dimethyl 2,5-bis(pyren-1-ylamino)cyclohexa-1,4-diene-1,4-dicarboxylate

Systemtic Name: dimethyl 2,5-bis(pyren-1-ylamino)cyclohexa-1,4-diene-1,4-dicarboxylate Openeye Name: dimethyl 2,5-bis(pyren-1-ylamino)cyclohexa-1,4-diene-1,4-dicarboxylate CAS Name: 2,5-bis(1-pyrenylamino)cyclohexa-1,4-diene-1,4-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 2,5-bis(pyren-1-ylamino)cyclohexa-1,4-diene-1,4-dicarboxylate Traditional Name: 2,5-bis(pyren-1-ylamino)cyclohexa-1,4-diene-1,4-dicarboxylic acid dimethyl ester Formula: C42H30N2O4 MolecularWeight: 626.6986

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(CC(=C(C1)NC2=C3C=CC4=CC=CC5=C4C3=C(C=C5)C=C2)C(=O)OC)NC6=C7C=CC8=CC=CC9=C8C7=C(C=C9)C=C6

Isomeric SMILES

COC(=O)C1=C(CC(=C(C1)NC2=C3C=CC4=CC=CC5=C4C3=C(C=C5)C=C2)C(=O)OC)NC6=C7C=CC8=CC=CC9=C8C7=C(C=C9)C=C6

InChI

InChI=1S/C42H30N2O4/c1-47-41(45)31-21-36(44-34-20-16-28-12-10-24-6-4-8-26-14-18-30(34)40(28)38(24)26)32(42(46)48-2)22-35(31)43-33-19-15-27-11-9-23-5-3-7-25-13-17-29(33)39(27)37(23)25/h3-20,43-44H,21-22H2,1-2H3