CID 134932181

C48H52FeO4P2 — CID 134932181

IUPAC—
SMILESCC1(C)O[C@@H](C[C]2[CH][CH][CH][CH]2)[C@H](CP(c2ccccc2)c2ccccc2)O1.CC1(C)O[C@@H](C[C]2[CH][CH][CH][CH]2)[C@H](CP(c2ccccc2)c2ccccc2)O1.[Fe]
InChIInChI=1S/2C24H26O2P.Fe/c2*1-24(2)25-22(17-19-11-9-10-12-19)23(26-24)18-27(20-13-5-3-6-14-20)21-15-7-4-8-16-21;/h2*3-16,22-23H,17-18H2,1-2H3;/t2*22-,23-;/m00./s1
InChIKeyGQNBYMXVMNOLAZ-FKIONSPYSA-N
MW810.73 g/mol
LogP8.87
Rot. Bonds12

About CID 134932181

CID 134932181 (PubChem CID 134932181) has the molecular formula C48H52FeO4P2 and a molecular weight of 810.73 g/mol.

Molecular Properties

Compound NameCID 134932181
PubChem CID134932181
Molecular FormulaC48H52FeO4P2
Molecular Weight810.73 g/mol
Exact Mass810.27
IUPAC Name—
SMILESCC1(C)O[C@@H](C[C]2[CH][CH][CH][CH]2)[C@H](CP(c2ccccc2)c2ccccc2)O1.CC1(C)O[C@@H](C[C]2[CH][CH][CH][CH]2)[C@H](CP(c2ccccc2)c2ccccc2)O1.[Fe]
InChIInChI=1S/2C24H26O2P.Fe/c2*1-24(2)25-22(17-19-11-9-10-12-19)23(26-24)18-27(20-13-5-3-6-14-20)21-15-7-4-8-16-21;/h2*3-16,22-23H,17-18H2,1-2H3;/t2*22-,23-;/m00./s1
InChIKeyGQNBYMXVMNOLAZ-FKIONSPYSA-N
XLogP8.87
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.73
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 CID 134932181?
The IUPAC name of CID 134932181 (CID 134932181) is not available.
What is the SMILES notation for CID 134932181?
The canonical SMILES for CID 134932181 is CC1(C)O[C@@H](C[C]2[CH][CH][CH][CH]2)[C@H](CP(c2ccccc2)c2ccccc2)O1.CC1(C)O[C@@H](C[C]2[CH][CH][CH][CH]2)[C@H](CP(c2ccccc2)c2ccccc2)O1.[Fe].
What is the InChIKey of CID 134932181?
The InChIKey is GQNBYMXVMNOLAZ-FKIONSPYSA-N. The full InChI is InChI=1S/2C24H26O2P.Fe/c2*1-24(2)25-22(17-19-11-9-10-12-19)23(26-24)18-27(20-13-5-3-6-14-20)21-15-7-4-8-16-21;/h2*3-16,22-23H,17-18H2,1-2H3;/t2*22-,23-;/m00./s1.
What are the key properties of CID 134932181?
CID 134932181 has a molecular weight of 810.73 g/mol, XLogP of 8.87, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134932181 is sourced from PubChem (CID 134932181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).