CID 11496576

C25H30FeN3OP+2 — CID 11496576

IUPAC—
SMILESCC[C@H](C)[C@@H](COP(n1cccc1)n1cccc1)/N=C/[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C20H25N3OP.C5H5.Fe/c1-3-18(2)20(21-16-19-10-4-5-11-19)17-24-25(22-12-6-7-13-22)23-14-8-9-15-23;1-2-4-5-3-1;/h4-16,18,20H,3,17H2,1-2H3;1-5H;/q;;+2/b21-16+;;/t18-,20+;;/m0../s1
InChIKeyVEMNIHPDSDEDKW-VSOOYJJQSA-N
MW475.35 g/mol
LogP5.84
Rot. Bonds9

About CID 11496576

CID 11496576 (PubChem CID 11496576) has the molecular formula C25H30FeN3OP+2 and a molecular weight of 475.35 g/mol.

Molecular Properties

Compound NameCID 11496576
PubChem CID11496576
Molecular FormulaC25H30FeN3OP+2
Molecular Weight475.35 g/mol
Exact Mass475.15
IUPAC Name—
SMILESCC[C@H](C)[C@@H](COP(n1cccc1)n1cccc1)/N=C/[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C20H25N3OP.C5H5.Fe/c1-3-18(2)20(21-16-19-10-4-5-11-19)17-24-25(22-12-6-7-13-22)23-14-8-9-15-23;1-2-4-5-3-1;/h4-16,18,20H,3,17H2,1-2H3;1-5H;/q;;+2/b21-16+;;/t18-,20+;;/m0../s1
InChIKeyVEMNIHPDSDEDKW-VSOOYJJQSA-N
XLogP5.84
TPSA31.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.35
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 11496576?
The IUPAC name of CID 11496576 (CID 11496576) is not available.
What is the SMILES notation for CID 11496576?
The canonical SMILES for CID 11496576 is CC[C@H](C)[C@@H](COP(n1cccc1)n1cccc1)/N=C/[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 11496576?
The InChIKey is VEMNIHPDSDEDKW-VSOOYJJQSA-N. The full InChI is InChI=1S/C20H25N3OP.C5H5.Fe/c1-3-18(2)20(21-16-19-10-4-5-11-19)17-24-25(22-12-6-7-13-22)23-14-8-9-15-23;1-2-4-5-3-1;/h4-16,18,20H,3,17H2,1-2H3;1-5H;/q;;+2/b21-16+;;/t18-,20+;;/m0../s1.
What are the key properties of CID 11496576?
CID 11496576 has a molecular weight of 475.35 g/mol, XLogP of 5.84, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11496576 is sourced from PubChem (CID 11496576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).