CID 73212394

C23H20FeN4O2+2 — CID 73212394

IUPAC—
SMILESO=C1C(=O)N(CCCn2cc([C]3[CH][CH][CH][CH]3)nn2)c2ccccc21.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C18H15N4O2.C5H5.Fe/c23-17-14-8-3-4-9-16(14)22(18(17)24)11-5-10-21-12-15(19-20-21)13-6-1-2-7-13;1-2-4-5-3-1;/h1-4,6-9,12H,5,10-11H2;1-5H;/q;;+2
InChIKeyADTGDJNFKKNERW-UHFFFAOYSA-N
MW440.28 g/mol
LogP2.67
Rot. Bonds5

About CID 73212394

CID 73212394 (PubChem CID 73212394) has the molecular formula C23H20FeN4O2+2 and a molecular weight of 440.28 g/mol.

Molecular Properties

Compound NameCID 73212394
PubChem CID73212394
Molecular FormulaC23H20FeN4O2+2
Molecular Weight440.28 g/mol
Exact Mass440.09
IUPAC Name—
SMILESO=C1C(=O)N(CCCn2cc([C]3[CH][CH][CH][CH]3)nn2)c2ccccc21.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C18H15N4O2.C5H5.Fe/c23-17-14-8-3-4-9-16(14)22(18(17)24)11-5-10-21-12-15(19-20-21)13-6-1-2-7-13;1-2-4-5-3-1;/h1-4,6-9,12H,5,10-11H2;1-5H;/q;;+2
InChIKeyADTGDJNFKKNERW-UHFFFAOYSA-N
XLogP2.67
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.28
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 73212394?
The IUPAC name of CID 73212394 (CID 73212394) is not available.
What is the SMILES notation for CID 73212394?
The canonical SMILES for CID 73212394 is O=C1C(=O)N(CCCn2cc([C]3[CH][CH][CH][CH]3)nn2)c2ccccc21.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 73212394?
The InChIKey is ADTGDJNFKKNERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N4O2.C5H5.Fe/c23-17-14-8-3-4-9-16(14)22(18(17)24)11-5-10-21-12-15(19-20-21)13-6-1-2-7-13;1-2-4-5-3-1;/h1-4,6-9,12H,5,10-11H2;1-5H;/q;;+2.
What are the key properties of CID 73212394?
CID 73212394 has a molecular weight of 440.28 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 73212394 is sourced from PubChem (CID 73212394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).