[(3aS,6aR)-6a-fluoro-3a-phenyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-ylidene]ruthenium(1+);cyclopenta-1,3-diene;bis(triphenylphosphane)

C54H48FOP2Ru — CID 139255759

IUPAC[(3aS,6aR)-6a-fluoro-3a-phenyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-ylidene]ruthenium(1+);cyclopenta-1,3-diene;bis(triphenylphosphane)
SMILESF[C@]12CCC[C@@]1(c1ccccc1)CC(=[Ru+])O2.c1cc[cH-]c1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.C13H13FO.C5H5.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13-8-4-7-12(13,9-10-15-13)11-5-2-1-3-6-11;1-2-4-5-3-1;/h2*1-15H;1-3,5-6H,4,7-9H2;1-5H;/q;;;-1;+1/t;;12-,13-;;/m..0../s1
InChIKeyVNGXKZKNQFDGMY-XAZVAMAFSA-N
MW894.99 g/mol
LogP11.17
Rot. Bonds7

About [(3aS,6aR)-6a-fluoro-3a-phenyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-ylidene]ruthenium(1+);cyclopenta-1,3-diene;bis(triphenylphosphane)

[(3aS,6aR)-6a-fluoro-3a-phenyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-ylidene]ruthenium(1+);cyclopenta-1,3-diene;bis(triphenylphosphane) (PubChem CID 139255759) has the molecular formula C54H48FOP2Ru and a molecular weight of 894.99 g/mol. Its IUPAC name is [(3aS,6aR)-6a-fluoro-3a-phenyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-ylidene]ruthenium(1+);cyclopenta-1,3-diene;bis(triphenylphosphane).

Molecular Properties

Compound Name[(3aS,6aR)-6a-fluoro-3a-phenyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-ylidene]ruthenium(1+);cyclopenta-1,3-diene;bis(triphenylphosphane)
PubChem CID139255759
Molecular FormulaC54H48FOP2Ru
Molecular Weight894.99 g/mol
Exact Mass895.22
IUPAC Name[(3aS,6aR)-6a-fluoro-3a-phenyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-ylidene]ruthenium(1+);cyclopenta-1,3-diene;bis(triphenylphosphane)
SMILESF[C@]12CCC[C@@]1(c1ccccc1)CC(=[Ru+])O2.c1cc[cH-]c1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.C13H13FO.C5H5.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13-8-4-7-12(13,9-10-15-13)11-5-2-1-3-6-11;1-2-4-5-3-1;/h2*1-15H;1-3,5-6H,4,7-9H2;1-5H;/q;;;-1;+1/t;;12-,13-;;/m..0../s1
InChIKeyVNGXKZKNQFDGMY-XAZVAMAFSA-N
XLogP11.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.99
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-6a-fluoro-3a-phenyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-ylidene]ruthenium(1+);cyclopenta-1,3-diene;bis(triphenylphosphane)?
The IUPAC name of [(3aS,6aR)-6a-fluoro-3a-phenyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-ylidene]ruthenium(1+);cyclopenta-1,3-diene;bis(triphenylphosphane) (CID 139255759) is [(3aS,6aR)-6a-fluoro-3a-phenyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-ylidene]ruthenium(1+);cyclopenta-1,3-diene;bis(triphenylphosphane).
What is the SMILES notation for [(3aS,6aR)-6a-fluoro-3a-phenyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-ylidene]ruthenium(1+);cyclopenta-1,3-diene;bis(triphenylphosphane)?
The canonical SMILES for [(3aS,6aR)-6a-fluoro-3a-phenyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-ylidene]ruthenium(1+);cyclopenta-1,3-diene;bis(triphenylphosphane) is F[C@]12CCC[C@@]1(c1ccccc1)CC(=[Ru+])O2.c1cc[cH-]c1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [(3aS,6aR)-6a-fluoro-3a-phenyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-ylidene]ruthenium(1+);cyclopenta-1,3-diene;bis(triphenylphosphane)?
The InChIKey is VNGXKZKNQFDGMY-XAZVAMAFSA-N. The full InChI is InChI=1S/2C18H15P.C13H13FO.C5H5.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13-8-4-7-12(13,9-10-15-13)11-5-2-1-3-6-11;1-2-4-5-3-1;/h2*1-15H;1-3,5-6H,4,7-9H2;1-5H;/q;;;-1;+1/t;;12-,13-;;/m..0../s1.
What are the key properties of [(3aS,6aR)-6a-fluoro-3a-phenyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-ylidene]ruthenium(1+);cyclopenta-1,3-diene;bis(triphenylphosphane)?
[(3aS,6aR)-6a-fluoro-3a-phenyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-ylidene]ruthenium(1+);cyclopenta-1,3-diene;bis(triphenylphosphane) has a molecular weight of 894.99 g/mol, XLogP of 11.17, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-6a-fluoro-3a-phenyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-ylidene]ruthenium(1+);cyclopenta-1,3-diene;bis(triphenylphosphane) is sourced from PubChem (CID 139255759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).