CID 45379131

C22H18BrFeP+2 — CID 45379131

IUPAC—
SMILESBrc1ccc(P([C]2[CH][CH][CH][CH]2)c2ccccc2)cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C17H13BrP.C5H5.Fe/c18-14-10-12-17(13-11-14)19(16-8-4-5-9-16)15-6-2-1-3-7-15;1-2-4-5-3-1;/h1-13H;1-5H;/q;;+2
InChIKeyZUKBTJWWMNGSII-UHFFFAOYSA-N
MW449.11 g/mol
LogP5.26
Rot. Bonds3

About CID 45379131

CID 45379131 (PubChem CID 45379131) has the molecular formula C22H18BrFeP+2 and a molecular weight of 449.11 g/mol.

Molecular Properties

Compound NameCID 45379131
PubChem CID45379131
Molecular FormulaC22H18BrFeP+2
Molecular Weight449.11 g/mol
Exact Mass447.97
IUPAC Name—
SMILESBrc1ccc(P([C]2[CH][CH][CH][CH]2)c2ccccc2)cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C17H13BrP.C5H5.Fe/c18-14-10-12-17(13-11-14)19(16-8-4-5-9-16)15-6-2-1-3-7-15;1-2-4-5-3-1;/h1-13H;1-5H;/q;;+2
InChIKeyZUKBTJWWMNGSII-UHFFFAOYSA-N
XLogP5.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.11
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 45379131?
The IUPAC name of CID 45379131 (CID 45379131) is not available.
What is the SMILES notation for CID 45379131?
The canonical SMILES for CID 45379131 is Brc1ccc(P([C]2[CH][CH][CH][CH]2)c2ccccc2)cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 45379131?
The InChIKey is ZUKBTJWWMNGSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrP.C5H5.Fe/c18-14-10-12-17(13-11-14)19(16-8-4-5-9-16)15-6-2-1-3-7-15;1-2-4-5-3-1;/h1-13H;1-5H;/q;;+2.
What are the key properties of CID 45379131?
CID 45379131 has a molecular weight of 449.11 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 45379131 is sourced from PubChem (CID 45379131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).