CID 72701773

C23H21BrFeN4O+2 — CID 72701773

IUPAC—
SMILESCn1ncc(N(Cc2ccccc2)/N=C/[C]2[CH][CH][CH][CH]2)c(Br)c1=O.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C18H16BrN4O.C5H5.Fe/c1-22-18(24)17(19)16(12-20-22)23(13-15-9-3-2-4-10-15)21-11-14-7-5-6-8-14;1-2-4-5-3-1;/h2-12H,13H2,1H3;1-5H;/q;;+2/b21-11+;;
InChIKeyMEBHLTUCOOJLBI-JVCHBHOBSA-N
MW505.20 g/mol
LogP3.96
Rot. Bonds5

About CID 72701773

CID 72701773 (PubChem CID 72701773) has the molecular formula C23H21BrFeN4O+2 and a molecular weight of 505.20 g/mol.

Molecular Properties

Compound NameCID 72701773
PubChem CID72701773
Molecular FormulaC23H21BrFeN4O+2
Molecular Weight505.20 g/mol
Exact Mass504.02
IUPAC Name—
SMILESCn1ncc(N(Cc2ccccc2)/N=C/[C]2[CH][CH][CH][CH]2)c(Br)c1=O.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C18H16BrN4O.C5H5.Fe/c1-22-18(24)17(19)16(12-20-22)23(13-15-9-3-2-4-10-15)21-11-14-7-5-6-8-14;1-2-4-5-3-1;/h2-12H,13H2,1H3;1-5H;/q;;+2/b21-11+;;
InChIKeyMEBHLTUCOOJLBI-JVCHBHOBSA-N
XLogP3.96
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.20
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 72701773?
The IUPAC name of CID 72701773 (CID 72701773) is not available.
What is the SMILES notation for CID 72701773?
The canonical SMILES for CID 72701773 is Cn1ncc(N(Cc2ccccc2)/N=C/[C]2[CH][CH][CH][CH]2)c(Br)c1=O.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 72701773?
The InChIKey is MEBHLTUCOOJLBI-JVCHBHOBSA-N. The full InChI is InChI=1S/C18H16BrN4O.C5H5.Fe/c1-22-18(24)17(19)16(12-20-22)23(13-15-9-3-2-4-10-15)21-11-14-7-5-6-8-14;1-2-4-5-3-1;/h2-12H,13H2,1H3;1-5H;/q;;+2/b21-11+;;.
What are the key properties of CID 72701773?
CID 72701773 has a molecular weight of 505.20 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 72701773 is sourced from PubChem (CID 72701773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).