CID 11990886

C30H29FeN3S+2 — CID 11990886

IUPAC—
SMILESCCCCN1c2ccccc2Sc2cc(-c3cc([C]4[CH][CH][CH][CH]4)n(C)n3)ccc21.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C25H24N3S.C5H5.Fe/c1-3-4-15-28-21-11-7-8-12-24(21)29-25-16-19(13-14-22(25)28)20-17-23(27(2)26-20)18-9-5-6-10-18;1-2-4-5-3-1;/h5-14,16-17H,3-4,15H2,1-2H3;1-5H;/q;;+2
InChIKeyOIPMPQQFZNTDJB-UHFFFAOYSA-N
MW519.50 g/mol
LogP7.26
Rot. Bonds5

About CID 11990886

CID 11990886 (PubChem CID 11990886) has the molecular formula C30H29FeN3S+2 and a molecular weight of 519.50 g/mol.

Molecular Properties

Compound NameCID 11990886
PubChem CID11990886
Molecular FormulaC30H29FeN3S+2
Molecular Weight519.50 g/mol
Exact Mass519.14
IUPAC Name—
SMILESCCCCN1c2ccccc2Sc2cc(-c3cc([C]4[CH][CH][CH][CH]4)n(C)n3)ccc21.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C25H24N3S.C5H5.Fe/c1-3-4-15-28-21-11-7-8-12-24(21)29-25-16-19(13-14-22(25)28)20-17-23(27(2)26-20)18-9-5-6-10-18;1-2-4-5-3-1;/h5-14,16-17H,3-4,15H2,1-2H3;1-5H;/q;;+2
InChIKeyOIPMPQQFZNTDJB-UHFFFAOYSA-N
XLogP7.26
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.50
LogP ≤ 57.26
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 11990886?
The IUPAC name of CID 11990886 (CID 11990886) is not available.
What is the SMILES notation for CID 11990886?
The canonical SMILES for CID 11990886 is CCCCN1c2ccccc2Sc2cc(-c3cc([C]4[CH][CH][CH][CH]4)n(C)n3)ccc21.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 11990886?
The InChIKey is OIPMPQQFZNTDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N3S.C5H5.Fe/c1-3-4-15-28-21-11-7-8-12-24(21)29-25-16-19(13-14-22(25)28)20-17-23(27(2)26-20)18-9-5-6-10-18;1-2-4-5-3-1;/h5-14,16-17H,3-4,15H2,1-2H3;1-5H;/q;;+2.
What are the key properties of CID 11990886?
CID 11990886 has a molecular weight of 519.50 g/mol, XLogP of 7.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11990886 is sourced from PubChem (CID 11990886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).