(SP)-1-[(R)-tert-Butylphosphinoyl]-2-[(R)-1-(diphenylphosphino)ethyl]ferrocene, 97%

C28H31FeOP2+ — CID 117064574

IUPAC—
SMILESC[C@H]([C]1[CH][CH][CH][C]1[P+](=O)C(C)(C)C)P(c1ccccc1)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C23H26OP2.C5H5.Fe/c1-18(21-16-11-17-22(21)26(24)23(2,3)4)25(19-12-7-5-8-13-19)20-14-9-6-10-15-20;1-2-4-5-3-1;/h5-18H,1-4H3;1-5H;/q+1;;/t18-;;/m1../s1
InChIKeyFUTFILLJXQZUAP-JPKZNVRTSA-N
MW501.35 g/mol
LogP6.89
Rot. Bonds5

About (SP)-1-[(R)-tert-Butylphosphinoyl]-2-[(R)-1-(diphenylphosphino)ethyl]ferrocene, 97%

(SP)-1-[(R)-tert-Butylphosphinoyl]-2-[(R)-1-(diphenylphosphino)ethyl]ferrocene, 97% (PubChem CID 117064574) has the molecular formula C28H31FeOP2+ and a molecular weight of 501.35 g/mol.

Molecular Properties

Compound Name(SP)-1-[(R)-tert-Butylphosphinoyl]-2-[(R)-1-(diphenylphosphino)ethyl]ferrocene, 97%
PubChem CID117064574
Molecular FormulaC28H31FeOP2+
Molecular Weight501.35 g/mol
Exact Mass501.12
IUPAC Name—
SMILESC[C@H]([C]1[CH][CH][CH][C]1[P+](=O)C(C)(C)C)P(c1ccccc1)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C23H26OP2.C5H5.Fe/c1-18(21-16-11-17-22(21)26(24)23(2,3)4)25(19-12-7-5-8-13-19)20-14-9-6-10-15-20;1-2-4-5-3-1;/h5-18H,1-4H3;1-5H;/q+1;;/t18-;;/m1../s1
InChIKeyFUTFILLJXQZUAP-JPKZNVRTSA-N
XLogP6.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.35
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (SP)-1-[(R)-tert-Butylphosphinoyl]-2-[(R)-1-(diphenylphosphino)ethyl]ferrocene, 97% 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 (SP)-1-[(R)-tert-Butylphosphinoyl]-2-[(R)-1-(diphenylphosphino)ethyl]ferrocene, 97%?
The IUPAC name of (SP)-1-[(R)-tert-Butylphosphinoyl]-2-[(R)-1-(diphenylphosphino)ethyl]ferrocene, 97% (CID 117064574) is not available.
What is the SMILES notation for (SP)-1-[(R)-tert-Butylphosphinoyl]-2-[(R)-1-(diphenylphosphino)ethyl]ferrocene, 97%?
The canonical SMILES for (SP)-1-[(R)-tert-Butylphosphinoyl]-2-[(R)-1-(diphenylphosphino)ethyl]ferrocene, 97% is C[C@H]([C]1[CH][CH][CH][C]1[P+](=O)C(C)(C)C)P(c1ccccc1)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[Fe].
What is the InChIKey of (SP)-1-[(R)-tert-Butylphosphinoyl]-2-[(R)-1-(diphenylphosphino)ethyl]ferrocene, 97%?
The InChIKey is FUTFILLJXQZUAP-JPKZNVRTSA-N. The full InChI is InChI=1S/C23H26OP2.C5H5.Fe/c1-18(21-16-11-17-22(21)26(24)23(2,3)4)25(19-12-7-5-8-13-19)20-14-9-6-10-15-20;1-2-4-5-3-1;/h5-18H,1-4H3;1-5H;/q+1;;/t18-;;/m1../s1.
What are the key properties of (SP)-1-[(R)-tert-Butylphosphinoyl]-2-[(R)-1-(diphenylphosphino)ethyl]ferrocene, 97%?
(SP)-1-[(R)-tert-Butylphosphinoyl]-2-[(R)-1-(diphenylphosphino)ethyl]ferrocene, 97% has a molecular weight of 501.35 g/mol, XLogP of 6.89, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (SP)-1-[(R)-tert-Butylphosphinoyl]-2-[(R)-1-(diphenylphosphino)ethyl]ferrocene, 97% is sourced from PubChem (CID 117064574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).