3,11-difluoro-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-difluoro-3,11-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-dinitro-3,11-bis(trifluoromethyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;3,11-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5-methyl-3,11-dinitro-13-(trifluoromethyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;3-N,3-N,11-N,11-N-tetramethyl-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-3,11-diamine;3,5,11,13-tetranitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene

C128H99F13N36O36 — CID 157490929

IUPAC3,11-difluoro-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-difluoro-3,11-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-dinitro-3,11-bis(trifluoromethyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;3,11-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5-methyl-3,11-dinitro-13-(trifluoromethyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;3-N,3-N,11-N,11-N-tetramethyl-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-3,11-diamine;3,5,11,13-tetranitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
SMILESCN(C)c1cc([N+](=O)[O-])cc2c1N1Cc3cc([N+](=O)[O-])cc(N(C)C)c3N(C2)C1.Cc1cc2c(c([N+](=O)[O-])c1)N1Cc3cc(C(F)(F)F)cc([N+](=O)[O-])c3N(C2)C1.O=[N+]([O-])c1cc(F)c2c(c1)CN1CN2Cc2cc([N+](=O)[O-])cc(F)c21.O=[N+]([O-])c1cc(F)cc2c1N1Cc3cc(F)cc([N+](=O)[O-])c3N(C2)C1.O=[N+]([O-])c1cc2c(c(C(F)(F)F)c1)N1Cc3cc([N+](=O)[O-])cc(C(F)(F)F)c3N(C2)C1.O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)N1Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3N(C2)C1.O=[N+]([O-])c1ccc2c(c1)CN1CN2Cc2cc([N+](=O)[O-])ccc21.O=[N+]([O-])c1cccc2c1N1Cc3cccc([N+](=O)[O-])c3N(C2)C1
InChIInChI=1S/C19H22N6O4.C17H10F6N4O4.C17H13F3N4O4.2C15H10F2N4O4.C15H10N6O8.2C15H12N4O4/c1-20(2)16-7-14(24(26)27)5-12-9-23-11-22(18(12)16)10-13-6-15(25(28)29)8-17(19(13)23)21(3)4;18-16(19,20)12-3-10(26(28)29)1-8-5-24-7-25(14(8)12)6-9-2-11(27(30)31)4-13(15(9)24)17(21,22)23;1-9-2-10-6-21-8-22(15(10)13(3-9)23(25)26)7-11-4-12(17(18,19)20)5-14(16(11)21)24(27)28;16-12-3-10(20(22)23)1-8-5-18-7-19(14(8)12)6-9-2-11(21(24)25)4-13(17)15(9)18;16-10-1-8-5-18-7-19(14(8)12(3-10)20(22)23)6-9-2-11(17)4-13(15(9)18)21(24)25;22-18(23)10-1-8-5-16-7-17(14(8)12(3-10)20(26)27)6-9-2-11(19(24)25)4-13(15(9)16)21(28)29;20-18(21)12-1-3-14-10(5-12)7-17-9-16(14)8-11-6-13(19(22)23)2-4-15(11)17;20-18(21)12-5-1-3-10-7-16-9-17(14(10)12)8-11-4-2-6-13(15(11)16)19(22)23/h5-8H,9-11H2,1-4H3;1-4H,5-7H2;2-5H,6-8H2,1H3;2*1-4H,5-7H2;1-4H,5-7H2;2*1-6H,7-9H2
InChIKeyBXGMIWODQXHZTE-UHFFFAOYSA-N
MW2964.39 g/mol
LogP26.28
Rot. Bonds20

About 3,11-difluoro-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-difluoro-3,11-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-dinitro-3,11-bis(trifluoromethyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;3,11-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5-methyl-3,11-dinitro-13-(trifluoromethyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;3-N,3-N,11-N,11-N-tetramethyl-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-3,11-diamine;3,5,11,13-tetranitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene

3,11-difluoro-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-difluoro-3,11-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-dinitro-3,11-bis(trifluoromethyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;3,11-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5-methyl-3,11-dinitro-13-(trifluoromethyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;3-N,3-N,11-N,11-N-tetramethyl-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-3,11-diamine;3,5,11,13-tetranitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene (PubChem CID 157490929) has the molecular formula C128H99F13N36O36 and a molecular weight of 2964.39 g/mol. Its IUPAC name is 3,11-difluoro-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-difluoro-3,11-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-dinitro-3,11-bis(trifluoromethyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;3,11-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5-methyl-3,11-dinitro-13-(trifluoromethyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;3-N,3-N,11-N,11-N-tetramethyl-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-3,11-diamine;3,5,11,13-tetranitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene.

