CID 11992074

C26H21FeNOS+2 — CID 11992074

IUPAC—
SMILESCN1c2ccccc2Sc2cc(/C=C/C(=O)[C]3[CH][CH][CH][CH]3)ccc21.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C21H16NOS.C5H5.Fe/c1-22-17-8-4-5-9-20(17)24-21-14-15(10-12-18(21)22)11-13-19(23)16-6-2-3-7-16;1-2-4-5-3-1;/h2-14H,1H3;1-5H;/q;;+2/b13-11+;;
InChIKeyVVLHNSIERSJVED-UAIOKUCGSA-N
MW451.37 g/mol
LogP5.93
Rot. Bonds3

About CID 11992074

CID 11992074 (PubChem CID 11992074) has the molecular formula C26H21FeNOS+2 and a molecular weight of 451.37 g/mol.

Molecular Properties

Compound NameCID 11992074
PubChem CID11992074
Molecular FormulaC26H21FeNOS+2
Molecular Weight451.37 g/mol
Exact Mass451.07
IUPAC Name—
SMILESCN1c2ccccc2Sc2cc(/C=C/C(=O)[C]3[CH][CH][CH][CH]3)ccc21.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C21H16NOS.C5H5.Fe/c1-22-17-8-4-5-9-20(17)24-21-14-15(10-12-18(21)22)11-13-19(23)16-6-2-3-7-16;1-2-4-5-3-1;/h2-14H,1H3;1-5H;/q;;+2/b13-11+;;
InChIKeyVVLHNSIERSJVED-UAIOKUCGSA-N
XLogP5.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.37
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 11992074?
The IUPAC name of CID 11992074 (CID 11992074) is not available.
What is the SMILES notation for CID 11992074?
The canonical SMILES for CID 11992074 is CN1c2ccccc2Sc2cc(/C=C/C(=O)[C]3[CH][CH][CH][CH]3)ccc21.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 11992074?
The InChIKey is VVLHNSIERSJVED-UAIOKUCGSA-N. The full InChI is InChI=1S/C21H16NOS.C5H5.Fe/c1-22-17-8-4-5-9-20(17)24-21-14-15(10-12-18(21)22)11-13-19(23)16-6-2-3-7-16;1-2-4-5-3-1;/h2-14H,1H3;1-5H;/q;;+2/b13-11+;;.
What are the key properties of CID 11992074?
CID 11992074 has a molecular weight of 451.37 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11992074 is sourced from PubChem (CID 11992074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).