CID 11812434

C22H23FeNOSe+2 — CID 11812434

IUPAC—
SMILESCC(C)[C@H]1COC([C]2[CH][CH][CH][C]2[Se]c2ccccc2)=N1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C17H18NOSe.C5H5.Fe/c1-12(2)15-11-19-17(18-15)14-9-6-10-16(14)20-13-7-4-3-5-8-13;1-2-4-5-3-1;/h3-10,12,15H,11H2,1-2H3;1-5H;/q;;+2/t15-;;/m1../s1
InChIKeyJCYPNHLFGWNDLP-QCUBGVIVSA-N
MW452.24 g/mol
LogP3.22
Rot. Bonds4

About CID 11812434

CID 11812434 (PubChem CID 11812434) has the molecular formula C22H23FeNOSe+2 and a molecular weight of 452.24 g/mol.

Molecular Properties

Compound NameCID 11812434
PubChem CID11812434
Molecular FormulaC22H23FeNOSe+2
Molecular Weight452.24 g/mol
Exact Mass453.03
IUPAC Name—
SMILESCC(C)[C@H]1COC([C]2[CH][CH][CH][C]2[Se]c2ccccc2)=N1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C17H18NOSe.C5H5.Fe/c1-12(2)15-11-19-17(18-15)14-9-6-10-16(14)20-13-7-4-3-5-8-13;1-2-4-5-3-1;/h3-10,12,15H,11H2,1-2H3;1-5H;/q;;+2/t15-;;/m1../s1
InChIKeyJCYPNHLFGWNDLP-QCUBGVIVSA-N
XLogP3.22
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.24
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 11812434?
The IUPAC name of CID 11812434 (CID 11812434) is not available.
What is the SMILES notation for CID 11812434?
The canonical SMILES for CID 11812434 is CC(C)[C@H]1COC([C]2[CH][CH][CH][C]2[Se]c2ccccc2)=N1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 11812434?
The InChIKey is JCYPNHLFGWNDLP-QCUBGVIVSA-N. The full InChI is InChI=1S/C17H18NOSe.C5H5.Fe/c1-12(2)15-11-19-17(18-15)14-9-6-10-16(14)20-13-7-4-3-5-8-13;1-2-4-5-3-1;/h3-10,12,15H,11H2,1-2H3;1-5H;/q;;+2/t15-;;/m1../s1.
What are the key properties of CID 11812434?
CID 11812434 has a molecular weight of 452.24 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11812434 is sourced from PubChem (CID 11812434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).