CID 10792750

C33H26Fe2O+4 — CID 10792750

IUPAC—
SMILES[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][C](C2([C]3[CH][CH][CH][CH]3)C=Cc3ccc4ccccc4c3O2)[CH]1.[Fe+2].[Fe+2]
InChIInChI=1S/C23H16O.2C5H5.2Fe/c1-6-12-21-17(7-1)13-14-18-15-16-23(24-22(18)21,19-8-2-3-9-19)20-10-4-5-11-20;2*1-2-4-5-3-1;;/h1-16H;2*1-5H;;/q;;;2*+2
InChIKeyTVXOZZLYNVRJCG-UHFFFAOYSA-N
MW550.26 g/mol
LogP6.83
Rot. Bonds2

About CID 10792750

CID 10792750 (PubChem CID 10792750) has the molecular formula C33H26Fe2O+4 and a molecular weight of 550.26 g/mol.

Molecular Properties

Compound NameCID 10792750
PubChem CID10792750
Molecular FormulaC33H26Fe2O+4
Molecular Weight550.26 g/mol
Exact Mass550.07
IUPAC Name—
SMILES[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][C](C2([C]3[CH][CH][CH][CH]3)C=Cc3ccc4ccccc4c3O2)[CH]1.[Fe+2].[Fe+2]
InChIInChI=1S/C23H16O.2C5H5.2Fe/c1-6-12-21-17(7-1)13-14-18-15-16-23(24-22(18)21,19-8-2-3-9-19)20-10-4-5-11-20;2*1-2-4-5-3-1;;/h1-16H;2*1-5H;;/q;;;2*+2
InChIKeyTVXOZZLYNVRJCG-UHFFFAOYSA-N
XLogP6.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.26
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 10792750?
The IUPAC name of CID 10792750 (CID 10792750) is not available.
What is the SMILES notation for CID 10792750?
The canonical SMILES for CID 10792750 is [CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][C](C2([C]3[CH][CH][CH][CH]3)C=Cc3ccc4ccccc4c3O2)[CH]1.[Fe+2].[Fe+2].
What is the InChIKey of CID 10792750?
The InChIKey is TVXOZZLYNVRJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16O.2C5H5.2Fe/c1-6-12-21-17(7-1)13-14-18-15-16-23(24-22(18)21,19-8-2-3-9-19)20-10-4-5-11-20;2*1-2-4-5-3-1;;/h1-16H;2*1-5H;;/q;;;2*+2.
What are the key properties of CID 10792750?
CID 10792750 has a molecular weight of 550.26 g/mol, XLogP of 6.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10792750 is sourced from PubChem (CID 10792750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).