PCU
Summary
| Name: | CU(II)MESO(4-N-TETRAMETHYLPYRIDYL)PORPHYRIN |
| Formula: | C44 H36 Cu N8 |
| Formal charge: | null |
| Formula weight: | 740.356 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | [5,10,15,20-tetrakis(1-methylpyridin-4(1H)-ylidene)-5,10,15,20,22,24-hexahydroporphyrinato(4-)-kappa~4~N~21~,N~22~,N~23~,N~24~]copper |
| OpenEye OEToolkits | 3.1.0.0 | 7,12,17,24-tetrakis(1-methylpyridin-4-yl)-2$l^{4},22,23$l^{4},25-tetraza-1$l^{4}-cupraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaene |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | c56\C(=C1/C=CN(C=C1)C)c%11ccc%12C(=C2/C=CN(C=C2)C)/c%10ccc9C(=C3/C=CN(C=C3)C)/c8ccc7C(=C4/C=CN(C=C4)C)/c(cc5)n6[Cu](n78)(n9%10)n%11%12 |
| InChI | InChI | 1.06 | InChI=1S/C44H36N8.Cu/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31;/h5-28H,1-4H3;/q-2;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-; |
| InChIKey | InChI | 1.06 | ITKRSIMNNCKDLR-DAJBKUBHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[n]1ccc(cc1)C2=C3C=CC4=C(c5cc[n](C)cc5)C6=NC(=C(c7cc[n](C)cc7)c8ccc(n8[Cu]N34)C(=C9C=CC2=N9)c%10cc[n](C)cc%10)C=C6 |
| SMILES | CACTVS | 3.385 | C[n]1ccc(cc1)C2=C3C=CC4=C(c5cc[n](C)cc5)C6=NC(=C(c7cc[n](C)cc7)c8ccc(n8[Cu]N34)C(=C9C=CC2=N9)c%10cc[n](C)cc%10)C=C6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[N]1=CC=C(C=C1)C2=C3C=CC4=[N]3[Cu]56n7c2ccc7C(=C8[N]5=C(C=C8)C(=C9N6C(=C4C1=CC=[N](C=C1)C)C=C9)C1=CC=[N](C=C1)C)C1=CC=[N](C=C1)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | C[N]1=CC=C(C=C1)C2=C3C=CC4=[N]3[Cu]56n7c2ccc7C(=C8[N]5=C(C=C8)C(=C9N6C(=C4C1=CC=[N](C=C1)C)C=C9)C1=CC=[N](C=C1)C)C1=CC=[N](C=C1)C |
