CID 11611429

C21H16ClFeN3O+2 — CID 11611429

IUPAC—
SMILESO=C(/C(=C/[C]1[CH][CH][CH][CH]1)n1cncn1)c1ccc(Cl)cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C16H11ClN3O.C5H5.Fe/c17-14-7-5-13(6-8-14)16(21)15(20-11-18-10-19-20)9-12-3-1-2-4-12;1-2-4-5-3-1;/h1-11H;1-5H;/q;;+2/b15-9-;;
InChIKeyRYPUQJLLHBVDMO-OCVBWICTSA-N
MW417.68 g/mol
LogP4.08
Rot. Bonds4

About CID 11611429

CID 11611429 (PubChem CID 11611429) has the molecular formula C21H16ClFeN3O+2 and a molecular weight of 417.68 g/mol.

Molecular Properties

Compound NameCID 11611429
PubChem CID11611429
Molecular FormulaC21H16ClFeN3O+2
Molecular Weight417.68 g/mol
Exact Mass417.03
IUPAC Name—
SMILESO=C(/C(=C/[C]1[CH][CH][CH][CH]1)n1cncn1)c1ccc(Cl)cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C16H11ClN3O.C5H5.Fe/c17-14-7-5-13(6-8-14)16(21)15(20-11-18-10-19-20)9-12-3-1-2-4-12;1-2-4-5-3-1;/h1-11H;1-5H;/q;;+2/b15-9-;;
InChIKeyRYPUQJLLHBVDMO-OCVBWICTSA-N
XLogP4.08
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.68
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 11611429?
The IUPAC name of CID 11611429 (CID 11611429) is not available.
What is the SMILES notation for CID 11611429?
The canonical SMILES for CID 11611429 is O=C(/C(=C/[C]1[CH][CH][CH][CH]1)n1cncn1)c1ccc(Cl)cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 11611429?
The InChIKey is RYPUQJLLHBVDMO-OCVBWICTSA-N. The full InChI is InChI=1S/C16H11ClN3O.C5H5.Fe/c17-14-7-5-13(6-8-14)16(21)15(20-11-18-10-19-20)9-12-3-1-2-4-12;1-2-4-5-3-1;/h1-11H;1-5H;/q;;+2/b15-9-;;.
What are the key properties of CID 11611429?
CID 11611429 has a molecular weight of 417.68 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11611429 is sourced from PubChem (CID 11611429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).