15-[4-(bromomethyl)phenyl]-5,10,20-tris(3,5-ditert-butylphenyl)-21,22-dihydroporphyrin

Systemtic Name: 15-[4-(bromomethyl)phenyl]-5,10,20-tris(3,5-ditert-butylphenyl)-21,22-dihydroporphyrin Openeye Name: 15-[4-(bromomethyl)phenyl]-5,10,20-tris(3,5-ditert-butylphenyl)-21,22-dihydroporphyrin CAS Name: 15-[4-(bromomethyl)phenyl]-5,10,20-tris(3,5-ditert-butylphenyl)-21,22-dihydroporphyrin IUPAC Name: 15-[4-(bromomethyl)phenyl]-5,10,20-tris(3,5-ditert-butylphenyl)-21,22-dihydroporphyrin Traditional Name: 15-[4-(bromomethyl)phenyl]-5,10,20-tris(3,5-ditert-butylphenyl)-21,22-dihydroporphine Formula: C69H79BrN4 MolecularWeight: 1044.29636

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)C7=CC=C(C=C7)CBr)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=CC(=N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)CBr)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/C69H79BrN4/c1-64(2,3)46-31-43(32-47(37-46)65(4,5)6)61-54-25-23-52(71-54)60(42-21-19-41(40-70)20-22-42)53-24-26-55(72-53)62(44-33-48(66(7,8)9)38-49(34-44)67(10,11)12)57-28-30-59(74-57)63(58-29-27-56(61)73-58)45-35-50(68(13,14)15)39-51(36-45)69(16,17)18/h19-39,73-74H,40H2,1-18H3