CID 56838123

C27H25FeOP+2 — CID 56838123

IUPAC—
SMILESO=P([C]1[CH][CH][CH][C]1/C=C\CCC[C]1[CH][CH][CH][CH]1)(c1ccccc1)c1ccccc1.[Fe+2]
InChIInChI=1S/C27H25OP.Fe/c28-29(25-18-6-2-7-19-25,26-20-8-3-9-21-26)27-22-12-17-24(27)16-5-1-4-13-23-14-10-11-15-23;/h2-3,5-12,14-22H,1,4,13H2;/q;+2/b16-5-;
InChIKeyZLXISSXCNOCJPA-ZTQBIIPRSA-N
MW452.32 g/mol
LogP5.86
Rot. Bonds8

About CID 56838123

CID 56838123 (PubChem CID 56838123) has the molecular formula C27H25FeOP+2 and a molecular weight of 452.32 g/mol.

Molecular Properties

Compound NameCID 56838123
PubChem CID56838123
Molecular FormulaC27H25FeOP+2
Molecular Weight452.32 g/mol
Exact Mass452.10
IUPAC Name—
SMILESO=P([C]1[CH][CH][CH][C]1/C=C\CCC[C]1[CH][CH][CH][CH]1)(c1ccccc1)c1ccccc1.[Fe+2]
InChIInChI=1S/C27H25OP.Fe/c28-29(25-18-6-2-7-19-25,26-20-8-3-9-21-26)27-22-12-17-24(27)16-5-1-4-13-23-14-10-11-15-23;/h2-3,5-12,14-22H,1,4,13H2;/q;+2/b16-5-;
InChIKeyZLXISSXCNOCJPA-ZTQBIIPRSA-N
XLogP5.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.32
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 56838123?
The IUPAC name of CID 56838123 (CID 56838123) is not available.
What is the SMILES notation for CID 56838123?
The canonical SMILES for CID 56838123 is O=P([C]1[CH][CH][CH][C]1/C=C\CCC[C]1[CH][CH][CH][CH]1)(c1ccccc1)c1ccccc1.[Fe+2].
What is the InChIKey of CID 56838123?
The InChIKey is ZLXISSXCNOCJPA-ZTQBIIPRSA-N. The full InChI is InChI=1S/C27H25OP.Fe/c28-29(25-18-6-2-7-19-25,26-20-8-3-9-21-26)27-22-12-17-24(27)16-5-1-4-13-23-14-10-11-15-23;/h2-3,5-12,14-22H,1,4,13H2;/q;+2/b16-5-;.
What are the key properties of CID 56838123?
CID 56838123 has a molecular weight of 452.32 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 56838123 is sourced from PubChem (CID 56838123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).