5,15-bis(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-porphyrin-21,22-diide; gold(3+); tetrafluoroborate

Systemtic Name: 5,15-bis(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-porphyrin-21,22-diide; gold(3+); tetrafluoroborate Openeye Name: 5,15-bis(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-porphyrin-21,22-diide; gold(3+); tetrafluoroborate CAS Name: 5,15-bis(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-3,7,13,17-tetramethylporphyrin-21,22-diide; gold(3+); tetrafluoroborate IUPAC Name: 5,15-bis(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-3,7,13,17-tetramethylporphyrin-21,22-diide; gold(3+); tetrafluoroborate Traditional Name: 5,15-bis(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-porphine-21,22-diide; gold(3+); tetrafluoroborate Formula: C60H76AuBF4N4 MolecularWeight: 1137.043403

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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(=CC(=C7)C(C)(C)C)C(C)(C)C)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(=CC(=C7)C(C)(C)C)C(C)(C)C)C.[Au+3]

InChI

InChI=1S/C60H76N4.Au.BF4/c1-21-43-33(5)53-51(37-25-39(57(9,10)11)29-40(26-37)58(12,13)14)54-35(7)45(23-3)49(63-54)32-50-46(24-4)36(8)56(64-50)52(55-34(6)44(22-2)48(62-55)31-47(43)61-53)38-27-41(59(15,16)17)30-42(28-38)60(18,19)20;;2-1(3,4)5/h25-32H,21-24H2,1-20H3;;/q-2;+3;-1