Molecular Properties

Compound Name3,11-difluoro-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-difluoro-3,11-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-dinitro-3,11-bis(trifluoromethyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;3,11-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5-methyl-3,11-dinitro-13-(trifluoromethyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;3-N,3-N,11-N,11-N-tetramethyl-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-3,11-diamine;3,5,11,13-tetranitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
PubChem CID157490929
Molecular FormulaC128H99F13N36O36
Molecular Weight2964.39 g/mol
Exact Mass2962.68
IUPAC Name3,11-difluoro-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-difluoro-3,11-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-dinitro-3,11-bis(trifluoromethyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;3,11-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5-methyl-3,11-dinitro-13-(trifluoromethyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;3-N,3-N,11-N,11-N-tetramethyl-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-3,11-diamine;3,5,11,13-tetranitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
SMILESCN(C)c1cc([N+](=O)[O-])cc2c1N1Cc3cc([N+](=O)[O-])cc(N(C)C)c3N(C2)C1.Cc1cc2c(c([N+](=O)[O-])c1)N1Cc3cc(C(F)(F)F)cc([N+](=O)[O-])c3N(C2)C1.O=[N+]([O-])c1cc(F)c2c(c1)CN1CN2Cc2cc([N+](=O)[O-])cc(F)c21.O=[N+]([O-])c1cc(F)cc2c1N1Cc3cc(F)cc([N+](=O)[O-])c3N(C2)C1.O=[N+]([O-])c1cc2c(c(C(F)(F)F)c1)N1Cc3cc([N+](=O)[O-])cc(C(F)(F)F)c3N(C2)C1.O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)N1Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3N(C2)C1.O=[N+]([O-])c1ccc2c(c1)CN1CN2Cc2cc([N+](=O)[O-])ccc21.O=[N+]([O-])c1cccc2c1N1Cc3cccc([N+](=O)[O-])c3N(C2)C1
InChIInChI=1S/C19H22N6O4.C17H10F6N4O4.C17H13F3N4O4.2C15H10F2N4O4.C15H10N6O8.2C15H12N4O4/c1-20(2)16-7-14(24(26)27)5-12-9-23-11-22(18(12)16)10-13-6-15(25(28)29)8-17(19(13)23)21(3)4;18-16(19,20)12-3-10(26(28)29)1-8-5-24-7-25(14(8)12)6-9-2-11(27(30)31)4-13(15(9)24)17(21,22)23;1-9-2-10-6-21-8-22(15(10)13(3-9)23(25)26)7-11-4-12(17(18,19)20)5-14(16(11)21)24(27)28;16-12-3-10(20(22)23)1-8-5-18-7-19(14(8)12)6-9-2-11(21(24)25)4-13(17)15(9)18;16-10-1-8-5-18-7-19(14(8)12(3-10)20(22)23)6-9-2-11(17)4-13(15(9)18)21(24)25;22-18(23)10-1-8-5-16-7-17(14(8)12(3-10)20(26)27)6-9-2-11(19(24)25)4-13(15(9)16)21(28)29;20-18(21)12-1-3-14-10(5-12)7-17-9-16(14)8-11-6-13(19(22)23)2-4-15(11)17;20-18(21)12-5-1-3-10-7-16-9-17(14(10)12)8-11-4-2-6-13(15(11)16)19(22)23/h5-8H,9-11H2,1-4H3;1-4H,5-7H2;2-5H,6-8H2,1H3;2*1-4H,5-7H2;1-4H,5-7H2;2*1-6H,7-9H2
InChIKeyBXGMIWODQXHZTE-UHFFFAOYSA-N
XLogP26.28
TPSA834.84 Ų
H-Bond Donors
H-Bond Acceptors54
Rotatable Bonds20
Heavy Atoms213
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002964.39
LogP ≤ 526.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1054

