5,10,20-tris(3,5-ditert-butylphenyl)-15-iodanyl-21,22-dihydroporphyrin

Systemtic Name: 5,10,20-tris(3,5-ditert-butylphenyl)-15-iodanyl-21,22-dihydroporphyrin Openeye Name: 5,10,20-tris(3,5-ditert-butylphenyl)-15-iodo-21,22-dihydroporphyrin CAS Name: 5,10,20-tris(3,5-ditert-butylphenyl)-15-iodo-21,22-dihydroporphyrin IUPAC Name: 5,10,20-tris(3,5-ditert-butylphenyl)-15-iodo-21,22-dihydroporphyrin Traditional Name: 5,10,20-tris(3,5-ditert-butylphenyl)-15-iodo-21,22-dihydroporphine Formula: C62H73IN4 MolecularWeight: 1001.17429

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=CC(=N5)C(=C6C=CC2=N6)I)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)C8=CC(=CC(=C8)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=CC(=N5)C(=C6C=CC2=N6)I)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)C8=CC(=CC(=C8)C(C)(C)C)C(C)(C)C)N3)C(C)(C)C

InChI

InChI=1S/C62H73IN4/c1-57(2,3)39-27-36(28-40(33-39)58(4,5)6)53-45-19-21-47(64-45)54(37-29-41(59(7,8)9)34-42(30-37)60(10,11)12)49-23-25-51(66-49)56(63)52-26-24-50(67-52)55(48-22-20-46(53)65-48)38-31-43(61(13,14)15)35-44(32-38)62(16,17)18/h19-35,64-65H,1-18H3