CID 71530505

C26H20FeN2O+2 — CID 71530505

IUPAC—
SMILES[CH]1[CH][CH][CH][CH]1.[Fe+2].[O-]C1=N[N+](=C2c3ccccc3-c3ccccc32)C([C]2[CH][CH][CH][CH]2)C1
InChIInChI=1S/C21H15N2O.C5H5.Fe/c24-20-13-19(14-7-1-2-8-14)23(22-20)21-17-11-5-3-9-15(17)16-10-4-6-12-18(16)21;1-2-4-5-3-1;/h1-12,19H,13H2;1-5H;/q;;+2
InChIKeyPVTYTQVOAYOCBC-UHFFFAOYSA-N
MW432.30 g/mol
LogP3.39
Rot. Bonds1

About CID 71530505

CID 71530505 (PubChem CID 71530505) has the molecular formula C26H20FeN2O+2 and a molecular weight of 432.30 g/mol.

Molecular Properties

Compound NameCID 71530505
PubChem CID71530505
Molecular FormulaC26H20FeN2O+2
Molecular Weight432.30 g/mol
Exact Mass432.09
IUPAC Name—
SMILES[CH]1[CH][CH][CH][CH]1.[Fe+2].[O-]C1=N[N+](=C2c3ccccc3-c3ccccc32)C([C]2[CH][CH][CH][CH]2)C1
InChIInChI=1S/C21H15N2O.C5H5.Fe/c24-20-13-19(14-7-1-2-8-14)23(22-20)21-17-11-5-3-9-15(17)16-10-4-6-12-18(16)21;1-2-4-5-3-1;/h1-12,19H,13H2;1-5H;/q;;+2
InChIKeyPVTYTQVOAYOCBC-UHFFFAOYSA-N
XLogP3.39
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.30
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 71530505?
The IUPAC name of CID 71530505 (CID 71530505) is not available.
What is the SMILES notation for CID 71530505?
The canonical SMILES for CID 71530505 is [CH]1[CH][CH][CH][CH]1.[Fe+2].[O-]C1=N[N+](=C2c3ccccc3-c3ccccc32)C([C]2[CH][CH][CH][CH]2)C1.
What is the InChIKey of CID 71530505?
The InChIKey is PVTYTQVOAYOCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N2O.C5H5.Fe/c24-20-13-19(14-7-1-2-8-14)23(22-20)21-17-11-5-3-9-15(17)16-10-4-6-12-18(16)21;1-2-4-5-3-1;/h1-12,19H,13H2;1-5H;/q;;+2.
What are the key properties of CID 71530505?
CID 71530505 has a molecular weight of 432.30 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71530505 is sourced from PubChem (CID 71530505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).