6,7,20,21-tetrakis(trifluoromethyl)-3,5,8,10,17,19,22,24-octazaoctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2(11),3,5,7,9,12,14,16(25),17,19,21,23,26(30),27-pentadecaene

C26H4F12N8 — CID 58084919

IUPAC6,7,20,21-tetrakis(trifluoromethyl)-3,5,8,10,17,19,22,24-octazaoctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2(11),3,5,7,9,12,14,16(25),17,19,21,23,26(30),27-pentadecaene
SMILESFC(F)(F)c1nc2nc3c(nc2nc1C(F)(F)F)-c1ccc2c4c(ccc-3c14)-c1nc3nc(C(F)(F)F)c(C(F)(F)F)nc3nc1-2
InChIInChI=1S/C26H4F12N8/c27-23(28,29)15-16(24(30,31)32)44-20-19(43-15)39-11-5-1-2-6-10-8(4-3-7(9(5)10)13(11)41-20)14-12(6)40-21-22(42-14)46-18(26(36,37)38)17(45-21)25(33,34)35/h1-4H
InChIKeyAKJIYJNFPICLAO-UHFFFAOYSA-N
MW656.35 g/mol
LogP7.68
Rot. Bonds

About 6,7,20,21-tetrakis(trifluoromethyl)-3,5,8,10,17,19,22,24-octazaoctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2(11),3,5,7,9,12,14,16(25),17,19,21,23,26(30),27-pentadecaene

6,7,20,21-tetrakis(trifluoromethyl)-3,5,8,10,17,19,22,24-octazaoctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2(11),3,5,7,9,12,14,16(25),17,19,21,23,26(30),27-pentadecaene (PubChem CID 58084919) has the molecular formula C26H4F12N8 and a molecular weight of 656.35 g/mol. Its IUPAC name is 6,7,20,21-tetrakis(trifluoromethyl)-3,5,8,10,17,19,22,24-octazaoctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2(11),3,5,7,9,12,14,16(25),17,19,21,23,26(30),27-pentadecaene.

Molecular Properties

Compound Name6,7,20,21-tetrakis(trifluoromethyl)-3,5,8,10,17,19,22,24-octazaoctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2(11),3,5,7,9,12,14,16(25),17,19,21,23,26(30),27-pentadecaene
PubChem CID58084919
Molecular FormulaC26H4F12N8
Molecular Weight656.35 g/mol
Exact Mass656.04
IUPAC Name6,7,20,21-tetrakis(trifluoromethyl)-3,5,8,10,17,19,22,24-octazaoctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2(11),3,5,7,9,12,14,16(25),17,19,21,23,26(30),27-pentadecaene
SMILESFC(F)(F)c1nc2nc3c(nc2nc1C(F)(F)F)-c1ccc2c4c(ccc-3c14)-c1nc3nc(C(F)(F)F)c(C(F)(F)F)nc3nc1-2
InChIInChI=1S/C26H4F12N8/c27-23(28,29)15-16(24(30,31)32)44-20-19(43-15)39-11-5-1-2-6-10-8(4-3-7(9(5)10)13(11)41-20)14-12(6)40-21-22(42-14)46-18(26(36,37)38)17(45-21)25(33,34)35/h1-4H
InChIKeyAKJIYJNFPICLAO-UHFFFAOYSA-N
XLogP7.68
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.35
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6,7,20,21-tetrakis(trifluoromethyl)-3,5,8,10,17,19,22,24-octazaoctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2(11),3,5,7,9,12,14,16(25),17,19,21,23,26(30),27-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7,20,21-tetrakis(trifluoromethyl)-3,5,8,10,17,19,22,24-octazaoctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2(11),3,5,7,9,12,14,16(25),17,19,21,23,26(30),27-pentadecaene?
The IUPAC name of 6,7,20,21-tetrakis(trifluoromethyl)-3,5,8,10,17,19,22,24-octazaoctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2(11),3,5,7,9,12,14,16(25),17,19,21,23,26(30),27-pentadecaene (CID 58084919) is 6,7,20,21-tetrakis(trifluoromethyl)-3,5,8,10,17,19,22,24-octazaoctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2(11),3,5,7,9,12,14,16(25),17,19,21,23,26(30),27-pentadecaene.
What is the SMILES notation for 6,7,20,21-tetrakis(trifluoromethyl)-3,5,8,10,17,19,22,24-octazaoctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2(11),3,5,7,9,12,14,16(25),17,19,21,23,26(30),27-pentadecaene?
The canonical SMILES for 6,7,20,21-tetrakis(trifluoromethyl)-3,5,8,10,17,19,22,24-octazaoctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2(11),3,5,7,9,12,14,16(25),17,19,21,23,26(30),27-pentadecaene is FC(F)(F)c1nc2nc3c(nc2nc1C(F)(F)F)-c1ccc2c4c(ccc-3c14)-c1nc3nc(C(F)(F)F)c(C(F)(F)F)nc3nc1-2.
What is the InChIKey of 6,7,20,21-tetrakis(trifluoromethyl)-3,5,8,10,17,19,22,24-octazaoctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2(11),3,5,7,9,12,14,16(25),17,19,21,23,26(30),27-pentadecaene?
The InChIKey is AKJIYJNFPICLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H4F12N8/c27-23(28,29)15-16(24(30,31)32)44-20-19(43-15)39-11-5-1-2-6-10-8(4-3-7(9(5)10)13(11)41-20)14-12(6)40-21-22(42-14)46-18(26(36,37)38)17(45-21)25(33,34)35/h1-4H.
What are the key properties of 6,7,20,21-tetrakis(trifluoromethyl)-3,5,8,10,17,19,22,24-octazaoctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2(11),3,5,7,9,12,14,16(25),17,19,21,23,26(30),27-pentadecaene?
6,7,20,21-tetrakis(trifluoromethyl)-3,5,8,10,17,19,22,24-octazaoctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2(11),3,5,7,9,12,14,16(25),17,19,21,23,26(30),27-pentadecaene has a molecular weight of 656.35 g/mol, XLogP of 7.68, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,20,21-tetrakis(trifluoromethyl)-3,5,8,10,17,19,22,24-octazaoctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2(11),3,5,7,9,12,14,16(25),17,19,21,23,26(30),27-pentadecaene is sourced from PubChem (CID 58084919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).