CID 11990884

C27H23FeN3S+2 — CID 11990884

IUPAC—
SMILESCN1c2ccccc2Sc2cc(-c3cc([C]4[CH][CH][CH][CH]4)nn3C)ccc21.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C22H18N3S.C5H5.Fe/c1-24-18-9-5-6-10-21(18)26-22-13-16(11-12-19(22)24)20-14-17(23-25(20)2)15-7-3-4-8-15;1-2-4-5-3-1;/h3-14H,1-2H3;1-5H;/q;;+2
InChIKeyUSHVTDSDHGKPPU-UHFFFAOYSA-N
MW477.41 g/mol
LogP6.09
Rot. Bonds2

About CID 11990884

CID 11990884 (PubChem CID 11990884) has the molecular formula C27H23FeN3S+2 and a molecular weight of 477.41 g/mol.

Molecular Properties

Compound NameCID 11990884
PubChem CID11990884
Molecular FormulaC27H23FeN3S+2
Molecular Weight477.41 g/mol
Exact Mass477.10
IUPAC Name—
SMILESCN1c2ccccc2Sc2cc(-c3cc([C]4[CH][CH][CH][CH]4)nn3C)ccc21.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C22H18N3S.C5H5.Fe/c1-24-18-9-5-6-10-21(18)26-22-13-16(11-12-19(22)24)20-14-17(23-25(20)2)15-7-3-4-8-15;1-2-4-5-3-1;/h3-14H,1-2H3;1-5H;/q;;+2
InChIKeyUSHVTDSDHGKPPU-UHFFFAOYSA-N
XLogP6.09
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.41
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 11990884?
The IUPAC name of CID 11990884 (CID 11990884) is not available.
What is the SMILES notation for CID 11990884?
The canonical SMILES for CID 11990884 is CN1c2ccccc2Sc2cc(-c3cc([C]4[CH][CH][CH][CH]4)nn3C)ccc21.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 11990884?
The InChIKey is USHVTDSDHGKPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N3S.C5H5.Fe/c1-24-18-9-5-6-10-21(18)26-22-13-16(11-12-19(22)24)20-14-17(23-25(20)2)15-7-3-4-8-15;1-2-4-5-3-1;/h3-14H,1-2H3;1-5H;/q;;+2.
What are the key properties of CID 11990884?
CID 11990884 has a molecular weight of 477.41 g/mol, XLogP of 6.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11990884 is sourced from PubChem (CID 11990884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).