CID 171057077

C20H6F12N2Se2 — CID 171057077

IUPAC—
SMILESFC(F)(F)c1cc(/N=c2\c([Se])c([Se])\c2=N/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H6F12N2Se2/c21-17(22,23)7-1-8(18(24,25)26)4-11(3-7)33-13-14(16(36)15(13)35)34-12-5-9(19(27,28)29)2-10(6-12)20(30,31)32/h1-6H/b33-13-,34-14-
InChIKeySOOKBAXBDBYFRN-LUKHMWGVSA-N
MW660.18 g/mol
LogP4.69
Rot. Bonds2

About CID 171057077

CID 171057077 (PubChem CID 171057077) has the molecular formula C20H6F12N2Se2 and a molecular weight of 660.18 g/mol.

Molecular Properties

Compound NameCID 171057077
PubChem CID171057077
Molecular FormulaC20H6F12N2Se2
Molecular Weight660.18 g/mol
Exact Mass661.87
IUPAC Name—
SMILESFC(F)(F)c1cc(/N=c2\c([Se])c([Se])\c2=N/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H6F12N2Se2/c21-17(22,23)7-1-8(18(24,25)26)4-11(3-7)33-13-14(16(36)15(13)35)34-12-5-9(19(27,28)29)2-10(6-12)20(30,31)32/h1-6H/b33-13-,34-14-
InChIKeySOOKBAXBDBYFRN-LUKHMWGVSA-N
XLogP4.69
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.18
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 171057077?
The IUPAC name of CID 171057077 (CID 171057077) is not available.
What is the SMILES notation for CID 171057077?
The canonical SMILES for CID 171057077 is FC(F)(F)c1cc(/N=c2\c([Se])c([Se])\c2=N/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.
What is the InChIKey of CID 171057077?
The InChIKey is SOOKBAXBDBYFRN-LUKHMWGVSA-N. The full InChI is InChI=1S/C20H6F12N2Se2/c21-17(22,23)7-1-8(18(24,25)26)4-11(3-7)33-13-14(16(36)15(13)35)34-12-5-9(19(27,28)29)2-10(6-12)20(30,31)32/h1-6H/b33-13-,34-14-.
What are the key properties of CID 171057077?
CID 171057077 has a molecular weight of 660.18 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171057077 is sourced from PubChem (CID 171057077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).