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

C70H66FOP4Ru — CID 139255757

IUPAC[(3aS,6aR)-6a-fluoro-3a-phenyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-ylidene]ruthenium(1+);cyclopenta-1,3-diene;bis(2-diphenylphosphanylethyl(diphenyl)phosphane)
SMILESF[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.C13H13FO.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;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*1-20H,21-22H2;1-3,5-6H,4,7-9H2;1-5H;/q;;;-1;+1/t;;12-,13-;;/m..0../s1
InChIKeyMFCXECSNBVDKLL-XAZVAMAFSA-N
MW1167.26 g/mol
LogP14.78
Rot. Bonds15

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

[(3aS,6aR)-6a-fluoro-3a-phenyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-ylidene]ruthenium(1+);cyclopenta-1,3-diene;bis(2-diphenylphosphanylethyl(diphenyl)phosphane) (PubChem CID 139255757) has the molecular formula C70H66FOP4Ru and a molecular weight of 1167.26 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(2-diphenylphosphanylethyl(diphenyl)phosphane).

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(2-diphenylphosphanylethyl(diphenyl)phosphane)
PubChem CID139255757
Molecular FormulaC70H66FOP4Ru
Molecular Weight1167.26 g/mol
Exact Mass1167.31
IUPAC Name[(3aS,6aR)-6a-fluoro-3a-phenyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-ylidene]ruthenium(1+);cyclopenta-1,3-diene;bis(2-diphenylphosphanylethyl(diphenyl)phosphane)
SMILESF[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.C13H13FO.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;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*1-20H,21-22H2;1-3,5-6H,4,7-9H2;1-5H;/q;;;-1;+1/t;;12-,13-;;/m..0../s1
InChIKeyMFCXECSNBVDKLL-XAZVAMAFSA-N
XLogP14.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001167.26
LogP ≤ 514.78
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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(2-diphenylphosphanylethyl(diphenyl)phosphane)?
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(2-diphenylphosphanylethyl(diphenyl)phosphane) (CID 139255757) is [(3aS,6aR)-6a-fluoro-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,6aR)-6a-fluoro-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,6aR)-6a-fluoro-3a-phenyl-3,4,5,6-tetrahydrocyclopenta[b]furan-2-ylidene]ruthenium(1+);cyclopenta-1,3-diene;bis(2-diphenylphosphanylethyl(diphenyl)phosphane) is F[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,6aR)-6a-fluoro-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 MFCXECSNBVDKLL-XAZVAMAFSA-N. The full InChI is InChI=1S/2C26H24P2.C13H13FO.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;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*1-20H,21-22H2;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(2-diphenylphosphanylethyl(diphenyl)phosphane)?
[(3aS,6aR)-6a-fluoro-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 1167.26 g/mol, XLogP of 14.78, 15 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(2-diphenylphosphanylethyl(diphenyl)phosphane) is sourced from PubChem (CID 139255757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).