Structural Complex
Chemical ID: A1C0Q
IUPAC Name: 2-[3-[7-[cyclohexatrienyl(diphenyl)-$l^{4}-phosphanyl]heptyl-di(methyl)silyl]propyl]-5,6-dimethoxy-3-methyl-cyclohexa-2,5-diene-1,4-dione
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1C=CC(=O)C(CCC[SiH2]CCCCCCC[PH](c2ccccc2)(c2ccccc2)c2ccccc2)=C1
InChI: InChI=1S/C34H41O2PSi/c35-30-23-24-34(36)29(28-30)16-15-27-38-26-14-3-1-2-13-25-37(31-17-7-4-8-18-31,32-19-9-5-10-20-32)33-21-11-6-12-22-33/h4-12,17-24,28,37H,1-3,13-16,25-27,38H2
InChI Key: OGWSXRITEHECLM-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C39 H51 O4 P Si
Molecular weight: 642.879
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 0
Rotatable Bonds: 22
Heavy Atoms: 45
Systematic name
Program Version Descriptor
ACDLabs 14.52 2-(3-{dimethyl[7-(triphenyl-lambda~5~-phosphanyl)heptyl]silyl}propyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
OpenEye OEToolkits 3.1.0.0 2-[3-[dimethyl-[7-(triphenyl-$l^{5}-phosphanyl)heptyl]silyl]propyl]-5,6-dimethoxy-3-methyl-cyclohexa-2,5-diene-1,4-dione
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 COC1=C(OC)C(=O)C(C)=C(CCC[Si](C)(C)CCCCCCCP(c2ccccc2)(c2ccccc2)c2ccccc2)C1=O
InChI InChI 1.06 InChI=1S/C39H51O4PSi/c1-31-35(37(41)39(43-3)38(42-2)36(31)40)27-20-30-45(4,5)29-19-8-6-7-18-28-44(32-21-12-9-13-22-32,33-23-14-10-15-24-33)34-25-16-11-17-26-34/h9-17,21-26,44H,6-8,18-20,27-30H2,1-5H3
InChIKey InChI 1.06 PAWHZXGINOHSOM-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 COC1=C(OC)C(=O)C(=C(C)C1=O)CCC[Si](C)(C)CCCCCCC[PH](c2ccccc2)(c3ccccc3)c4ccccc4
SMILES CACTVS 3.385 COC1=C(OC)C(=O)C(=C(C)C1=O)CCC[Si](C)(C)CCCCCCC[PH](c2ccccc2)(c3ccccc3)c4ccccc4
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CC1=C(C(=O)C(=C(C1=O)OC)OC)CCC[Si](C)(C)CCCCCCCP(c2ccccc2)(c3ccccc3)c4ccccc4
SMILES OpenEye OEToolkits 3.1.0.0 CC1=C(C(=O)C(=C(C1=O)OC)OC)CCC[Si](C)(C)CCCCCCCP(c2ccccc2)(c3ccccc3)c4ccccc4
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