CID 134894210

C36H45FeO2PSi2 — CID 134894210

IUPAC—
SMILESC=C(C[Si](C)(C)C)C(OC(=O)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)C(=C)C[Si](C)(C)C.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C31H40O2PSi2.C5H5.Fe/c1-24(22-35(3,4)5)30(25(2)23-36(6,7)8)33-31(32)28-20-15-21-29(28)34(26-16-11-9-12-17-26)27-18-13-10-14-19-27;1-2-4-5-3-1;/h9-21,30H,1-2,22-23H2,3-8H3;1-5H;
InChIKeyKPMLKJADKAWTHT-UHFFFAOYSA-N
MW652.75 g/mol
LogP8.57
Rot. Bonds11

About CID 134894210

CID 134894210 (PubChem CID 134894210) has the molecular formula C36H45FeO2PSi2 and a molecular weight of 652.75 g/mol.

Molecular Properties

Compound NameCID 134894210
PubChem CID134894210
Molecular FormulaC36H45FeO2PSi2
Molecular Weight652.75 g/mol
Exact Mass652.20
IUPAC Name—
SMILESC=C(C[Si](C)(C)C)C(OC(=O)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)C(=C)C[Si](C)(C)C.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C31H40O2PSi2.C5H5.Fe/c1-24(22-35(3,4)5)30(25(2)23-36(6,7)8)33-31(32)28-20-15-21-29(28)34(26-16-11-9-12-17-26)27-18-13-10-14-19-27;1-2-4-5-3-1;/h9-21,30H,1-2,22-23H2,3-8H3;1-5H;
InChIKeyKPMLKJADKAWTHT-UHFFFAOYSA-N
XLogP8.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.75
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134894210?
The IUPAC name of CID 134894210 (CID 134894210) is not available.
What is the SMILES notation for CID 134894210?
The canonical SMILES for CID 134894210 is C=C(C[Si](C)(C)C)C(OC(=O)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)C(=C)C[Si](C)(C)C.[CH]1[CH][CH][CH][CH]1.[Fe].
What is the InChIKey of CID 134894210?
The InChIKey is KPMLKJADKAWTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O2PSi2.C5H5.Fe/c1-24(22-35(3,4)5)30(25(2)23-36(6,7)8)33-31(32)28-20-15-21-29(28)34(26-16-11-9-12-17-26)27-18-13-10-14-19-27;1-2-4-5-3-1;/h9-21,30H,1-2,22-23H2,3-8H3;1-5H;.
What are the key properties of CID 134894210?
CID 134894210 has a molecular weight of 652.75 g/mol, XLogP of 8.57, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134894210 is sourced from PubChem (CID 134894210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).