5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-12,13-dinitro-21,22-dihydroporphyrin

Systemtic Name: 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-12,13-dinitro-21,22-dihydroporphyrin Openeye Name: 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-12,13-dinitro-21,22-dihydroporphyrin CAS Name: 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-12,13-dinitro-21,22-dihydroporphyrin IUPAC Name: 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-12,13-dinitro-21,22-dihydroporphyrin Traditional Name: 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-12,13-dinitro-21,22-dihydroporphine Formula: C76H92N6O4 MolecularWeight: 1153.58148

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=CC(=C1)C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C(=C(C(=N5)C(=C6C=CC2=N6)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)[N+](=O)[O-])[N+](=O)[O-])C8=CC(=CC(=C8)C(C)(C)C)C(C)(C)C)C9=CC(=CC(=C9)C(C)(C)C)C(C)(C)C)N3)C(C)(C)C

Isomeric SMILES

CC(C)(C)C1=CC(=CC(=C1)C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C(=C(C(=N5)C(=C6C=CC2=N6)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)[N+](=O)[O-])[N+](=O)[O-])C8=CC(=CC(=C8)C(C)(C)C)C(C)(C)C)C9=CC(=CC(=C9)C(C)(C)C)C(C)(C)C)N3)C(C)(C)C

InChI

InChI=1S/C76H92N6O4/c1-69(2,3)47-31-43(32-48(39-47)70(4,5)6)61-55-25-26-56(77-55)62(44-33-49(71(7,8)9)40-50(34-44)72(10,11)12)58-28-30-60(79-58)64(46-37-53(75(19,20)21)42-54(38-46)76(22,23)24)66-68(82(85)86)67(81(83)84)65(80-66)63(59-29-27-57(61)78-59)45-35-51(73(13,14)15)41-52(36-45)74(16,17)18/h25-42,77-78H,1-24H3