Structural Complex
Chemical ID: PNI
IUPAC Name: TETRA[N-METHYL-PYRIDYL] PORPHYRIN-NICKEL
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: C1=CC(=C2c3ccc4[n]3[Ni@SP2]35[n]6c2ccc6C(=C2C=CNC=C2)c2ccc([n]23)C(=C2C=CNC=C2)c2ccc([n]25)C4=C2C=CNC=C2)C=CN1
InChI: InChI=1S/C40H28N8.Ni/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;/h1-24,41-44H;/q-4;+4
InChI Key: BLFLIZRWKIGQSX-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C44 H36 N8 Ni
Molecular weight: 735.504
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 0
Rotatable Bonds: 4
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~]nickel
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 10.04 c76/C(c%11n4c(/C(c1n5c(cc1)/C(=C2/C=CN(C=C2)C)c3ccc/9n3[Ni]45n6c(cc7)C\9=C8/C=CN(C=C8)C)=C%10/C=CN(C=C%10)C)cc%11)=C%12\C=CN(C=C%12)C
SMILES_CANONICAL CACTVS 3.341 CN1C=CC(C=C1)=C2c3ccc4n3[Ni]56n7c2ccc7C(=C8C=CN(C)C=C8)c9ccc(n59)C(=C%10C=CN(C)C=C%10)c%11ccc(n6%11)C4=C%12C=CN(C)C=C%12
SMILES CACTVS 3.341 CN1C=CC(C=C1)=C2c3ccc4n3[Ni]56n7c2ccc7C(=C8C=CN(C)C=C8)c9ccc(n59)C(=C%10C=CN(C)C=C%10)c%11ccc(n6%11)C4=C%12C=CN(C)C=C%12
SMILES_CANONICAL OpenEye OEToolkits 1.5.0 CN1C=CC(=C2c3ccc4n3[Ni]56n7c2ccc7C(=C8C=CN(C=C8)C)c9n5c(cc9)C(=C2C=CN(C=C2)C)c2n6c(cc2)C4=C2C=CN(C=C2)C)C=C1
SMILES OpenEye OEToolkits 1.5.0 CN1C=CC(=C2c3ccc4n3[Ni]56n7c2ccc7C(=C8C=CN(C=C8)C)c9n5c(cc9)C(=C2C=CN(C=C2)C)c2n6c(cc2)C4=C2C=CN(C=C2)C)C=C1
InChI InChI 1.03 InChI=1S/C44H36N8.Ni/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-4;+4
InChIKey InChI 1.03 KZZFAYDWICISAM-UHFFFAOYSA-N
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