5,5-bis[2,4,6-tris(trifluoromethyl)phenyl]-1,3lambda4-dithia-2,4-diaza-5-stannacyclopenta-2,3-diene

C18H4F18N2S2Sn — CID 11967145

IUPAC5,5-bis[2,4,6-tris(trifluoromethyl)phenyl]-1,3lambda4-dithia-2,4-diaza-5-stannacyclopenta-2,3-diene
SMILESFC(F)(F)c1cc(C(F)(F)F)c([Sn]2(c3c(C(F)(F)F)cc(C(F)(F)F)cc3C(F)(F)F)N=S=NS2)c(C(F)(F)F)c1
InChIInChI=1S/2C9H2F9.HN2S2.Sn/c2*10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)9(16,17)18;1-4-2-3;/h2*1-2H;3H;/q;;-1;+2/p-1
InChIKeyAJCLAMCMZUWXJM-UHFFFAOYSA-M
MW773.05 g/mol
LogP8.47
Rot. Bonds2

About 5,5-bis[2,4,6-tris(trifluoromethyl)phenyl]-1,3lambda4-dithia-2,4-diaza-5-stannacyclopenta-2,3-diene

5,5-bis[2,4,6-tris(trifluoromethyl)phenyl]-1,3lambda4-dithia-2,4-diaza-5-stannacyclopenta-2,3-diene (PubChem CID 11967145) has the molecular formula C18H4F18N2S2Sn and a molecular weight of 773.05 g/mol. Its IUPAC name is 5,5-bis[2,4,6-tris(trifluoromethyl)phenyl]-1,3lambda4-dithia-2,4-diaza-5-stannacyclopenta-2,3-diene.

Molecular Properties

Compound Name5,5-bis[2,4,6-tris(trifluoromethyl)phenyl]-1,3lambda4-dithia-2,4-diaza-5-stannacyclopenta-2,3-diene
PubChem CID11967145
Molecular FormulaC18H4F18N2S2Sn
Molecular Weight773.05 g/mol
Exact Mass773.86
IUPAC Name5,5-bis[2,4,6-tris(trifluoromethyl)phenyl]-1,3lambda4-dithia-2,4-diaza-5-stannacyclopenta-2,3-diene
SMILESFC(F)(F)c1cc(C(F)(F)F)c([Sn]2(c3c(C(F)(F)F)cc(C(F)(F)F)cc3C(F)(F)F)N=S=NS2)c(C(F)(F)F)c1
InChIInChI=1S/2C9H2F9.HN2S2.Sn/c2*10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)9(16,17)18;1-4-2-3;/h2*1-2H;3H;/q;;-1;+2/p-1
InChIKeyAJCLAMCMZUWXJM-UHFFFAOYSA-M
XLogP8.47
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.05
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5,5-bis[2,4,6-tris(trifluoromethyl)phenyl]-1,3lambda4-dithia-2,4-diaza-5-stannacyclopenta-2,3-diene?
The IUPAC name of 5,5-bis[2,4,6-tris(trifluoromethyl)phenyl]-1,3lambda4-dithia-2,4-diaza-5-stannacyclopenta-2,3-diene (CID 11967145) is 5,5-bis[2,4,6-tris(trifluoromethyl)phenyl]-1,3lambda4-dithia-2,4-diaza-5-stannacyclopenta-2,3-diene.
What is the SMILES notation for 5,5-bis[2,4,6-tris(trifluoromethyl)phenyl]-1,3lambda4-dithia-2,4-diaza-5-stannacyclopenta-2,3-diene?
The canonical SMILES for 5,5-bis[2,4,6-tris(trifluoromethyl)phenyl]-1,3lambda4-dithia-2,4-diaza-5-stannacyclopenta-2,3-diene is FC(F)(F)c1cc(C(F)(F)F)c([Sn]2(c3c(C(F)(F)F)cc(C(F)(F)F)cc3C(F)(F)F)N=S=NS2)c(C(F)(F)F)c1.
What is the InChIKey of 5,5-bis[2,4,6-tris(trifluoromethyl)phenyl]-1,3lambda4-dithia-2,4-diaza-5-stannacyclopenta-2,3-diene?
The InChIKey is AJCLAMCMZUWXJM-UHFFFAOYSA-M. The full InChI is InChI=1S/2C9H2F9.HN2S2.Sn/c2*10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)9(16,17)18;1-4-2-3;/h2*1-2H;3H;/q;;-1;+2/p-1.
What are the key properties of 5,5-bis[2,4,6-tris(trifluoromethyl)phenyl]-1,3lambda4-dithia-2,4-diaza-5-stannacyclopenta-2,3-diene?
5,5-bis[2,4,6-tris(trifluoromethyl)phenyl]-1,3lambda4-dithia-2,4-diaza-5-stannacyclopenta-2,3-diene has a molecular weight of 773.05 g/mol, XLogP of 8.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis[2,4,6-tris(trifluoromethyl)phenyl]-1,3lambda4-dithia-2,4-diaza-5-stannacyclopenta-2,3-diene is sourced from PubChem (CID 11967145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).