1,2-bis(1-propyl-4-bicyclo[2.2.2]octanyl)perylene-3,9-dicarboxylic acid

Systemtic Name: 1,2-bis(1-propyl-4-bicyclo[2.2.2]octanyl)perylene-3,9-dicarboxylic acid Openeye Name: 1,2-bis(1-propyl-4-bicyclo[2.2.2]octanyl)perylene-3,9-dicarboxylic acid CAS Name: 1,2-bis(1-propyl-4-bicyclo[2.2.2]octanyl)perylene-3,9-dicarboxylic acid IUPAC Name: 1,2-bis(1-propyl-4-bicyclo[2.2.2]octanyl)perylene-3,9-dicarboxylic acid Traditional Name: 1,2-bis(1-propyl-4-bicyclo[2.2.2]octanyl)perylene-3,9-dicarboxylic acid Formula: C44H48O4 MolecularWeight: 640.84952

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCC12CCC(CC1)(CC2)C3=C4C5=C6C(=CC=C5)C(=CC=C6C7=C4C(=CC=C7)C(=C3C89CCC(CC8)(CC9)CCC)C(=O)O)C(=O)O

Isomeric SMILES

CCCC12CCC(CC1)(CC2)C3=C4C5=C6C(=CC=C5)C(=CC=C6C7=C4C(=CC=C7)C(=C3C89CCC(CC8)(CC9)CCC)C(=O)O)C(=O)O

InChI

InChI=1S/C44H48O4/c1-3-13-41-15-21-43(22-16-41,23-17-41)37-35-31-9-6-8-28-30(39(45)46)12-11-29(33(28)31)27-7-5-10-32(34(27)35)36(40(47)48)38(37)44-24-18-42(14-4-2,19-25-44)20-26-44/h5-12H,3-4,13-26H2,1-2H3,(H,45,46)(H,47,48)