pentafluoro-[4-[4-(3-nitrophenyl)-1,3-selenazol-2-yl]phenyl]-λ6-sulfane

C15H9F5N2O2SSe — CID 102334751

IUPACpentafluoro-[4-[4-(3-nitrophenyl)-1,3-selenazol-2-yl]phenyl]-λ6-sulfane
SMILESO=[N+]([O-])c1cccc(-c2c[se]c(-c3ccc(S(F)(F)(F)(F)F)cc3)n2)c1
InChIInChI=1S/C15H9F5N2O2SSe/c16-25(17,18,19,20)13-6-4-10(5-7-13)15-21-14(9-26-15)11-2-1-3-12(8-11)22(23)24/h1-9H
InChIKeyIXWUVFFMYLMIAF-UHFFFAOYSA-N
MW455.27 g/mol
LogP6.04
Rot. Bonds4

About pentafluoro-[4-[4-(3-nitrophenyl)-1,3-selenazol-2-yl]phenyl]-λ6-sulfane

pentafluoro-[4-[4-(3-nitrophenyl)-1,3-selenazol-2-yl]phenyl]-λ6-sulfane (PubChem CID 102334751) has the molecular formula C15H9F5N2O2SSe and a molecular weight of 455.27 g/mol. Its IUPAC name is pentafluoro-[4-[4-(3-nitrophenyl)-1,3-selenazol-2-yl]phenyl]-λ6-sulfane.

Molecular Properties

Compound Namepentafluoro-[4-[4-(3-nitrophenyl)-1,3-selenazol-2-yl]phenyl]-λ6-sulfane
PubChem CID102334751
Molecular FormulaC15H9F5N2O2SSe
Molecular Weight455.27 g/mol
Exact Mass455.95
IUPAC Namepentafluoro-[4-[4-(3-nitrophenyl)-1,3-selenazol-2-yl]phenyl]-λ6-sulfane
SMILESO=[N+]([O-])c1cccc(-c2c[se]c(-c3ccc(S(F)(F)(F)(F)F)cc3)n2)c1
InChIInChI=1S/C15H9F5N2O2SSe/c16-25(17,18,19,20)13-6-4-10(5-7-13)15-21-14(9-26-15)11-2-1-3-12(8-11)22(23)24/h1-9H
InChIKeyIXWUVFFMYLMIAF-UHFFFAOYSA-N
XLogP6.04
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.27
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentafluoro-[4-[4-(3-nitrophenyl)-1,3-selenazol-2-yl]phenyl]-λ6-sulfane?
The IUPAC name of pentafluoro-[4-[4-(3-nitrophenyl)-1,3-selenazol-2-yl]phenyl]-λ6-sulfane (CID 102334751) is pentafluoro-[4-[4-(3-nitrophenyl)-1,3-selenazol-2-yl]phenyl]-λ6-sulfane.
What is the SMILES notation for pentafluoro-[4-[4-(3-nitrophenyl)-1,3-selenazol-2-yl]phenyl]-λ6-sulfane?
The canonical SMILES for pentafluoro-[4-[4-(3-nitrophenyl)-1,3-selenazol-2-yl]phenyl]-λ6-sulfane is O=[N+]([O-])c1cccc(-c2c[se]c(-c3ccc(S(F)(F)(F)(F)F)cc3)n2)c1.
What is the InChIKey of pentafluoro-[4-[4-(3-nitrophenyl)-1,3-selenazol-2-yl]phenyl]-λ6-sulfane?
The InChIKey is IXWUVFFMYLMIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F5N2O2SSe/c16-25(17,18,19,20)13-6-4-10(5-7-13)15-21-14(9-26-15)11-2-1-3-12(8-11)22(23)24/h1-9H.
What are the key properties of pentafluoro-[4-[4-(3-nitrophenyl)-1,3-selenazol-2-yl]phenyl]-λ6-sulfane?
pentafluoro-[4-[4-(3-nitrophenyl)-1,3-selenazol-2-yl]phenyl]-λ6-sulfane has a molecular weight of 455.27 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentafluoro-[4-[4-(3-nitrophenyl)-1,3-selenazol-2-yl]phenyl]-λ6-sulfane is sourced from PubChem (CID 102334751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).