[4-[10,15,20-tris(4-methylphenyl)-12,22-dihydroporphyrin-5-yl]phenyl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate

Systemtic Name: [4-[10,15,20-tris(4-methylphenyl)-12,22-dihydroporphyrin-5-yl]phenyl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate Openeye Name: [4-[10,15,20-tris(p-tolyl)-12,22-dihydroporphyrin-5-yl]phenyl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate CAS Name: 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid [4-[10,15,20-tris(4-methylphenyl)-12,22-dihydroporphyrin-5-yl]phenyl] ester IUPAC Name: [4-[10,15,20-tris(4-methylphenyl)-12,22-dihydroporphyrin-5-yl]phenyl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate Traditional Name: 4-[4-[bis(2-chloroethyl)amino]phenyl]butyric acid [4-[10,15,20-tris(p-tolyl)-12,22-dihydroporphin-5-yl]phenyl] ester Formula: C61H53Cl2N5O2 MolecularWeight: 959.01182

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=NC(=C(C6=CCC2=N6)C7=CC=C(C=C7)C)C=C5)C8=CC=C(C=C8)C)C=C4)C9=CC=C(C=C9)OC(=O)CCCC1=CC=C(C=C1)N(CCCl)CCCl)N3

Isomeric SMILES

CC1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=NC(=C(C6=CCC2=N6)C7=CC=C(C=C7)C)C=C5)C8=CC=C(C=C8)C)C=C4)C9=CC=C(C=C9)OC(=O)CCCC1=CC=C(C=C1)N(CCCl)CCCl)N3

InChI

InChI=1S/C61H53Cl2N5O2/c1-39-7-15-43(16-8-39)58-49-27-29-51(64-49)59(44-17-9-40(2)10-18-44)53-31-33-55(66-53)61(56-34-32-54(67-56)60(52-30-28-50(58)65-52)45-19-11-41(3)12-20-45)46-21-25-48(26-22-46)70-57(69)6-4-5-42-13-23-47(24-14-42)68(37-35-62)38-36-63/h7-29,31-34,67H,4-6,30,35-38H2,1-3H3