methyl 2-[[4-butyl-2-methyl-6-oxidanylidene-5-[[4-[2-[1-(triphenylmethyl)-1,2,3,4-tetrazol-5-yl]phenyl]phenyl]methyl]pyrimidin-1-yl]methyl]benzoate

Systemtic Name: methyl 2-[[4-butyl-2-methyl-6-oxidanylidene-5-[[4-[2-[1-(triphenylmethyl)-1,2,3,4-tetrazol-5-yl]phenyl]phenyl]methyl]pyrimidin-1-yl]methyl]benzoate Openeye Name: methyl 2-[[4-butyl-2-methyl-6-oxo-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]methyl]benzoate CAS Name: 2-[[4-butyl-2-methyl-6-oxo-5-[[4-[2-[1-(triphenylmethyl)-5-tetrazolyl]phenyl]phenyl]methyl]-1-pyrimidinyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 2-[[4-butyl-2-methyl-6-oxo-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]methyl]benzoate Traditional Name: 2-[[4-butyl-6-keto-2-methyl-5-[4-[2-(1-trityltetrazol-5-yl)phenyl]benzyl]pyrimidin-1-yl]methyl]benzoic acid methyl ester Formula: C51H46N6O3 MolecularWeight: 790.94934

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=C(C(=O)N(C(=N1)C)CC2=CC=CC=C2C(=O)OC)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NN=NN5C(C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8

Isomeric SMILES

CCCCC1=C(C(=O)N(C(=N1)C)CC2=CC=CC=C2C(=O)OC)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NN=NN5C(C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8

InChI

InChI=1S/C51H46N6O3/c1-4-5-29-47-46(49(58)56(36(2)52-47)35-39-19-15-16-27-44(39)50(59)60-3)34-37-30-32-38(33-31-37)43-26-17-18-28-45(43)48-53-54-55-57(48)51(40-20-9-6-10-21-40,41-22-11-7-12-23-41)42-24-13-8-14-25-42/h6-28,30-33H,4-5,29,34-35H2,1-3H3