6,8,17,19-tetrakis(trifluoromethyl)-2,4,9,13,15,20-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene

C20H6F12N6 — CID 102133479

IUPAC6,8,17,19-tetrakis(trifluoromethyl)-2,4,9,13,15,20-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
SMILESFC(F)(F)c1cc(C(F)(F)F)c2nc3c(cc2n1)Nc1nc2c(C(F)(F)F)cc(C(F)(F)F)nc2cc1N3
InChIInChI=1S/C20H6F12N6/c21-17(22,23)5-1-11(19(27,28)29)33-7-3-9-15(37-13(5)7)35-10-4-8-14(38-16(10)36-9)6(18(24,25)26)2-12(34-8)20(30,31)32/h1-4H,(H,35,37)(H,36,38)
InChIKeySAXOQGSKYAXTRY-UHFFFAOYSA-N
MW558.29 g/mol
LogP7.45
Rot. Bonds

About 6,8,17,19-tetrakis(trifluoromethyl)-2,4,9,13,15,20-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene

6,8,17,19-tetrakis(trifluoromethyl)-2,4,9,13,15,20-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene (PubChem CID 102133479) has the molecular formula C20H6F12N6 and a molecular weight of 558.29 g/mol. Its IUPAC name is 6,8,17,19-tetrakis(trifluoromethyl)-2,4,9,13,15,20-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene.

Molecular Properties

Compound Name6,8,17,19-tetrakis(trifluoromethyl)-2,4,9,13,15,20-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
PubChem CID102133479
Molecular FormulaC20H6F12N6
Molecular Weight558.29 g/mol
Exact Mass558.05
IUPAC Name6,8,17,19-tetrakis(trifluoromethyl)-2,4,9,13,15,20-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
SMILESFC(F)(F)c1cc(C(F)(F)F)c2nc3c(cc2n1)Nc1nc2c(C(F)(F)F)cc(C(F)(F)F)nc2cc1N3
InChIInChI=1S/C20H6F12N6/c21-17(22,23)5-1-11(19(27,28)29)33-7-3-9-15(37-13(5)7)35-10-4-8-14(38-16(10)36-9)6(18(24,25)26)2-12(34-8)20(30,31)32/h1-4H,(H,35,37)(H,36,38)
InChIKeySAXOQGSKYAXTRY-UHFFFAOYSA-N
XLogP7.45
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.29
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6,8,17,19-tetrakis(trifluoromethyl)-2,4,9,13,15,20-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene with MolForge

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Related Compounds

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CID 121216165
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
2,4-bis(trifluoromethyl)quinoline-6-carbonitrile
CID 164666836
N-[2,4-bis(trifluoromethyl)quinolin-7-yl]-N-(4-iodophenyl)-2,4-bis(trifluoromethyl)quinolin-7-amine
CID 132538511
4-[4-[2,6-bis(trifluoromethyl)-4-pyridinyl]phenyl]-2,6-bis(trifluoromethyl)pyridine
CID 132551111
7-(4-fluorophenoxy)-2,4-bis(trifluoromethyl)-1,8-naphthyridine
CID 2766503
2,4,6-tris(trifluoromethyl)pyridine
CID 14937918
3-(4-fluorophenyl)-4,6-bis(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine
CID 12531796
2-[2-methyl-5,7-bis(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethanol
CID 91926273
2,4,6-tris(trifluoromethyl)pyridine-3-carboxamide
CID 141497618
2,4-bis(trifluoromethyl)-1,8-naphthyridine
CID 165175632

Frequently Asked Questions

What is the IUPAC name of 6,8,17,19-tetrakis(trifluoromethyl)-2,4,9,13,15,20-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The IUPAC name of 6,8,17,19-tetrakis(trifluoromethyl)-2,4,9,13,15,20-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene (CID 102133479) is 6,8,17,19-tetrakis(trifluoromethyl)-2,4,9,13,15,20-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene.
What is the SMILES notation for 6,8,17,19-tetrakis(trifluoromethyl)-2,4,9,13,15,20-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The canonical SMILES for 6,8,17,19-tetrakis(trifluoromethyl)-2,4,9,13,15,20-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene is FC(F)(F)c1cc(C(F)(F)F)c2nc3c(cc2n1)Nc1nc2c(C(F)(F)F)cc(C(F)(F)F)nc2cc1N3.
What is the InChIKey of 6,8,17,19-tetrakis(trifluoromethyl)-2,4,9,13,15,20-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The InChIKey is SAXOQGSKYAXTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H6F12N6/c21-17(22,23)5-1-11(19(27,28)29)33-7-3-9-15(37-13(5)7)35-10-4-8-14(38-16(10)36-9)6(18(24,25)26)2-12(34-8)20(30,31)32/h1-4H,(H,35,37)(H,36,38).
What are the key properties of 6,8,17,19-tetrakis(trifluoromethyl)-2,4,9,13,15,20-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
6,8,17,19-tetrakis(trifluoromethyl)-2,4,9,13,15,20-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene has a molecular weight of 558.29 g/mol, XLogP of 7.45, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8,17,19-tetrakis(trifluoromethyl)-2,4,9,13,15,20-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene is sourced from PubChem (CID 102133479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).