CID 46855488

C25H25FeN3O+2 — CID 46855488

IUPAC—
SMILESCOc1ccc(-c2cc([C]3[CH][CH][CH][CH]3)nc(N3CCCC3)n2)cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C20H20N3O.C5H5.Fe/c1-24-17-10-8-16(9-11-17)19-14-18(15-6-2-3-7-15)21-20(22-19)23-12-4-5-13-23;1-2-4-5-3-1;/h2-3,6-11,14H,4-5,12-13H2,1H3;1-5H;/q;;+2
InChIKeyDKADFKDEASFFOO-UHFFFAOYSA-N
MW439.34 g/mol
LogP4.52
Rot. Bonds4

About CID 46855488

CID 46855488 (PubChem CID 46855488) has the molecular formula C25H25FeN3O+2 and a molecular weight of 439.34 g/mol.

Molecular Properties

Compound NameCID 46855488
PubChem CID46855488
Molecular FormulaC25H25FeN3O+2
Molecular Weight439.34 g/mol
Exact Mass439.13
IUPAC Name—
SMILESCOc1ccc(-c2cc([C]3[CH][CH][CH][CH]3)nc(N3CCCC3)n2)cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C20H20N3O.C5H5.Fe/c1-24-17-10-8-16(9-11-17)19-14-18(15-6-2-3-7-15)21-20(22-19)23-12-4-5-13-23;1-2-4-5-3-1;/h2-3,6-11,14H,4-5,12-13H2,1H3;1-5H;/q;;+2
InChIKeyDKADFKDEASFFOO-UHFFFAOYSA-N
XLogP4.52
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.34
LogP ≤ 54.52
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 46855488?
The IUPAC name of CID 46855488 (CID 46855488) is not available.
What is the SMILES notation for CID 46855488?
The canonical SMILES for CID 46855488 is COc1ccc(-c2cc([C]3[CH][CH][CH][CH]3)nc(N3CCCC3)n2)cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 46855488?
The InChIKey is DKADFKDEASFFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N3O.C5H5.Fe/c1-24-17-10-8-16(9-11-17)19-14-18(15-6-2-3-7-15)21-20(22-19)23-12-4-5-13-23;1-2-4-5-3-1;/h2-3,6-11,14H,4-5,12-13H2,1H3;1-5H;/q;;+2.
What are the key properties of CID 46855488?
CID 46855488 has a molecular weight of 439.34 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 46855488 is sourced from PubChem (CID 46855488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).