CID 53376627

C26H23FeNO+2 — CID 53376627

IUPAC—
SMILESCOc1ccc2[nH]c(-c3ccccc3)c(C[C]3[CH][CH][CH][CH]3)c2c1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C21H18NO.C5H5.Fe/c1-23-17-11-12-20-18(14-17)19(13-15-7-5-6-8-15)21(22-20)16-9-3-2-4-10-16;1-2-4-5-3-1;/h2-12,14,22H,13H2,1H3;1-5H;/q;;+2
InChIKeyNFZOBGUQWOWUEZ-UHFFFAOYSA-N
MW421.32 g/mol
LogP5.81
Rot. Bonds4

About CID 53376627

CID 53376627 (PubChem CID 53376627) has the molecular formula C26H23FeNO+2 and a molecular weight of 421.32 g/mol.

Molecular Properties

Compound NameCID 53376627
PubChem CID53376627
Molecular FormulaC26H23FeNO+2
Molecular Weight421.32 g/mol
Exact Mass421.11
IUPAC Name—
SMILESCOc1ccc2[nH]c(-c3ccccc3)c(C[C]3[CH][CH][CH][CH]3)c2c1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C21H18NO.C5H5.Fe/c1-23-17-11-12-20-18(14-17)19(13-15-7-5-6-8-15)21(22-20)16-9-3-2-4-10-16;1-2-4-5-3-1;/h2-12,14,22H,13H2,1H3;1-5H;/q;;+2
InChIKeyNFZOBGUQWOWUEZ-UHFFFAOYSA-N
XLogP5.81
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.32
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 53376627?
The IUPAC name of CID 53376627 (CID 53376627) is not available.
What is the SMILES notation for CID 53376627?
The canonical SMILES for CID 53376627 is COc1ccc2[nH]c(-c3ccccc3)c(C[C]3[CH][CH][CH][CH]3)c2c1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 53376627?
The InChIKey is NFZOBGUQWOWUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18NO.C5H5.Fe/c1-23-17-11-12-20-18(14-17)19(13-15-7-5-6-8-15)21(22-20)16-9-3-2-4-10-16;1-2-4-5-3-1;/h2-12,14,22H,13H2,1H3;1-5H;/q;;+2.
What are the key properties of CID 53376627?
CID 53376627 has a molecular weight of 421.32 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 53376627 is sourced from PubChem (CID 53376627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).