5,6,7,8-tetrafluoro-11,20-dioxo-3,10,16,19-tetrazahexacyclo[10.10.0.02,10.04,9.014,21.015,19]docosa-1(12),2,4(9),5,7,13,15,17,21-nonaene-17,18-dicarbonitrile

C20H2F4N6O2 — CID 59413372

IUPAC5,6,7,8-tetrafluoro-11,20-dioxo-3,10,16,19-tetrazahexacyclo[10.10.0.02,10.04,9.014,21.015,19]docosa-1(12),2,4(9),5,7,13,15,17,21-nonaene-17,18-dicarbonitrile
SMILESN#Cc1nc2c3cc4c(=O)n5c(nc6c(F)c(F)c(F)c(F)c65)c4cc3c(=O)n2c1C#N
InChIInChI=1S/C20H2F4N6O2/c21-11-12(22)14(24)16-15(13(11)23)28-18-6-2-7-5(1-8(6)20(32)30(16)18)17-27-9(3-25)10(4-26)29(17)19(7)31/h1-2H
InChIKeyAAZOHXZBNJOLGS-UHFFFAOYSA-N
MW434.27 g/mol
LogP2.34
Rot. Bonds

About 5,6,7,8-tetrafluoro-11,20-dioxo-3,10,16,19-tetrazahexacyclo[10.10.0.02,10.04,9.014,21.015,19]docosa-1(12),2,4(9),5,7,13,15,17,21-nonaene-17,18-dicarbonitrile

5,6,7,8-tetrafluoro-11,20-dioxo-3,10,16,19-tetrazahexacyclo[10.10.0.02,10.04,9.014,21.015,19]docosa-1(12),2,4(9),5,7,13,15,17,21-nonaene-17,18-dicarbonitrile (PubChem CID 59413372) has the molecular formula C20H2F4N6O2 and a molecular weight of 434.27 g/mol. Its IUPAC name is 5,6,7,8-tetrafluoro-11,20-dioxo-3,10,16,19-tetrazahexacyclo[10.10.0.02,10.04,9.014,21.015,19]docosa-1(12),2,4(9),5,7,13,15,17,21-nonaene-17,18-dicarbonitrile.

Molecular Properties

Compound Name5,6,7,8-tetrafluoro-11,20-dioxo-3,10,16,19-tetrazahexacyclo[10.10.0.02,10.04,9.014,21.015,19]docosa-1(12),2,4(9),5,7,13,15,17,21-nonaene-17,18-dicarbonitrile
PubChem CID59413372
Molecular FormulaC20H2F4N6O2
Molecular Weight434.27 g/mol
Exact Mass434.02
IUPAC Name5,6,7,8-tetrafluoro-11,20-dioxo-3,10,16,19-tetrazahexacyclo[10.10.0.02,10.04,9.014,21.015,19]docosa-1(12),2,4(9),5,7,13,15,17,21-nonaene-17,18-dicarbonitrile
SMILESN#Cc1nc2c3cc4c(=O)n5c(nc6c(F)c(F)c(F)c(F)c65)c4cc3c(=O)n2c1C#N
InChIInChI=1S/C20H2F4N6O2/c21-11-12(22)14(24)16-15(13(11)23)28-18-6-2-7-5(1-8(6)20(32)30(16)18)17-27-9(3-25)10(4-26)29(17)19(7)31/h1-2H
InChIKeyAAZOHXZBNJOLGS-UHFFFAOYSA-N
XLogP2.34
TPSA116.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.27
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5,6,7,8-tetrafluoro-11,20-dioxo-3,10,16,19-tetrazahexacyclo[10.10.0.02,10.04,9.014,21.015,19]docosa-1(12),2,4(9),5,7,13,15,17,21-nonaene-17,18-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetrafluoro-11,20-dioxo-3,10,16,19-tetrazahexacyclo[10.10.0.02,10.04,9.014,21.015,19]docosa-1(12),2,4(9),5,7,13,15,17,21-nonaene-17,18-dicarbonitrile?
The IUPAC name of 5,6,7,8-tetrafluoro-11,20-dioxo-3,10,16,19-tetrazahexacyclo[10.10.0.02,10.04,9.014,21.015,19]docosa-1(12),2,4(9),5,7,13,15,17,21-nonaene-17,18-dicarbonitrile (CID 59413372) is 5,6,7,8-tetrafluoro-11,20-dioxo-3,10,16,19-tetrazahexacyclo[10.10.0.02,10.04,9.014,21.015,19]docosa-1(12),2,4(9),5,7,13,15,17,21-nonaene-17,18-dicarbonitrile.
What is the SMILES notation for 5,6,7,8-tetrafluoro-11,20-dioxo-3,10,16,19-tetrazahexacyclo[10.10.0.02,10.04,9.014,21.015,19]docosa-1(12),2,4(9),5,7,13,15,17,21-nonaene-17,18-dicarbonitrile?
The canonical SMILES for 5,6,7,8-tetrafluoro-11,20-dioxo-3,10,16,19-tetrazahexacyclo[10.10.0.02,10.04,9.014,21.015,19]docosa-1(12),2,4(9),5,7,13,15,17,21-nonaene-17,18-dicarbonitrile is N#Cc1nc2c3cc4c(=O)n5c(nc6c(F)c(F)c(F)c(F)c65)c4cc3c(=O)n2c1C#N.
What is the InChIKey of 5,6,7,8-tetrafluoro-11,20-dioxo-3,10,16,19-tetrazahexacyclo[10.10.0.02,10.04,9.014,21.015,19]docosa-1(12),2,4(9),5,7,13,15,17,21-nonaene-17,18-dicarbonitrile?
The InChIKey is AAZOHXZBNJOLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H2F4N6O2/c21-11-12(22)14(24)16-15(13(11)23)28-18-6-2-7-5(1-8(6)20(32)30(16)18)17-27-9(3-25)10(4-26)29(17)19(7)31/h1-2H.
What are the key properties of 5,6,7,8-tetrafluoro-11,20-dioxo-3,10,16,19-tetrazahexacyclo[10.10.0.02,10.04,9.014,21.015,19]docosa-1(12),2,4(9),5,7,13,15,17,21-nonaene-17,18-dicarbonitrile?
5,6,7,8-tetrafluoro-11,20-dioxo-3,10,16,19-tetrazahexacyclo[10.10.0.02,10.04,9.014,21.015,19]docosa-1(12),2,4(9),5,7,13,15,17,21-nonaene-17,18-dicarbonitrile has a molecular weight of 434.27 g/mol, XLogP of 2.34, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetrafluoro-11,20-dioxo-3,10,16,19-tetrazahexacyclo[10.10.0.02,10.04,9.014,21.015,19]docosa-1(12),2,4(9),5,7,13,15,17,21-nonaene-17,18-dicarbonitrile is sourced from PubChem (CID 59413372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).