16,17-bis(trifluoromethyl)-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,3,6,9,11,13,15,17,19-nonaene

C18H6F6N2S2 — CID 89136887

IUPAC16,17-bis(trifluoromethyl)-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,3,6,9,11,13,15,17,19-nonaene
SMILESFC(F)(F)c1cc2nc3c4ccsc4c4sccc4c3nc2cc1C(F)(F)F
InChIInChI=1S/C18H6F6N2S2/c19-17(20,21)9-5-11-12(6-10(9)18(22,23)24)26-14-8-2-4-28-16(8)15-7(1-3-27-15)13(14)25-11/h1-6H
InChIKeyDMUQWCFLWQYSEE-UHFFFAOYSA-N
MW428.38 g/mol
LogP7.25
Rot. Bonds

About 16,17-bis(trifluoromethyl)-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,3,6,9,11,13,15,17,19-nonaene

16,17-bis(trifluoromethyl)-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,3,6,9,11,13,15,17,19-nonaene (PubChem CID 89136887) has the molecular formula C18H6F6N2S2 and a molecular weight of 428.38 g/mol. Its IUPAC name is 16,17-bis(trifluoromethyl)-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,3,6,9,11,13,15,17,19-nonaene.

Molecular Properties

Compound Name16,17-bis(trifluoromethyl)-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,3,6,9,11,13,15,17,19-nonaene
PubChem CID89136887
Molecular FormulaC18H6F6N2S2
Molecular Weight428.38 g/mol
Exact Mass427.99
IUPAC Name16,17-bis(trifluoromethyl)-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,3,6,9,11,13,15,17,19-nonaene
SMILESFC(F)(F)c1cc2nc3c4ccsc4c4sccc4c3nc2cc1C(F)(F)F
InChIInChI=1S/C18H6F6N2S2/c19-17(20,21)9-5-11-12(6-10(9)18(22,23)24)26-14-8-2-4-28-16(8)15-7(1-3-27-15)13(14)25-11/h1-6H
InChIKeyDMUQWCFLWQYSEE-UHFFFAOYSA-N
XLogP7.25
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.38
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 16,17-bis(trifluoromethyl)-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,3,6,9,11,13,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16,17-bis(trifluoromethyl)-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,3,6,9,11,13,15,17,19-nonaene?
The IUPAC name of 16,17-bis(trifluoromethyl)-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,3,6,9,11,13,15,17,19-nonaene (CID 89136887) is 16,17-bis(trifluoromethyl)-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,3,6,9,11,13,15,17,19-nonaene.
What is the SMILES notation for 16,17-bis(trifluoromethyl)-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,3,6,9,11,13,15,17,19-nonaene?
The canonical SMILES for 16,17-bis(trifluoromethyl)-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,3,6,9,11,13,15,17,19-nonaene is FC(F)(F)c1cc2nc3c4ccsc4c4sccc4c3nc2cc1C(F)(F)F.
What is the InChIKey of 16,17-bis(trifluoromethyl)-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,3,6,9,11,13,15,17,19-nonaene?
The InChIKey is DMUQWCFLWQYSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H6F6N2S2/c19-17(20,21)9-5-11-12(6-10(9)18(22,23)24)26-14-8-2-4-28-16(8)15-7(1-3-27-15)13(14)25-11/h1-6H.
What are the key properties of 16,17-bis(trifluoromethyl)-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,3,6,9,11,13,15,17,19-nonaene?
16,17-bis(trifluoromethyl)-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,3,6,9,11,13,15,17,19-nonaene has a molecular weight of 428.38 g/mol, XLogP of 7.25, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16,17-bis(trifluoromethyl)-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,3,6,9,11,13,15,17,19-nonaene is sourced from PubChem (CID 89136887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).