CID 46186547

C31H27Fe2N7+4 — CID 46186547

IUPAC—
SMILES[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][C](Cn2cc(-c3cccc(-c4cn(C[C]5[CH][CH][CH][CH]5)nn4)n3)nn2)[CH]1.[Fe+2].[Fe+2]
InChIInChI=1S/C21H17N7.2C5H5.2Fe/c1-2-7-16(6-1)12-27-14-20(23-25-27)18-10-5-11-19(22-18)21-15-28(26-24-21)13-17-8-3-4-9-17;2*1-2-4-5-3-1;;/h1-11,14-15H,12-13H2;2*1-5H;;/q;;;2*+2
InChIKeyQBQNKGMDCHNVSJ-UHFFFAOYSA-N
MW609.30 g/mol
LogP4.45
Rot. Bonds6

About CID 46186547

CID 46186547 (PubChem CID 46186547) has the molecular formula C31H27Fe2N7+4 and a molecular weight of 609.30 g/mol.

Molecular Properties

Compound NameCID 46186547
PubChem CID46186547
Molecular FormulaC31H27Fe2N7+4
Molecular Weight609.30 g/mol
Exact Mass609.10
IUPAC Name—
SMILES[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][C](Cn2cc(-c3cccc(-c4cn(C[C]5[CH][CH][CH][CH]5)nn4)n3)nn2)[CH]1.[Fe+2].[Fe+2]
InChIInChI=1S/C21H17N7.2C5H5.2Fe/c1-2-7-16(6-1)12-27-14-20(23-25-27)18-10-5-11-19(22-18)21-15-28(26-24-21)13-17-8-3-4-9-17;2*1-2-4-5-3-1;;/h1-11,14-15H,12-13H2;2*1-5H;;/q;;;2*+2
InChIKeyQBQNKGMDCHNVSJ-UHFFFAOYSA-N
XLogP4.45
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.30
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 46186547?
The IUPAC name of CID 46186547 (CID 46186547) is not available.
What is the SMILES notation for CID 46186547?
The canonical SMILES for CID 46186547 is [CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][C](Cn2cc(-c3cccc(-c4cn(C[C]5[CH][CH][CH][CH]5)nn4)n3)nn2)[CH]1.[Fe+2].[Fe+2].
What is the InChIKey of CID 46186547?
The InChIKey is QBQNKGMDCHNVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7.2C5H5.2Fe/c1-2-7-16(6-1)12-27-14-20(23-25-27)18-10-5-11-19(22-18)21-15-28(26-24-21)13-17-8-3-4-9-17;2*1-2-4-5-3-1;;/h1-11,14-15H,12-13H2;2*1-5H;;/q;;;2*+2.
What are the key properties of CID 46186547?
CID 46186547 has a molecular weight of 609.30 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 46186547 is sourced from PubChem (CID 46186547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).