2,2,8,8,14,14-hexafluoro-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene

C18H9F6N3 — CID 58225109

IUPAC2,2,8,8,14,14-hexafluoro-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene
SMILESFC1(F)c2cccc(n2)C(F)(F)c2cccc(n2)C(F)(F)c2cccc1n2
InChIInChI=1S/C18H9F6N3/c19-16(20)10-4-1-5-11(25-10)17(21,22)13-7-3-9-15(27-13)18(23,24)14-8-2-6-12(16)26-14/h1-9H
InChIKeyWMNKXASNRADXNY-UHFFFAOYSA-N
MW381.28 g/mol
LogP4.61
Rot. Bonds

About 2,2,8,8,14,14-hexafluoro-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene

2,2,8,8,14,14-hexafluoro-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene (PubChem CID 58225109) has the molecular formula C18H9F6N3 and a molecular weight of 381.28 g/mol. Its IUPAC name is 2,2,8,8,14,14-hexafluoro-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene.

Molecular Properties

Compound Name2,2,8,8,14,14-hexafluoro-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene
PubChem CID58225109
Molecular FormulaC18H9F6N3
Molecular Weight381.28 g/mol
Exact Mass381.07
IUPAC Name2,2,8,8,14,14-hexafluoro-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene
SMILESFC1(F)c2cccc(n2)C(F)(F)c2cccc(n2)C(F)(F)c2cccc1n2
InChIInChI=1S/C18H9F6N3/c19-16(20)10-4-1-5-11(25-10)17(21,22)13-7-3-9-15(27-13)18(23,24)14-8-2-6-12(16)26-14/h1-9H
InChIKeyWMNKXASNRADXNY-UHFFFAOYSA-N
XLogP4.61
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.28
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,2,8,8,14,14-hexafluoro-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,8,8,14,14-hexafluoro-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene?
The IUPAC name of 2,2,8,8,14,14-hexafluoro-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene (CID 58225109) is 2,2,8,8,14,14-hexafluoro-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene.
What is the SMILES notation for 2,2,8,8,14,14-hexafluoro-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene?
The canonical SMILES for 2,2,8,8,14,14-hexafluoro-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene is FC1(F)c2cccc(n2)C(F)(F)c2cccc(n2)C(F)(F)c2cccc1n2.
What is the InChIKey of 2,2,8,8,14,14-hexafluoro-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene?
The InChIKey is WMNKXASNRADXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F6N3/c19-16(20)10-4-1-5-11(25-10)17(21,22)13-7-3-9-15(27-13)18(23,24)14-8-2-6-12(16)26-14/h1-9H.
What are the key properties of 2,2,8,8,14,14-hexafluoro-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene?
2,2,8,8,14,14-hexafluoro-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene has a molecular weight of 381.28 g/mol, XLogP of 4.61, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,8,8,14,14-hexafluoro-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene is sourced from PubChem (CID 58225109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).