CID 11561638

C25H26FeNPS+2 — CID 11561638

IUPAC—
SMILESCN(C)C[C]1[CH][CH][CH][C]1P(=S)(c1ccccc1)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C20H21NPS.C5H5.Fe/c1-21(2)16-17-10-9-15-20(17)22(23,18-11-5-3-6-12-18)19-13-7-4-8-14-19;1-2-4-5-3-1;/h3-15H,16H2,1-2H3;1-5H;/q;;+2
InChIKeyORYAJJXFGDVCRS-UHFFFAOYSA-N
MW459.38 g/mol
LogP4.43
Rot. Bonds5

About CID 11561638

CID 11561638 (PubChem CID 11561638) has the molecular formula C25H26FeNPS+2 and a molecular weight of 459.38 g/mol.

Molecular Properties

Compound NameCID 11561638
PubChem CID11561638
Molecular FormulaC25H26FeNPS+2
Molecular Weight459.38 g/mol
Exact Mass459.09
IUPAC Name—
SMILESCN(C)C[C]1[CH][CH][CH][C]1P(=S)(c1ccccc1)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C20H21NPS.C5H5.Fe/c1-21(2)16-17-10-9-15-20(17)22(23,18-11-5-3-6-12-18)19-13-7-4-8-14-19;1-2-4-5-3-1;/h3-15H,16H2,1-2H3;1-5H;/q;;+2
InChIKeyORYAJJXFGDVCRS-UHFFFAOYSA-N
XLogP4.43
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.38
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 11561638?
The IUPAC name of CID 11561638 (CID 11561638) is not available.
What is the SMILES notation for CID 11561638?
The canonical SMILES for CID 11561638 is CN(C)C[C]1[CH][CH][CH][C]1P(=S)(c1ccccc1)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 11561638?
The InChIKey is ORYAJJXFGDVCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NPS.C5H5.Fe/c1-21(2)16-17-10-9-15-20(17)22(23,18-11-5-3-6-12-18)19-13-7-4-8-14-19;1-2-4-5-3-1;/h3-15H,16H2,1-2H3;1-5H;/q;;+2.
What are the key properties of CID 11561638?
CID 11561638 has a molecular weight of 459.38 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11561638 is sourced from PubChem (CID 11561638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).