Walphos SL-W005-1

C52H44F12FeO2P2 — CID 146159008

IUPAC—
SMILESCOc1c(C)cc(P(c2cc(C)c(OC)c(C)c2)c2ccccc2[C]2[CH][CH][CH][C]2C(C)P(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C47H39F12O2P2.C5H5.Fe/c1-25-15-34(16-26(2)42(25)60-6)63(35-17-27(3)43(61-7)28(4)18-35)41-14-9-8-11-40(41)39-13-10-12-38(39)29(5)62(36-21-30(44(48,49)50)19-31(22-36)45(51,52)53)37-23-32(46(54,55)56)20-33(24-37)47(57,58)59;1-2-4-5-3-1;/h8-24,29H,1-7H3;1-5H;
InChIKeyLYSMTOMQQHQCKG-UHFFFAOYSA-N
MW1046.69 g/mol
LogP13.43
Rot. Bonds10

About Walphos SL-W005-1

Walphos SL-W005-1 (PubChem CID 146159008) has the molecular formula C52H44F12FeO2P2 and a molecular weight of 1046.69 g/mol.

Molecular Properties

Compound NameWalphos SL-W005-1
PubChem CID146159008
Molecular FormulaC52H44F12FeO2P2
Molecular Weight1046.69 g/mol
Exact Mass1046.20
IUPAC Name—
SMILESCOc1c(C)cc(P(c2cc(C)c(OC)c(C)c2)c2ccccc2[C]2[CH][CH][CH][C]2C(C)P(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C47H39F12O2P2.C5H5.Fe/c1-25-15-34(16-26(2)42(25)60-6)63(35-17-27(3)43(61-7)28(4)18-35)41-14-9-8-11-40(41)39-13-10-12-38(39)29(5)62(36-21-30(44(48,49)50)19-31(22-36)45(51,52)53)37-23-32(46(54,55)56)20-33(24-37)47(57,58)59;1-2-4-5-3-1;/h8-24,29H,1-7H3;1-5H;
InChIKeyLYSMTOMQQHQCKG-UHFFFAOYSA-N
XLogP13.43
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001046.69
LogP ≤ 513.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Walphos SL-W005-1?
The IUPAC name of Walphos SL-W005-1 (CID 146159008) is not available.
What is the SMILES notation for Walphos SL-W005-1?
The canonical SMILES for Walphos SL-W005-1 is COc1c(C)cc(P(c2cc(C)c(OC)c(C)c2)c2ccccc2[C]2[CH][CH][CH][C]2C(C)P(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C.[CH]1[CH][CH][CH][CH]1.[Fe].
What is the InChIKey of Walphos SL-W005-1?
The InChIKey is LYSMTOMQQHQCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H39F12O2P2.C5H5.Fe/c1-25-15-34(16-26(2)42(25)60-6)63(35-17-27(3)43(61-7)28(4)18-35)41-14-9-8-11-40(41)39-13-10-12-38(39)29(5)62(36-21-30(44(48,49)50)19-31(22-36)45(51,52)53)37-23-32(46(54,55)56)20-33(24-37)47(57,58)59;1-2-4-5-3-1;/h8-24,29H,1-7H3;1-5H;.
What are the key properties of Walphos SL-W005-1?
Walphos SL-W005-1 has a molecular weight of 1046.69 g/mol, XLogP of 13.43, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for Walphos SL-W005-1 is sourced from PubChem (CID 146159008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).