6,7,16,17,26,27-hexakis(trifluoromethyl)-3,5,8,10,13,15,18,20,23,25,28,30-dodecazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),3,5,7,9,12(21),13,15,17,19,23,25,27,29-pentadecaene

C24F18N12 — CID 58084879

IUPAC6,7,16,17,26,27-hexakis(trifluoromethyl)-3,5,8,10,13,15,18,20,23,25,28,30-dodecazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),3,5,7,9,12(21),13,15,17,19,23,25,27,29-pentadecaene
SMILESFC(F)(F)c1nc2nc3c4nc5nc(C(F)(F)F)c(C(F)(F)F)nc5nc4c4nc5nc(C(F)(F)F)c(C(F)(F)F)nc5nc4c3nc2nc1C(F)(F)F
InChIInChI=1S/C24F18N12/c25-19(26,27)7-8(20(28,29)30)50-14-13(49-7)43-1-2(44-14)4-6(48-18-17(47-4)53-11(23(37,38)39)12(54-18)24(40,41)42)5-3(1)45-15-16(46-5)52-10(22(34,35)36)9(51-15)21(31,32)33
InChIKeyRISZPLRUJHRXEK-UHFFFAOYSA-N
MW798.31 g/mol
LogP7.46
Rot. Bonds

About 6,7,16,17,26,27-hexakis(trifluoromethyl)-3,5,8,10,13,15,18,20,23,25,28,30-dodecazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),3,5,7,9,12(21),13,15,17,19,23,25,27,29-pentadecaene

6,7,16,17,26,27-hexakis(trifluoromethyl)-3,5,8,10,13,15,18,20,23,25,28,30-dodecazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),3,5,7,9,12(21),13,15,17,19,23,25,27,29-pentadecaene (PubChem CID 58084879) has the molecular formula C24F18N12 and a molecular weight of 798.31 g/mol. Its IUPAC name is 6,7,16,17,26,27-hexakis(trifluoromethyl)-3,5,8,10,13,15,18,20,23,25,28,30-dodecazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),3,5,7,9,12(21),13,15,17,19,23,25,27,29-pentadecaene.

Molecular Properties

Compound Name6,7,16,17,26,27-hexakis(trifluoromethyl)-3,5,8,10,13,15,18,20,23,25,28,30-dodecazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),3,5,7,9,12(21),13,15,17,19,23,25,27,29-pentadecaene
PubChem CID58084879
Molecular FormulaC24F18N12
Molecular Weight798.31 g/mol
Exact Mass798.01
IUPAC Name6,7,16,17,26,27-hexakis(trifluoromethyl)-3,5,8,10,13,15,18,20,23,25,28,30-dodecazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),3,5,7,9,12(21),13,15,17,19,23,25,27,29-pentadecaene
SMILESFC(F)(F)c1nc2nc3c4nc5nc(C(F)(F)F)c(C(F)(F)F)nc5nc4c4nc5nc(C(F)(F)F)c(C(F)(F)F)nc5nc4c3nc2nc1C(F)(F)F
InChIInChI=1S/C24F18N12/c25-19(26,27)7-8(20(28,29)30)50-14-13(49-7)43-1-2(44-14)4-6(48-18-17(47-4)53-11(23(37,38)39)12(54-18)24(40,41)42)5-3(1)45-15-16(46-5)52-10(22(34,35)36)9(51-15)21(31,32)33
InChIKeyRISZPLRUJHRXEK-UHFFFAOYSA-N
XLogP7.46
TPSA154.68 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.31
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6,7,16,17,26,27-hexakis(trifluoromethyl)-3,5,8,10,13,15,18,20,23,25,28,30-dodecazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),3,5,7,9,12(21),13,15,17,19,23,25,27,29-pentadecaene with MolForge

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Related Compounds

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CID 58084934
14,15-diisocyano-6,7,22,23-tetrakis(trifluoromethyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
CID 58084832
4,5,10,11,18,19-hexakis(trifluoromethyl)-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaene
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6,7,16,17-tetrafluoro-25-methyl-27-(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2(11),3,5,7,9,12(21),13,15,17,19,22,24(29),25,27-pentadecaene
CID 58084856
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[5-cyanoimino-2,3,7,8-tetrakis(trifluoromethyl)pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide
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5,6,7,8,15,16,17,18,25,26,27,28-dodecafluoro-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),3,5,7,9,12(21),13,15,17,19,23,25,27,29-pentadecaene
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Frequently Asked Questions

What is the IUPAC name of 6,7,16,17,26,27-hexakis(trifluoromethyl)-3,5,8,10,13,15,18,20,23,25,28,30-dodecazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),3,5,7,9,12(21),13,15,17,19,23,25,27,29-pentadecaene?
The IUPAC name of 6,7,16,17,26,27-hexakis(trifluoromethyl)-3,5,8,10,13,15,18,20,23,25,28,30-dodecazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),3,5,7,9,12(21),13,15,17,19,23,25,27,29-pentadecaene (CID 58084879) is 6,7,16,17,26,27-hexakis(trifluoromethyl)-3,5,8,10,13,15,18,20,23,25,28,30-dodecazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),3,5,7,9,12(21),13,15,17,19,23,25,27,29-pentadecaene.
What is the SMILES notation for 6,7,16,17,26,27-hexakis(trifluoromethyl)-3,5,8,10,13,15,18,20,23,25,28,30-dodecazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),3,5,7,9,12(21),13,15,17,19,23,25,27,29-pentadecaene?
The canonical SMILES for 6,7,16,17,26,27-hexakis(trifluoromethyl)-3,5,8,10,13,15,18,20,23,25,28,30-dodecazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),3,5,7,9,12(21),13,15,17,19,23,25,27,29-pentadecaene is FC(F)(F)c1nc2nc3c4nc5nc(C(F)(F)F)c(C(F)(F)F)nc5nc4c4nc5nc(C(F)(F)F)c(C(F)(F)F)nc5nc4c3nc2nc1C(F)(F)F.
What is the InChIKey of 6,7,16,17,26,27-hexakis(trifluoromethyl)-3,5,8,10,13,15,18,20,23,25,28,30-dodecazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),3,5,7,9,12(21),13,15,17,19,23,25,27,29-pentadecaene?
The InChIKey is RISZPLRUJHRXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24F18N12/c25-19(26,27)7-8(20(28,29)30)50-14-13(49-7)43-1-2(44-14)4-6(48-18-17(47-4)53-11(23(37,38)39)12(54-18)24(40,41)42)5-3(1)45-15-16(46-5)52-10(22(34,35)36)9(51-15)21(31,32)33.
What are the key properties of 6,7,16,17,26,27-hexakis(trifluoromethyl)-3,5,8,10,13,15,18,20,23,25,28,30-dodecazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),3,5,7,9,12(21),13,15,17,19,23,25,27,29-pentadecaene?
6,7,16,17,26,27-hexakis(trifluoromethyl)-3,5,8,10,13,15,18,20,23,25,28,30-dodecazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),3,5,7,9,12(21),13,15,17,19,23,25,27,29-pentadecaene has a molecular weight of 798.31 g/mol, XLogP of 7.46, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,16,17,26,27-hexakis(trifluoromethyl)-3,5,8,10,13,15,18,20,23,25,28,30-dodecazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),3,5,7,9,12(21),13,15,17,19,23,25,27,29-pentadecaene is sourced from PubChem (CID 58084879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).