5,7,16,18-tetrakis(trifluoromethyl)-3,8,10,13,15,20-hexazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaene

C18H6F12N6 — CID 102457481

IUPAC5,7,16,18-tetrakis(trifluoromethyl)-3,8,10,13,15,20-hexazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaene
SMILESFC(F)(F)c1cc(C(F)(F)F)c2nc3n(c2n1)CCn1c-3nc2c(C(F)(F)F)cc(C(F)(F)F)nc21
InChIInChI=1S/C18H6F12N6/c19-15(20,21)5-3-7(17(25,26)27)31-11-9(5)33-13-14-34-10-6(16(22,23)24)4-8(18(28,29)30)32-12(10)36(14)2-1-35(11)13/h3-4H,1-2H2
InChIKeySKNGZRIFAYFNQK-UHFFFAOYSA-N
MW534.26 g/mol
LogP5.93
Rot. Bonds

About 5,7,16,18-tetrakis(trifluoromethyl)-3,8,10,13,15,20-hexazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaene

5,7,16,18-tetrakis(trifluoromethyl)-3,8,10,13,15,20-hexazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaene (PubChem CID 102457481) has the molecular formula C18H6F12N6 and a molecular weight of 534.26 g/mol. Its IUPAC name is 5,7,16,18-tetrakis(trifluoromethyl)-3,8,10,13,15,20-hexazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaene.

Molecular Properties

Compound Name5,7,16,18-tetrakis(trifluoromethyl)-3,8,10,13,15,20-hexazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaene
PubChem CID102457481
Molecular FormulaC18H6F12N6
Molecular Weight534.26 g/mol
Exact Mass534.05
IUPAC Name5,7,16,18-tetrakis(trifluoromethyl)-3,8,10,13,15,20-hexazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaene
SMILESFC(F)(F)c1cc(C(F)(F)F)c2nc3n(c2n1)CCn1c-3nc2c(C(F)(F)F)cc(C(F)(F)F)nc21
InChIInChI=1S/C18H6F12N6/c19-15(20,21)5-3-7(17(25,26)27)31-11-9(5)33-13-14-34-10-6(16(22,23)24)4-8(18(28,29)30)32-12(10)36(14)2-1-35(11)13/h3-4H,1-2H2
InChIKeySKNGZRIFAYFNQK-UHFFFAOYSA-N
XLogP5.93
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.26
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5,7,16,18-tetrakis(trifluoromethyl)-3,8,10,13,15,20-hexazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,7,16,18-tetrakis(trifluoromethyl)-3,8,10,13,15,20-hexazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaene?
The IUPAC name of 5,7,16,18-tetrakis(trifluoromethyl)-3,8,10,13,15,20-hexazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaene (CID 102457481) is 5,7,16,18-tetrakis(trifluoromethyl)-3,8,10,13,15,20-hexazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaene.
What is the SMILES notation for 5,7,16,18-tetrakis(trifluoromethyl)-3,8,10,13,15,20-hexazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaene?
The canonical SMILES for 5,7,16,18-tetrakis(trifluoromethyl)-3,8,10,13,15,20-hexazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaene is FC(F)(F)c1cc(C(F)(F)F)c2nc3n(c2n1)CCn1c-3nc2c(C(F)(F)F)cc(C(F)(F)F)nc21.
What is the InChIKey of 5,7,16,18-tetrakis(trifluoromethyl)-3,8,10,13,15,20-hexazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaene?
The InChIKey is SKNGZRIFAYFNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H6F12N6/c19-15(20,21)5-3-7(17(25,26)27)31-11-9(5)33-13-14-34-10-6(16(22,23)24)4-8(18(28,29)30)32-12(10)36(14)2-1-35(11)13/h3-4H,1-2H2.
What are the key properties of 5,7,16,18-tetrakis(trifluoromethyl)-3,8,10,13,15,20-hexazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaene?
5,7,16,18-tetrakis(trifluoromethyl)-3,8,10,13,15,20-hexazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaene has a molecular weight of 534.26 g/mol, XLogP of 5.93, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,16,18-tetrakis(trifluoromethyl)-3,8,10,13,15,20-hexazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaene is sourced from PubChem (CID 102457481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).