CID 134873966

C36H48FeNO3Si+ — CID 134873966

IUPAC—
SMILESCC(C(=O)[N+]1[CH][CH][CH][C]1CO[Si](C)(C)C(C)(C)C)c1cccc(Oc2ccccc2)c1.C[C]1[C](C)[C](C)[C](C)[C]1C.[Fe]
InChIInChI=1S/C26H33NO3Si.C10H15.Fe/c1-20(21-12-10-16-24(18-21)30-23-14-8-7-9-15-23)25(28)27-17-11-13-22(27)19-29-31(5,6)26(2,3)4;1-6-7(2)9(4)10(5)8(6)3;/h7-18,20H,19H2,1-6H3;1-5H3;/q+1;;
InChIKeyNAMVFKWMVPYTDJ-UHFFFAOYSA-N
MW626.72 g/mol
LogP9.36
Rot. Bonds7

About CID 134873966

CID 134873966 (PubChem CID 134873966) has the molecular formula C36H48FeNO3Si+ and a molecular weight of 626.72 g/mol.

Molecular Properties

Compound NameCID 134873966
PubChem CID134873966
Molecular FormulaC36H48FeNO3Si+
Molecular Weight626.72 g/mol
Exact Mass626.27
IUPAC Name—
SMILESCC(C(=O)[N+]1[CH][CH][CH][C]1CO[Si](C)(C)C(C)(C)C)c1cccc(Oc2ccccc2)c1.C[C]1[C](C)[C](C)[C](C)[C]1C.[Fe]
InChIInChI=1S/C26H33NO3Si.C10H15.Fe/c1-20(21-12-10-16-24(18-21)30-23-14-8-7-9-15-23)25(28)27-17-11-13-22(27)19-29-31(5,6)26(2,3)4;1-6-7(2)9(4)10(5)8(6)3;/h7-18,20H,19H2,1-6H3;1-5H3;/q+1;;
InChIKeyNAMVFKWMVPYTDJ-UHFFFAOYSA-N
XLogP9.36
TPSA41.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.72
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 134873966?
The IUPAC name of CID 134873966 (CID 134873966) is not available.
What is the SMILES notation for CID 134873966?
The canonical SMILES for CID 134873966 is CC(C(=O)[N+]1[CH][CH][CH][C]1CO[Si](C)(C)C(C)(C)C)c1cccc(Oc2ccccc2)c1.C[C]1[C](C)[C](C)[C](C)[C]1C.[Fe].
What is the InChIKey of CID 134873966?
The InChIKey is NAMVFKWMVPYTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO3Si.C10H15.Fe/c1-20(21-12-10-16-24(18-21)30-23-14-8-7-9-15-23)25(28)27-17-11-13-22(27)19-29-31(5,6)26(2,3)4;1-6-7(2)9(4)10(5)8(6)3;/h7-18,20H,19H2,1-6H3;1-5H3;/q+1;;.
What are the key properties of CID 134873966?
CID 134873966 has a molecular weight of 626.72 g/mol, XLogP of 9.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134873966 is sourced from PubChem (CID 134873966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).