CID 44622175

C26H22FeO+2 — CID 44622175

IUPAC—
SMILESOc1ccc(/C(=C(\CC[C]2[CH][CH][CH][CH]2)[C]2[CH][CH][CH][CH]2)c2ccccc2)cc1.[Fe+2]
InChIInChI=1S/C26H22O.Fe/c27-24-17-15-23(16-18-24)26(22-12-2-1-3-13-22)25(21-10-6-7-11-21)19-14-20-8-4-5-9-20;/h1-13,15-18,27H,14,19H2;/q;+2/b26-25+;
InChIKeyPQOKFASPBQSYCQ-BTKVJIOYSA-N
MW406.31 g/mol
LogP5.78
Rot. Bonds6

About CID 44622175

CID 44622175 (PubChem CID 44622175) has the molecular formula C26H22FeO+2 and a molecular weight of 406.31 g/mol.

Molecular Properties

Compound NameCID 44622175
PubChem CID44622175
Molecular FormulaC26H22FeO+2
Molecular Weight406.31 g/mol
Exact Mass406.10
IUPAC Name—
SMILESOc1ccc(/C(=C(\CC[C]2[CH][CH][CH][CH]2)[C]2[CH][CH][CH][CH]2)c2ccccc2)cc1.[Fe+2]
InChIInChI=1S/C26H22O.Fe/c27-24-17-15-23(16-18-24)26(22-12-2-1-3-13-22)25(21-10-6-7-11-21)19-14-20-8-4-5-9-20;/h1-13,15-18,27H,14,19H2;/q;+2/b26-25+;
InChIKeyPQOKFASPBQSYCQ-BTKVJIOYSA-N
XLogP5.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.31
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 44622175?
The IUPAC name of CID 44622175 (CID 44622175) is not available.
What is the SMILES notation for CID 44622175?
The canonical SMILES for CID 44622175 is Oc1ccc(/C(=C(\CC[C]2[CH][CH][CH][CH]2)[C]2[CH][CH][CH][CH]2)c2ccccc2)cc1.[Fe+2].
What is the InChIKey of CID 44622175?
The InChIKey is PQOKFASPBQSYCQ-BTKVJIOYSA-N. The full InChI is InChI=1S/C26H22O.Fe/c27-24-17-15-23(16-18-24)26(22-12-2-1-3-13-22)25(21-10-6-7-11-21)19-14-20-8-4-5-9-20;/h1-13,15-18,27H,14,19H2;/q;+2/b26-25+;.
What are the key properties of CID 44622175?
CID 44622175 has a molecular weight of 406.31 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 44622175 is sourced from PubChem (CID 44622175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).