Structural Complex
Chemical ID: 3UQ
IUPAC Name: [(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,4a,8a-eta)-naphthalene]ruthenium(1+)
Formal Charge: ?
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: c1cc[c]23->[Ru]456789%10%11([CH]%12[CH]->4=[CH]->5[CH]->6=[CH]->7%12)<-[cH]([cH]->8[cH]->92)[cH]->%10[c]->%113c1
InChI: InChI=1S/C10H8.C5H.Ru/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-4-5-3-1;/h1-8H;1H;
InChI Key: BVXGLQNBCVYPBT-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C15 H13 Ru
Molecular weight: 294.334
Hydrogen Bond Acceptor: 0
Hydrogen Bond Donor: 0
Rotatable Bonds: 1
Heavy Atoms: 16
Systematic name
Program Version Descriptor
ACDLabs 12.01 [(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,4a,8a-eta)-naphthalene]ruthenium(1+)
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 [Ru+]%11674389%10%116c%12c8c9c%10c%11%13c6%12cccc%13
InChI InChI 1.03 InChI=1S/C10H8.C5H5.Ru/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-4-5-3-1;/h1-8H;1-5H;/q;;+1
InChIKey InChI 1.03 OPZOOBQSPMUFBC-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 [Ru+]|12|3|4|5|6|7|8|9(|C%10=C|1C2C|3=C|4%10)|C%11=C|5c%12|6ccccc|7%12C|8=C|9%11
SMILES CACTVS 3.385 [Ru+]|12|3|4|5|6|7|8|9(|C%10=C|1C2C|3=C|4%10)|C%11=C|5c%12|6ccccc|7%12C|8=C|9%11
SMILES_CANONICAL OpenEye OEToolkits 1.7.6 C1=CC23=C4([Ru+]2567892%10([CH]3=[CH]5[CH]6=[CH]74)[CH]3=[CH]8C9[CH]2=[CH]%103)C=C1
SMILES OpenEye OEToolkits 1.7.6 C1=CC23=C4([Ru+]2567892%10([CH]3=[CH]5[CH]6=[CH]74)[CH]3=[CH]8C9[CH]2=[CH]%103)C=C1
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