CID 71506352

C27H27FeNO2+2 — CID 71506352

IUPAC—
SMILESCCOC(=O)c1cc(/C=C/[C]2[CH][CH][CH][CH]2)n(Cc2ccccc2)c1C.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C22H22NO2.C5H5.Fe/c1-3-25-22(24)21-15-20(14-13-18-9-7-8-10-18)23(17(21)2)16-19-11-5-4-6-12-19;1-2-4-5-3-1;/h4-15H,3,16H2,1-2H3;1-5H;/q;;+2/b14-13+;;
InChIKeyNUAZROVGGHRWJI-QDBORUFSSA-N
MW453.36 g/mol
LogP5.46
Rot. Bonds6

About CID 71506352

CID 71506352 (PubChem CID 71506352) has the molecular formula C27H27FeNO2+2 and a molecular weight of 453.36 g/mol.

Molecular Properties

Compound NameCID 71506352
PubChem CID71506352
Molecular FormulaC27H27FeNO2+2
Molecular Weight453.36 g/mol
Exact Mass453.14
IUPAC Name—
SMILESCCOC(=O)c1cc(/C=C/[C]2[CH][CH][CH][CH]2)n(Cc2ccccc2)c1C.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C22H22NO2.C5H5.Fe/c1-3-25-22(24)21-15-20(14-13-18-9-7-8-10-18)23(17(21)2)16-19-11-5-4-6-12-19;1-2-4-5-3-1;/h4-15H,3,16H2,1-2H3;1-5H;/q;;+2/b14-13+;;
InChIKeyNUAZROVGGHRWJI-QDBORUFSSA-N
XLogP5.46
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.36
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 5-formyl-2-methyl-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate
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ethyl 1-benzyl-5-formyl-2-propan-2-ylpyrrole-3-carboxylate
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dimethyl 1-benzyl-5-methylpyrrole-2,4-dicarboxylate
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ethyl 4-benzoyl-1-benzyl-2,5-dimethylpyrrole-3-carboxylate
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diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
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ethyl 1-benzyl-5-phenyl-2-propan-2-ylpyrrole-3-carboxylate
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diethyl 1-benzyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate
CID 67238833
ethyl 3-benzyl-2-methyl-4-oxoindeno[2,1-b]pyrrole-1-carboxylate
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(2-oxo-2-thiophen-2-ylethyl) 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
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methyl 4-acetyl-1-benzyl-5-methylpyrrole-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of CID 71506352?
The IUPAC name of CID 71506352 (CID 71506352) is not available.
What is the SMILES notation for CID 71506352?
The canonical SMILES for CID 71506352 is CCOC(=O)c1cc(/C=C/[C]2[CH][CH][CH][CH]2)n(Cc2ccccc2)c1C.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 71506352?
The InChIKey is NUAZROVGGHRWJI-QDBORUFSSA-N. The full InChI is InChI=1S/C22H22NO2.C5H5.Fe/c1-3-25-22(24)21-15-20(14-13-18-9-7-8-10-18)23(17(21)2)16-19-11-5-4-6-12-19;1-2-4-5-3-1;/h4-15H,3,16H2,1-2H3;1-5H;/q;;+2/b14-13+;;.
What are the key properties of CID 71506352?
CID 71506352 has a molecular weight of 453.36 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71506352 is sourced from PubChem (CID 71506352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).