Analyze 3,11-difluoro-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-difluoro-3,11-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-dinitro-3,11-bis(trifluoromethyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;3,11-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5-methyl-3,11-dinitro-13-(trifluoromethyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;3-N,3-N,11-N,11-N-tetramethyl-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-3,11-diamine;3,5,11,13-tetranitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,11-difluoro-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-difluoro-3,11-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-dinitro-3,11-bis(trifluoromethyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;3,11-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5-methyl-3,11-dinitro-13-(trifluoromethyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;3-N,3-N,11-N,11-N-tetramethyl-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-3,11-diamine;3,5,11,13-tetranitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
The IUPAC name of 3,11-difluoro-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-difluoro-3,11-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-dinitro-3,11-bis(trifluoromethyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;3,11-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5-methyl-3,11-dinitro-13-(trifluoromethyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;3-N,3-N,11-N,11-N-tetramethyl-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-3,11-diamine;3,5,11,13-tetranitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene (CID 157490929) is 3,11-difluoro-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-difluoro-3,11-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-dinitro-3,11-bis(trifluoromethyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;3,11-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5-methyl-3,11-dinitro-13-(trifluoromethyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;3-N,3-N,11-N,11-N-tetramethyl-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-3,11-diamine;3,5,11,13-tetranitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene.
What is the SMILES notation for 3,11-difluoro-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-difluoro-3,11-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-dinitro-3,11-bis(trifluoromethyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;3,11-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5-methyl-3,11-dinitro-13-(trifluoromethyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;3-N,3-N,11-N,11-N-tetramethyl-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-3,11-diamine;3,5,11,13-tetranitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
The canonical SMILES for 3,11-difluoro-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-difluoro-3,11-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-dinitro-3,11-bis(trifluoromethyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;3,11-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5-methyl-3,11-dinitro-13-(trifluoromethyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;3-N,3-N,11-N,11-N-tetramethyl-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-3,11-diamine;3,5,11,13-tetranitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene is CN(C)c1cc([N+](=O)[O-])cc2c1N1Cc3cc([N+](=O)[O-])cc(N(C)C)c3N(C2)C1.Cc1cc2c(c([N+](=O)[O-])c1)N1Cc3cc(C(F)(F)F)cc([N+](=O)[O-])c3N(C2)C1.O=[N+]([O-])c1cc(F)c2c(c1)CN1CN2Cc2cc([N+](=O)[O-])cc(F)c21.O=[N+]([O-])c1cc(F)cc2c1N1Cc3cc(F)cc([N+](=O)[O-])c3N(C2)C1.O=[N+]([O-])c1cc2c(c(C(F)(F)F)c1)N1Cc3cc([N+](=O)[O-])cc(C(F)(F)F)c3N(C2)C1.O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)N1Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3N(C2)C1.O=[N+]([O-])c1ccc2c(c1)CN1CN2Cc2cc([N+](=O)[O-])ccc21.O=[N+]([O-])c1cccc2c1N1Cc3cccc([N+](=O)[O-])c3N(C2)C1.
What is the InChIKey of 3,11-difluoro-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-difluoro-3,11-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-dinitro-3,11-bis(trifluoromethyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;3,11-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5-methyl-3,11-dinitro-13-(trifluoromethyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;3-N,3-N,11-N,11-N-tetramethyl-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-3,11-diamine;3,5,11,13-tetranitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
The InChIKey is BXGMIWODQXHZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O4.C17H10F6N4O4.C17H13F3N4O4.2C15H10F2N4O4.C15H10N6O8.2C15H12N4O4/c1-20(2)16-7-14(24(26)27)5-12-9-23-11-22(18(12)16)10-13-6-15(25(28)29)8-17(19(13)23)21(3)4;18-16(19,20)12-3-10(26(28)29)1-8-5-24-7-25(14(8)12)6-9-2-11(27(30)31)4-13(15(9)24)17(21,22)23;1-9-2-10-6-21-8-22(15(10)13(3-9)23(25)26)7-11-4-12(17(18,19)20)5-14(16(11)21)24(27)28;16-12-3-10(20(22)23)1-8-5-18-7-19(14(8)12)6-9-2-11(21(24)25)4-13(17)15(9)18;16-10-1-8-5-18-7-19(14(8)12(3-10)20(22)23)6-9-2-11(17)4-13(15(9)18)21(24)25;22-18(23)10-1-8-5-16-7-17(14(8)12(3-10)20(26)27)6-9-2-11(19(24)25)4-13(15(9)16)21(28)29;20-18(21)12-1-3-14-10(5-12)7-17-9-16(14)8-11-6-13(19(22)23)2-4-15(11)17;20-18(21)12-5-1-3-10-7-16-9-17(14(10)12)8-11-4-2-6-13(15(11)16)19(22)23/h5-8H,9-11H2,1-4H3;1-4H,5-7H2;2-5H,6-8H2,1H3;2*1-4H,5-7H2;1-4H,5-7H2;2*1-6H,7-9H2.
What are the key properties of 3,11-difluoro-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-difluoro-3,11-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-dinitro-3,11-bis(trifluoromethyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;3,11-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5-methyl-3,11-dinitro-13-(trifluoromethyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;3-N,3-N,11-N,11-N-tetramethyl-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-3,11-diamine;3,5,11,13-tetranitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
3,11-difluoro-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-difluoro-3,11-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-dinitro-3,11-bis(trifluoromethyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;3,11-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5-methyl-3,11-dinitro-13-(trifluoromethyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;3-N,3-N,11-N,11-N-tetramethyl-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-3,11-diamine;3,5,11,13-tetranitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene has a molecular weight of 2964.39 g/mol, XLogP of 26.28, 20 rotatable bonds, 0 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-difluoro-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-difluoro-3,11-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-dinitro-3,11-bis(trifluoromethyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;3,11-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5-methyl-3,11-dinitro-13-(trifluoromethyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;3-N,3-N,11-N,11-N-tetramethyl-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-3,11-diamine;3,5,11,13-tetranitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene is sourced from PubChem (CID 157490929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).