CID 134873962

C34H52FeNO2Si+ — CID 134873962

IUPAC—
SMILESCC(C(=O)[N+]1[CH][CH][CH][C]1CO[Si](C)(C)C(C)(C)C)c1ccc(C(C)(C)C)cc1.C[C]1[C](C)[C](C)[C](C)[C]1C.[Fe]
InChIInChI=1S/C24H37NO2Si.C10H15.Fe/c1-18(19-12-14-20(15-13-19)23(2,3)4)22(26)25-16-10-11-21(25)17-27-28(8,9)24(5,6)7;1-6-7(2)9(4)10(5)8(6)3;/h10-16,18H,17H2,1-9H3;1-5H3;/q+1;;
InChIKeyLFIPTJOQBLBEJZ-UHFFFAOYSA-N
MW590.73 g/mol
LogP8.86
Rot. Bonds5

About CID 134873962

CID 134873962 (PubChem CID 134873962) has the molecular formula C34H52FeNO2Si+ and a molecular weight of 590.73 g/mol.

Molecular Properties

Compound NameCID 134873962
PubChem CID134873962
Molecular FormulaC34H52FeNO2Si+
Molecular Weight590.73 g/mol
Exact Mass590.31
IUPAC Name—
SMILESCC(C(=O)[N+]1[CH][CH][CH][C]1CO[Si](C)(C)C(C)(C)C)c1ccc(C(C)(C)C)cc1.C[C]1[C](C)[C](C)[C](C)[C]1C.[Fe]
InChIInChI=1S/C24H37NO2Si.C10H15.Fe/c1-18(19-12-14-20(15-13-19)23(2,3)4)22(26)25-16-10-11-21(25)17-27-28(8,9)24(5,6)7;1-6-7(2)9(4)10(5)8(6)3;/h10-16,18H,17H2,1-9H3;1-5H3;/q+1;;
InChIKeyLFIPTJOQBLBEJZ-UHFFFAOYSA-N
XLogP8.86
TPSA32.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.73
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 134873962?
The IUPAC name of CID 134873962 (CID 134873962) is not available.
What is the SMILES notation for CID 134873962?
The canonical SMILES for CID 134873962 is CC(C(=O)[N+]1[CH][CH][CH][C]1CO[Si](C)(C)C(C)(C)C)c1ccc(C(C)(C)C)cc1.C[C]1[C](C)[C](C)[C](C)[C]1C.[Fe].
What is the InChIKey of CID 134873962?
The InChIKey is LFIPTJOQBLBEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO2Si.C10H15.Fe/c1-18(19-12-14-20(15-13-19)23(2,3)4)22(26)25-16-10-11-21(25)17-27-28(8,9)24(5,6)7;1-6-7(2)9(4)10(5)8(6)3;/h10-16,18H,17H2,1-9H3;1-5H3;/q+1;;.
What are the key properties of CID 134873962?
CID 134873962 has a molecular weight of 590.73 g/mol, XLogP of 8.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134873962 is sourced from PubChem (CID 134873962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).