2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3-oxidanyl-6-oxidanylidene-xanthen-9-yl]benzoic acid

Systemtic Name: 2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3-oxidanyl-6-oxidanylidene-xanthen-9-yl]benzoic acid Openeye Name: 2-[4,5-bis[[bis(2-pyridylmethyl)amino]methyl]-3-hydroxy-6-oxo-xanthen-9-yl]benzoic acid CAS Name: 2-[4,5-bis[[bis(2-pyridinylmethyl)amino]methyl]-3-hydroxy-6-oxo-9-xanthenyl]benzoic acid IUPAC Name: 2-[4,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid Traditional Name: 2-[4,5-bis[[bis(2-pyridylmethyl)amino]methyl]-3-hydroxy-6-keto-xanthen-9-yl]benzoic acid Formula: C46H38N6O5 MolecularWeight: 754.83112

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)C2=C3C=CC(=O)C(=C3OC4=C2C=CC(=C4CN(CC5=CC=CC=N5)CC6=CC=CC=N6)O)CN(CC7=CC=CC=N7)CC8=CC=CC=N8)C(=O)O

Isomeric SMILES

C1=CC=C(C(=C1)C2=C3C=CC(=O)C(=C3OC4=C2C=CC(=C4CN(CC5=CC=CC=N5)CC6=CC=CC=N6)O)CN(CC7=CC=CC=N7)CC8=CC=CC=N8)C(=O)O

InChI

InChI=1S/C46H38N6O5/c53-41-19-17-37-43(35-15-1-2-16-36(35)46(55)56)38-18-20-42(54)40(30-52(27-33-13-5-9-23-49-33)28-34-14-6-10-24-50-34)45(38)57-44(37)39(41)29-51(25-31-11-3-7-21-47-31)26-32-12-4-8-22-48-32/h1-24,53H,25-30H2,(H,55,56)