CID 23631578

C32H28Fe2+4 — CID 23631578

IUPAC—
SMILESC=C[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][C](/C=C/c2ccc(/C=C/[C]3[CH][CH][CH][CH]3)cc2)[CH]1.[Fe+2].[Fe+2]
InChIInChI=1S/C20H16.C7H7.C5H5.2Fe/c1-2-6-17(5-1)9-11-19-13-15-20(16-14-19)12-10-18-7-3-4-8-18;1-2-7-5-3-4-6-7;1-2-4-5-3-1;;/h1-16H;2-6H,1H2;1-5H;;/q;;;2*+2/b11-9+,12-10+;;;;
InChIKeyNSUVJGCTISDNJU-GETIWUENSA-N
MW524.27 g/mol
LogP7.12
Rot. Bonds5

About CID 23631578

CID 23631578 (PubChem CID 23631578) has the molecular formula C32H28Fe2+4 and a molecular weight of 524.27 g/mol.

Molecular Properties

Compound NameCID 23631578
PubChem CID23631578
Molecular FormulaC32H28Fe2+4
Molecular Weight524.27 g/mol
Exact Mass524.09
IUPAC Name—
SMILESC=C[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][C](/C=C/c2ccc(/C=C/[C]3[CH][CH][CH][CH]3)cc2)[CH]1.[Fe+2].[Fe+2]
InChIInChI=1S/C20H16.C7H7.C5H5.2Fe/c1-2-6-17(5-1)9-11-19-13-15-20(16-14-19)12-10-18-7-3-4-8-18;1-2-7-5-3-4-6-7;1-2-4-5-3-1;;/h1-16H;2-6H,1H2;1-5H;;/q;;;2*+2/b11-9+,12-10+;;;;
InChIKeyNSUVJGCTISDNJU-GETIWUENSA-N
XLogP7.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.27
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 23631578?
The IUPAC name of CID 23631578 (CID 23631578) is not available.
What is the SMILES notation for CID 23631578?
The canonical SMILES for CID 23631578 is C=C[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][C](/C=C/c2ccc(/C=C/[C]3[CH][CH][CH][CH]3)cc2)[CH]1.[Fe+2].[Fe+2].
What is the InChIKey of CID 23631578?
The InChIKey is NSUVJGCTISDNJU-GETIWUENSA-N. The full InChI is InChI=1S/C20H16.C7H7.C5H5.2Fe/c1-2-6-17(5-1)9-11-19-13-15-20(16-14-19)12-10-18-7-3-4-8-18;1-2-7-5-3-4-6-7;1-2-4-5-3-1;;/h1-16H;2-6H,1H2;1-5H;;/q;;;2*+2/b11-9+,12-10+;;;;.
What are the key properties of CID 23631578?
CID 23631578 has a molecular weight of 524.27 g/mol, XLogP of 7.12, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 23631578 is sourced from PubChem (CID 23631578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).