Structural Complex
Chemical ID: PCU
IUPAC Name: CU(II)MESO(4-N-TETRAMETHYLPYRIDYL)PORPHYRIN
Formal Charge: ?
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: C1=Cc2c(-c3cc[nH+]cc3)c3ccc4c(-c5cc[nH+]cc5)c5[n]6->[Cu@SP1]7(<-[n]2c1c(-c1cc[nH+]cc1)c1ccc(c(-c2cc[nH+]cc2)c6C=C5)[n-]->71)<-[n-]34
InChI: InChI=1S/C40H24N8.Cu/c1-2-30-38(26-11-19-42-20-12-26)32-5-6-34(47-32)40(28-15-23-44-24-16-28)36-8-7-35(48-36)39(27-13-21-43-22-14-27)33-4-3-31(46-33)37(29(1)45-30)25-9-17-41-18-10-25;/h1-24H;/q-4;+2/p+4/b37-29-,37-31-,38-30-,38-32-,39-33-,39-35-,40-34-,40-36-;
InChI Key: IQVZBUJHRUZIOE-GFPSKMGBSA-R
Physiochemical Descriptor:
Formula: C44 H36 Cu N8
Molecular weight: 740.356
Hydrogen Bond Acceptor: 2
Hydrogen Bond Donor: 0
Rotatable Bonds: 8
Heavy Atoms: 53
Systematic name
Program Version Descriptor
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
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