PNI
Summary
Name: | TETRA[N-METHYL-PYRIDYL] PORPHYRIN-NICKEL |
Formula: | C44 H36 N8 Ni |
Formal charge: | 0 |
Formula weight: | 735.504 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~]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 |