46)42(55-39)34-23-15-16-24-35(34)43-47-50-52(49-43)45(31-17-9-6-10-18-31,32-19-11-7-12-20-32)33-21-13-8-14-22-33/h6-24,26-27,29H,3-5,25,28H2,1-2H3,(H,53,54)