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

C71H69O2P4Ru — CID 139255761

IUPAC[(3aS,6aS)-6a-methoxy-3a-phenyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-ylidene]ruthenium(1+);cyclopenta-1,3-diene;bis(2-diphenylphosphanylethyl(diphenyl)phosphane)
SMILESCO[C@]12CCC[C@@]1(c1ccccc1)CC(=[Ru+])O2.c1cc[cH-]c1.c1ccc(P(CCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1.c1ccc(P(CCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C26H24P2.C14H16O2.C5H5.Ru/c2*1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26;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*1-20H,21-22H2;2-4,6-7H,5,8-10H2,1H3;1-5H;/q;;;-1;+1/t;;13-,14-;;/m..0../s1
InChIKeyYOJDNXGDNZDUEN-UHQXACRSSA-N
MW1179.30 g/mol
LogP14.46
Rot. Bonds16

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

[(3aS,6aS)-6a-methoxy-3a-phenyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-ylidene]ruthenium(1+);cyclopenta-1,3-diene;bis(2-diphenylphosphanylethyl(diphenyl)phosphane) (PubChem CID 139255761) has the molecular formula C71H69O2P4Ru and a molecular weight of 1179.30 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(2-diphenylphosphanylethyl(diphenyl)phosphane).

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(2-diphenylphosphanylethyl(diphenyl)phosphane)
PubChem CID139255761
Molecular FormulaC71H69O2P4Ru
Molecular Weight1179.30 g/mol
Exact Mass1179.33
IUPAC Name[(3aS,6aS)-6a-methoxy-3a-phenyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-ylidene]ruthenium(1+);cyclopenta-1,3-diene;bis(2-diphenylphosphanylethyl(diphenyl)phosphane)
SMILESCO[C@]12CCC[C@@]1(c1ccccc1)CC(=[Ru+])O2.c1cc[cH-]c1.c1ccc(P(CCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1.c1ccc(P(CCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C26H24P2.C14H16O2.C5H5.Ru/c2*1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26;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*1-20H,21-22H2;2-4,6-7H,5,8-10H2,1H3;1-5H;/q;;;-1;+1/t;;13-,14-;;/m..0../s1
InChIKeyYOJDNXGDNZDUEN-UHQXACRSSA-N
XLogP14.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001179.30
LogP ≤ 514.46
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(2-diphenylphosphanylethyl(diphenyl)phosphane)?
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(2-diphenylphosphanylethyl(diphenyl)phosphane) (CID 139255761) is [(3aS,6aS)-6a-methoxy-3a-phenyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-ylidene]ruthenium(1+);cyclopenta-1,3-diene;bis(2-diphenylphosphanylethyl(diphenyl)phosphane).
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(2-diphenylphosphanylethyl(diphenyl)phosphane)?
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(2-diphenylphosphanylethyl(diphenyl)phosphane) is CO[C@]12CCC[C@@]1(c1ccccc1)CC(=[Ru+])O2.c1cc[cH-]c1.c1ccc(P(CCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1.c1ccc(P(CCP(c2ccccc2)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(2-diphenylphosphanylethyl(diphenyl)phosphane)?
The InChIKey is YOJDNXGDNZDUEN-UHQXACRSSA-N. The full InChI is InChI=1S/2C26H24P2.C14H16O2.C5H5.Ru/c2*1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26;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*1-20H,21-22H2;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(2-diphenylphosphanylethyl(diphenyl)phosphane)?
[(3aS,6aS)-6a-methoxy-3a-phenyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-ylidene]ruthenium(1+);cyclopenta-1,3-diene;bis(2-diphenylphosphanylethyl(diphenyl)phosphane) has a molecular weight of 1179.30 g/mol, XLogP of 14.46, 16 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(2-diphenylphosphanylethyl(diphenyl)phosphane) is sourced from PubChem (CID 139255761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).