9,10-diaminocarbonyl-3,4-bis(N'-phenylcarbamimidoyl)perylene-1-carboxylic acid

Systemtic Name: 9,10-diaminocarbonyl-3,4-bis(N'-phenylcarbamimidoyl)perylene-1-carboxylic acid Openeye Name: 9,10-dicarbamoyl-3,4-bis(N'-phenylcarbamimidoyl)perylene-1-carboxylic acid CAS Name: 3,4-bis[amino(phenylimino)methyl]-9,10-dicarbamoyl-1-perylenecarboxylic acid IUPAC Name: 9,10-dicarbamoyl-3,4-bis(N'-phenylcarbamimidoyl)perylene-1-carboxylic acid Traditional Name: 9,10-dicarbamoyl-3,4-bis(N'-phenylamidino)perylene-1-carboxylic acid Formula: C37H26N6O4 MolecularWeight: 618.64014

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=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)N)N

Isomeric SMILES

C1=CC=C(C=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)N)N

InChI

InChI=1S/C37H26N6O4/c38-33(42-18-7-3-1-4-8-18)23-14-11-21-20-12-15-24(35(40)44)31-25(36(41)45)16-13-22(28(20)31)29-27(37(46)47)17-26(30(23)32(21)29)34(39)43-19-9-5-2-6-10-19/h1-17H,(H2,38,42)(H2,39,43)(H2,40,44)(H2,41,45)(H,46,47)