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

C55H51O2P2Ru — CID 139255755

IUPAC[(3aS,6aS)-6a-methoxy-3a-phenyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-ylidene]ruthenium(1+);cyclopenta-1,3-diene;bis(triphenylphosphane)
SMILESCO[C@]12CCC[C@@]1(c1ccccc1)CC(=[Ru+])O2.c1cc[cH-]c1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.C14H16O2.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;1-15-14-9-5-8-13(14,10-11-16-14)12-6-3-2-4-7-12;1-2-4-5-3-1;/h2*1-15H;2-4,6-7H,5,8-10H2,1H3;1-5H;/q;;;-1;+1/t;;13-,14-;;/m..0../s1
InChIKeyCCQOIZPAXGWPBR-UHQXACRSSA-N
MW907.03 g/mol
LogP10.84
Rot. Bonds8

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

[(3aS,6aS)-6a-methoxy-3a-phenyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-ylidene]ruthenium(1+);cyclopenta-1,3-diene;bis(triphenylphosphane) (PubChem CID 139255755) has the molecular formula C55H51O2P2Ru and a molecular weight of 907.03 g/mol. Its IUPAC name is [(3aS,6aS)-6a-methoxy-3a-phenyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-ylidene]ruthenium(1+);cyclopenta-1,3-diene;bis(triphenylphosphane).

Molecular Properties

Compound Name[(3aS,6aS)-6a-methoxy-3a-phenyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-ylidene]ruthenium(1+);cyclopenta-1,3-diene;bis(triphenylphosphane)
PubChem CID139255755
Molecular FormulaC55H51O2P2Ru
Molecular Weight907.03 g/mol
Exact Mass907.24
IUPAC Name[(3aS,6aS)-6a-methoxy-3a-phenyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-ylidene]ruthenium(1+);cyclopenta-1,3-diene;bis(triphenylphosphane)
SMILESCO[C@]12CCC[C@@]1(c1ccccc1)CC(=[Ru+])O2.c1cc[cH-]c1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.C14H16O2.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;1-15-14-9-5-8-13(14,10-11-16-14)12-6-3-2-4-7-12;1-2-4-5-3-1;/h2*1-15H;2-4,6-7H,5,8-10H2,1H3;1-5H;/q;;;-1;+1/t;;13-,14-;;/m..0../s1
InChIKeyCCQOIZPAXGWPBR-UHQXACRSSA-N
XLogP10.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.03
LogP ≤ 510.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,6aS)-6a-methoxy-3a-phenyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-ylidene]ruthenium(1+);cyclopenta-1,3-diene;bis(triphenylphosphane)?
The IUPAC name of [(3aS,6aS)-6a-methoxy-3a-phenyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-ylidene]ruthenium(1+);cyclopenta-1,3-diene;bis(triphenylphosphane) (CID 139255755) is [(3aS,6aS)-6a-methoxy-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,6aS)-6a-methoxy-3a-phenyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-ylidene]ruthenium(1+);cyclopenta-1,3-diene;bis(triphenylphosphane)?
The canonical SMILES for [(3aS,6aS)-6a-methoxy-3a-phenyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-ylidene]ruthenium(1+);cyclopenta-1,3-diene;bis(triphenylphosphane) is CO[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,6aS)-6a-methoxy-3a-phenyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-ylidene]ruthenium(1+);cyclopenta-1,3-diene;bis(triphenylphosphane)?
The InChIKey is CCQOIZPAXGWPBR-UHQXACRSSA-N. The full InChI is InChI=1S/2C18H15P.C14H16O2.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;1-15-14-9-5-8-13(14,10-11-16-14)12-6-3-2-4-7-12;1-2-4-5-3-1;/h2*1-15H;2-4,6-7H,5,8-10H2,1H3;1-5H;/q;;;-1;+1/t;;13-,14-;;/m..0../s1.
What are the key properties of [(3aS,6aS)-6a-methoxy-3a-phenyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-ylidene]ruthenium(1+);cyclopenta-1,3-diene;bis(triphenylphosphane)?
[(3aS,6aS)-6a-methoxy-3a-phenyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-ylidene]ruthenium(1+);cyclopenta-1,3-diene;bis(triphenylphosphane) has a molecular weight of 907.03 g/mol, XLogP of 10.84, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-6a-methoxy-3a-phenyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-ylidene]ruthenium(1+);cyclopenta-1,3-diene;bis(triphenylphosphane) is sourced from PubChem (CID 139255755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).