9,10-diaminocarbonyl-3,4-bis[N'-(3,5-dimethylphenyl)carbamimidoyl]perylene-1-carboxylic acid

Systemtic Name: 9,10-diaminocarbonyl-3,4-bis[N'-(3,5-dimethylphenyl)carbamimidoyl]perylene-1-carboxylic acid Openeye Name: 9,10-dicarbamoyl-3,4-bis[N'-(3,5-dimethylphenyl)carbamimidoyl]perylene-1-carboxylic acid CAS Name: 3,4-bis[amino-(3,5-dimethylphenyl)iminomethyl]-9,10-dicarbamoyl-1-perylenecarboxylic acid IUPAC Name: 9,10-dicarbamoyl-3,4-bis[N'-(3,5-dimethylphenyl)carbamimidoyl]perylene-1-carboxylic acid Traditional Name: 9,10-dicarbamoyl-3,4-bis[N'-(3,5-dimethylphenyl)amidino]perylene-1-carboxylic acid Formula: C41H34N6O4 MolecularWeight: 674.74646

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)N=C(C2=C3C(=CC(=C4C3=C(C=C2)C5=C6C4=CC=C(C6=C(C=C5)C(=O)N)C(=O)N)C(=O)O)C(=NC7=CC(=CC(=C7)C)C)N)N)C

Isomeric SMILES

CC1=CC(=CC(=C1)N=C(C2=C3C(=CC(=C4C3=C(C=C2)C5=C6C4=CC=C(C6=C(C=C5)C(=O)N)C(=O)N)C(=O)O)C(=NC7=CC(=CC(=C7)C)C)N)N)C

InChI

InChI=1S/C41H34N6O4/c1-18-11-19(2)14-22(13-18)46-37(42)27-8-5-25-24-6-9-28(39(44)48)35-29(40(45)49)10-7-26(32(24)35)33-31(41(50)51)17-30(34(27)36(25)33)38(43)47-23-15-20(3)12-21(4)16-23/h5-17H,1-4H3,(H2,42,46)(H2,43,47)(H2,44,48)(H2,45,49)(H,50,51)