CID 134899667

C23H27FeNOSe — CID 134899667

IUPAC—
SMILESCC(C)N(C(=O)[C]1[CH][CH][CH][C]1[Se]c1ccccc1)C(C)C.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C18H22NOSe.C5H5.Fe/c1-13(2)19(14(3)4)18(20)16-11-8-12-17(16)21-15-9-6-5-7-10-15;1-2-4-5-3-1;/h5-14H,1-4H3;1-5H;
InChIKeyADHXZFTVURJHLO-UHFFFAOYSA-N
MW468.28 g/mol
LogP3.41
Rot. Bonds5

About CID 134899667

CID 134899667 (PubChem CID 134899667) has the molecular formula C23H27FeNOSe and a molecular weight of 468.28 g/mol.

Molecular Properties

Compound NameCID 134899667
PubChem CID134899667
Molecular FormulaC23H27FeNOSe
Molecular Weight468.28 g/mol
Exact Mass469.06
IUPAC Name—
SMILESCC(C)N(C(=O)[C]1[CH][CH][CH][C]1[Se]c1ccccc1)C(C)C.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C18H22NOSe.C5H5.Fe/c1-13(2)19(14(3)4)18(20)16-11-8-12-17(16)21-15-9-6-5-7-10-15;1-2-4-5-3-1;/h5-14H,1-4H3;1-5H;
InChIKeyADHXZFTVURJHLO-UHFFFAOYSA-N
XLogP3.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.28
LogP ≤ 53.41
H-Bond Donors ≤ 50
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 134899667?
The IUPAC name of CID 134899667 (CID 134899667) is not available.
What is the SMILES notation for CID 134899667?
The canonical SMILES for CID 134899667 is CC(C)N(C(=O)[C]1[CH][CH][CH][C]1[Se]c1ccccc1)C(C)C.[CH]1[CH][CH][CH][CH]1.[Fe].
What is the InChIKey of CID 134899667?
The InChIKey is ADHXZFTVURJHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22NOSe.C5H5.Fe/c1-13(2)19(14(3)4)18(20)16-11-8-12-17(16)21-15-9-6-5-7-10-15;1-2-4-5-3-1;/h5-14H,1-4H3;1-5H;.
What are the key properties of CID 134899667?
CID 134899667 has a molecular weight of 468.28 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134899667 is sourced from PubChem (CID 134899667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).