16-(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

C17H7F3N2S2 — CID 70957911

IUPAC16-(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)c1ccc2nc3c4ccsc4c4sccc4c3nc2c1
InChIInChI=1S/C17H7F3N2S2/c18-17(19,20)8-1-2-11-12(7-8)22-14-10-4-6-24-16(10)15-9(3-5-23-15)13(14)21-11/h1-7H
InChIKeyKKCZJCPLNRUIPR-UHFFFAOYSA-N
MW360.39 g/mol
LogP6.23
Rot. Bonds

About 16-(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-(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 70957911) has the molecular formula C17H7F3N2S2 and a molecular weight of 360.39 g/mol. Its IUPAC name is 16-(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-(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 CID70957911
Molecular FormulaC17H7F3N2S2
Molecular Weight360.39 g/mol
Exact Mass360.00
IUPAC Name16-(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)c1ccc2nc3c4ccsc4c4sccc4c3nc2c1
InChIInChI=1S/C17H7F3N2S2/c18-17(19,20)8-1-2-11-12(7-8)22-14-10-4-6-24-16(10)15-9(3-5-23-15)13(14)21-11/h1-7H
InChIKeyKKCZJCPLNRUIPR-UHFFFAOYSA-N
XLogP6.23
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.39
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 16-(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-(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-(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 70957911) is 16-(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-(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-(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)c1ccc2nc3c4ccsc4c4sccc4c3nc2c1.
What is the InChIKey of 16-(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 KKCZJCPLNRUIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7F3N2S2/c18-17(19,20)8-1-2-11-12(7-8)22-14-10-4-6-24-16(10)15-9(3-5-23-15)13(14)21-11/h1-7H.
What are the key properties of 16-(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-(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 360.39 g/mol, XLogP of 6.23, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(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 70957911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).