5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-15-[4-(2-phenylethynyl)phenyl]porphyrin-23,24-diide; gold(3+); tetrafluoroborate

Systemtic Name: 5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-15-[4-(2-phenylethynyl)phenyl]porphyrin-23,24-diide; gold(3+); tetrafluoroborate Openeye Name: 5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-15-[4-(2-phenylethynyl)phenyl]porphyrin-23,24-diide; gold(3+); tetrafluoroborate CAS Name: 5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-15-[4-(2-phenylethynyl)phenyl]porphyrin-23,24-diide; gold(3+); tetrafluoroborate IUPAC Name: 5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-15-[4-(2-phenylethynyl)phenyl]porphyrin-23,24-diide; gold(3+); tetrafluoroborate Traditional Name: 5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-15-[4-(2-phenylethynyl)phenyl]porphine-23,24-diide; gold(3+); tetrafluoroborate Formula: C60H64AuBF4N4 MolecularWeight: 1124.948123

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

[B-](F)(F)(F)F.CCC1=C(C2=C(C3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C(=C5C(=C(C(=N5)C=C1[N-]2)CC)C)C6=CC(=CC(=C6)C(C)(C)C)C(C)(C)C)C)CC)CC)C)C7=CC=C(C=C7)C#CC8=CC=CC=C8)C.[Au+3]

Isomeric SMILES

[B-](F)(F)(F)F.CCC1=C(C2=C(C3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C(=C5C(=C(C(=N5)C=C1[N-]2)CC)C)C6=CC(=CC(=C6)C(C)(C)C)C(C)(C)C)C)CC)CC)C)C7=CC=C(C=C7)C#CC8=CC=CC=C8)C.[Au+3]

InChI

InChI=1S/C60H64N4.Au.BF4/c1-15-45-35(5)55-53(41-28-26-40(27-29-41)25-24-39-22-20-19-21-23-39)56-36(6)46(16-2)50(62-56)34-52-48(18-4)38(8)58(64-52)54(57-37(7)47(17-3)51(63-57)33-49(45)61-55)42-30-43(59(9,10)11)32-44(31-42)60(12,13)14;;2-1(3,4)5/h19-23,26-34H,15-18H2,1-14H3;;/q-2;+3;-1