15,16,17,18-tetrafluoro-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

C16H4F4N2S2 — CID 70957946

IUPAC15,16,17,18-tetrafluoro-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
SMILESFc1c(F)c(F)c2nc3c4ccsc4c4sccc4c3nc2c1F
InChIInChI=1S/C16H4F4N2S2/c17-7-8(18)10(20)14-13(9(7)19)21-11-5-1-3-23-15(5)16-6(2-4-24-16)12(11)22-14/h1-4H
InChIKeyKXUAZXRUOCHCRN-UHFFFAOYSA-N
MW364.35 g/mol
LogP5.77
Rot. Bonds

About 15,16,17,18-tetrafluoro-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

15,16,17,18-tetrafluoro-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 70957946) has the molecular formula C16H4F4N2S2 and a molecular weight of 364.35 g/mol. Its IUPAC name is 15,16,17,18-tetrafluoro-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 Name15,16,17,18-tetrafluoro-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 CID70957946
Molecular FormulaC16H4F4N2S2
Molecular Weight364.35 g/mol
Exact Mass363.98
IUPAC Name15,16,17,18-tetrafluoro-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
SMILESFc1c(F)c(F)c2nc3c4ccsc4c4sccc4c3nc2c1F
InChIInChI=1S/C16H4F4N2S2/c17-7-8(18)10(20)14-13(9(7)19)21-11-5-1-3-23-15(5)16-6(2-4-24-16)12(11)22-14/h1-4H
InChIKeyKXUAZXRUOCHCRN-UHFFFAOYSA-N
XLogP5.77
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.35
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 15,16,17,18-tetrafluoro-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 15,16,17,18-tetrafluoro-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 15,16,17,18-tetrafluoro-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 70957946) is 15,16,17,18-tetrafluoro-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 15,16,17,18-tetrafluoro-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 15,16,17,18-tetrafluoro-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 Fc1c(F)c(F)c2nc3c4ccsc4c4sccc4c3nc2c1F.
What is the InChIKey of 15,16,17,18-tetrafluoro-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 KXUAZXRUOCHCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H4F4N2S2/c17-7-8(18)10(20)14-13(9(7)19)21-11-5-1-3-23-15(5)16-6(2-4-24-16)12(11)22-14/h1-4H.
What are the key properties of 15,16,17,18-tetrafluoro-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?
15,16,17,18-tetrafluoro-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 364.35 g/mol, XLogP of 5.77, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15,16,17,18-tetrafluoro-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 70957946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).