CID 134991860

C31H36FeNOPSi — CID 134991860

IUPAC—
SMILESCC(C)[C@H]1COC([C]2[CH][CH][CH][C]2[Si](C)(C)C)=N1.[CH]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[Fe]
InChIInChI=1S/C17H14P.C14H22NOSi.Fe/c1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;1-10(2)12-9-16-14(15-12)11-7-6-8-13(11)17(3,4)5;/h1-14H;6-8,10,12H,9H2,1-5H3;/t;12-;/m.1./s1
InChIKeyAQOIJHLYOZFBGZ-BMAGOJBZSA-N
MW553.54 g/mol
LogP6.57
Rot. Bonds6

About CID 134991860

CID 134991860 (PubChem CID 134991860) has the molecular formula C31H36FeNOPSi and a molecular weight of 553.54 g/mol.

Molecular Properties

Compound NameCID 134991860
PubChem CID134991860
Molecular FormulaC31H36FeNOPSi
Molecular Weight553.54 g/mol
Exact Mass553.17
IUPAC Name—
SMILESCC(C)[C@H]1COC([C]2[CH][CH][CH][C]2[Si](C)(C)C)=N1.[CH]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[Fe]
InChIInChI=1S/C17H14P.C14H22NOSi.Fe/c1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;1-10(2)12-9-16-14(15-12)11-7-6-8-13(11)17(3,4)5;/h1-14H;6-8,10,12H,9H2,1-5H3;/t;12-;/m.1./s1
InChIKeyAQOIJHLYOZFBGZ-BMAGOJBZSA-N
XLogP6.57
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.54
LogP ≤ 56.57
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 CID 134991860?
The IUPAC name of CID 134991860 (CID 134991860) is not available.
What is the SMILES notation for CID 134991860?
The canonical SMILES for CID 134991860 is CC(C)[C@H]1COC([C]2[CH][CH][CH][C]2[Si](C)(C)C)=N1.[CH]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[Fe].
What is the InChIKey of CID 134991860?
The InChIKey is AQOIJHLYOZFBGZ-BMAGOJBZSA-N. The full InChI is InChI=1S/C17H14P.C14H22NOSi.Fe/c1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;1-10(2)12-9-16-14(15-12)11-7-6-8-13(11)17(3,4)5;/h1-14H;6-8,10,12H,9H2,1-5H3;/t;12-;/m.1./s1.
What are the key properties of CID 134991860?
CID 134991860 has a molecular weight of 553.54 g/mol, XLogP of 6.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134991860 is sourced from PubChem (CID 134991860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).