Structural Complex
Chemical ID: 5L1
IUPAC Name: 11,13-bis(fluoranyl)-8,8-bis(1-methyl-3-pyridin-2-yl-imidazol-2-yl)-7$l^{4}-aza-8$l^{4}-platinatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaene
Formal Charge: ?
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: C1=CN(c2ccccn2)[C-2](->[Pt@SP2]2(<-[C-2]3NC=CN3c3ccccn3)<-[c-]3ccccc3-c3cccc[n]->23)N1
InChI: ?
InChI Key: ?
Physiochemical Descriptor:
Formula: C29 H24 F2 N7 Pt
Molecular weight: 703.623
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 0
Rotatable Bonds: 5
Heavy Atoms: 39
Systematic name
Program Version Descriptor
ACDLabs 14.52 (T-4)-[3,5-difluoro-2-(pyridin-2-yl-kappaN)phenyl-kappaC~1~]bis[(2S)-1-methyl-3-(pyridin-2-yl)-2,3-dihydro-1H-imidazol-2-yl]platinum
OpenEye OEToolkits 3.1.0.0 11,13-bis(fluoranyl)-8,8-bis(1-methyl-3-pyridin-2-yl-imidazol-2-yl)-7$l^{4}-aza-8$l^{4}-platinatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaene
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 CN1C=CN(c2ccccn2)C1[Pt]1(c2cc(F)cc(F)c2c2ccccn21)C1N(C=CN1C)c1ccccn1
InChI InChI 1.06 InChI=1S/C11H6F2N.2C9H10N3.Pt/c12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;2*1-11-6-7-12(8-11)9-4-2-3-5-10-9;/h1-4,6-7H;2*2-8H,1H3;
InChIKey InChI 1.06 FDPPYBJHBKBISN-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 CN1CN(C=C1)c2ccccn2.CN3CN(C=C3)c4ccccn4.Fc5cc(F)c(c([Pt])c5)c6ccccn6
SMILES CACTVS 3.385 CN1CN(C=C1)c2ccccn2.CN3CN(C=C3)c4ccccn4.Fc5cc(F)c(c([Pt])c5)c6ccccn6
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CN1C=CN([C]1[Pt]2(c3cc(cc(c3C4=[N]2C=CC=C4)F)F)[C]5N(C=CN5c6ccccn6)C)c7ccccn7
SMILES OpenEye OEToolkits 3.1.0.0 CN1C=CN([C]1[Pt]2(c3cc(cc(c3C4=[N]2C=CC=C4)F)F)[C]5N(C=CN5c6ccccn6)C)c7ccccn7
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