Molecule:100797: Difference between revisions

InChI	1S/C31H36N3.F6P/c1-4-7-19-32-22-13-10-15-24-28(22)31-29-23(32)14-11-16-25(29)34(21-9-6-3)27-18-12-17-26(30(27)31)33(24)20-8-5-2;1-7(2,3,4,5)6/h10-18H,4-9,19-21H2,1-3H3;/q+1;-1
InChI-Key	DORDHQADTWICIT-UHFFFAOYSA-N
SMILES	C12C3N(CCCC)C4C5[C+]1C1C(N(CCCC)C=5C=CC=4)=CC=CC=1N(CCCC)C=2C=CC=3.[P-](F)(F)(F)(F)(F)F

Revision as of 13:49, 9 January 2024

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@@ Line 8: / Line 8: @@
 |moleculeKey=DORDHQADTWICIT-UHFFFAOYSA-N
 |molOrRxn=
-   -INDIGO-11172313202D
+   -INDIGO-01092413482D
   0  0  0  0  0  0  0  0  0  0 V3000
@@ Line 48: / Line 48: @@
 M  V30 33 C 0.65629 -4.51935 0.0 0
 M  V30 34 C 0.656021 -3.51935 0.0 0
-M  V30 35 P 14.125 -6.75 0.0 0 CHG=-1
+M  V30 35 P 10.1 -8.775 0.0 0 CHG=-1
-M  V30 36 F 14.3838 -7.71593 0.0 0
+M  V30 36 F 10.1 -9.775 0.0 0
-M  V30 37 F 14.8321 -6.04289 0.0 0
+M  V30 37 F 10.966 -8.27499 0.0 0
-M  V30 38 F 13.1591 -6.49118 0.0 0
+M  V30 38 F 9.234 -8.27501 0.0 0
-M  V30 39 F 13.8662 -5.78407 0.0 0
+M  V30 39 F 10.1 -7.775 0.0 0
-M  V30 40 F 15.0909 -7.00882 0.0 0
+M  V30 40 F 10.966 -9.27499 0.0 0
-M  V30 41 F 13.4179 -7.45711 0.0 0
+M  V30 41 F 9.23398 -9.275 0.0 0
 M  V30 END ATOM
 M  V30 BEGIN BOND
@@ Line 105: / Line 105: @@
 M  V30 END CTAB
 M  END
 |smiles=C12C3N(CCCC)C4C5[C+]1C1C(N(CCCC)C=5C=CC=4)=CC=CC=1N(CCCC)C=2C=CC=3.[P-](F)(F)(F)(F)(F)F
 |inchi=1S/C31H36N3.F6P/c1-4-7-19-32-22-13-10-15-24-28(22)31-29-23(32)14-11-16-25(29)34(21-9-6-3)27-18-12-17-26(30(27)31)33(24)20-8-5-2;1-7(2,3,4,5)6/h10-18H,4-9,19-21H2,1-3H3;/q+1;-1