10-(2-chloro-4-fluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2-difluoroethyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2-fluoro-4-methoxyphenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2,3,3,4,4,4-heptafluorobutyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2,3,3,3-pentafluoropropyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2,2-trifluoroethyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one

C146H72ClF42N18O10+9 — CID 160888508

IUPAC10-(2-chloro-4-fluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2-difluoroethyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2-fluoro-4-methoxyphenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2,3,3,4,4,4-heptafluorobutyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2,3,3,3-pentafluoropropyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2,2-trifluoroethyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one
SMILESCOc1ccc(-[n+]2cc3cccc4ccn(c2=O)c43)c(F)c1.O=c1n2ccc3cccc(c[n+]1-c1c(F)c(F)c(-c4c(F)c(F)c(F)c(F)c4F)c(F)c1F)c32.O=c1n2ccc3cccc(c[n+]1-c1c(F)c(F)c(F)c4c(F)c(F)c(F)c(F)c14)c32.O=c1n2ccc3cccc(c[n+]1-c1c(F)c(F)c4c(F)c(F)c(F)c(F)c4c1F)c32.O=c1n2ccc3cccc(c[n+]1-c1ccc(F)cc1Cl)c32.O=c1n2ccc3cccc(c[n+]1CC(F)(F)C(F)(F)C(F)(F)F)c32.O=c1n2ccc3cccc(c[n+]1CC(F)(F)C(F)(F)F)c32.O=c1n2ccc3cccc(c[n+]1CC(F)(F)F)c32.O=c1n2ccc3cccc(c[n+]1CC(F)F)c32
InChIInChI=1S/C22H6F9N2O.2C20H6F7N2O.C17H12FN2O2.C16H9ClFN2O.C14H8F7N2O.C13H8F5N2O.C12H8F3N2O.C12H9F2N2O/c23-11-9(12(24)16(28)17(29)15(11)27)10-13(25)18(30)21(19(31)14(10)26)33-6-8-3-1-2-7-4-5-32(20(7)8)22(33)34;21-11-9-10(12(22)16(26)15(11)25)14(24)19(17(27)13(9)23)29-6-8-3-1-2-7-4-5-28(18(7)8)20(29)30;21-11-9-10(13(23)15(25)14(11)24)19(17(27)16(26)12(9)22)29-6-8-3-1-2-7-4-5-28(18(7)8)20(29)30;1-22-13-5-6-15(14(18)9-13)20-10-12-4-2-3-11-7-8-19(16(11)12)17(20)21;17-13-8-12(18)4-5-14(13)20-9-11-3-1-2-10-6-7-19(15(10)11)16(20)21;15-12(16,13(17,18)14(19,20)21)7-22-6-9-3-1-2-8-4-5-23(10(8)9)11(22)24;14-12(15,13(16,17)18)7-19-6-9-3-1-2-8-4-5-20(10(8)9)11(19)21;13-12(14,15)7-16-6-9-3-1-2-8-4-5-17(10(8)9)11(16)18;13-10(14)7-15-6-9-3-1-2-8-4-5-16(11(8)9)12(15)17/h1-6H;2*1-6H;2-10H,1H3;1-9H;1-6H,7H2;1-6H,7H2;1-6H,7H2;1-6,10H,7H2/q9*+1
InChIKeyPCNAHQQTZSBNAG-UHFFFAOYSA-N
MW3071.67 g/mol
LogP27.52
Rot. Bonds15

About 10-(2-chloro-4-fluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2-difluoroethyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2-fluoro-4-methoxyphenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2,3,3,4,4,4-heptafluorobutyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2,3,3,3-pentafluoropropyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2,2-trifluoroethyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one

10-(2-chloro-4-fluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2-difluoroethyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2-fluoro-4-methoxyphenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2,3,3,4,4,4-heptafluorobutyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2,3,3,3-pentafluoropropyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2,2-trifluoroethyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one (PubChem CID 160888508) has the molecular formula C146H72ClF42N18O10+9 and a molecular weight of 3071.67 g/mol. Its IUPAC name is 10-(2-chloro-4-fluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2-difluoroethyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2-fluoro-4-methoxyphenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2,3,3,4,4,4-heptafluorobutyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2,3,3,3-pentafluoropropyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2,2-trifluoroethyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one.

Molecular Properties

Compound Name10-(2-chloro-4-fluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2-difluoroethyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2-fluoro-4-methoxyphenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2,3,3,4,4,4-heptafluorobutyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2,3,3,3-pentafluoropropyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2,2-trifluoroethyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one
PubChem CID160888508
Molecular FormulaC146H72ClF42N18O10+9
Molecular Weight3071.67 g/mol
Exact Mass3069.46
IUPAC Name10-(2-chloro-4-fluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2-difluoroethyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2-fluoro-4-methoxyphenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2,3,3,4,4,4-heptafluorobutyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2,3,3,3-pentafluoropropyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2,2-trifluoroethyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one
SMILESCOc1ccc(-[n+]2cc3cccc4ccn(c2=O)c43)c(F)c1.O=c1n2ccc3cccc(c[n+]1-c1c(F)c(F)c(-c4c(F)c(F)c(F)c(F)c4F)c(F)c1F)c32.O=c1n2ccc3cccc(c[n+]1-c1c(F)c(F)c(F)c4c(F)c(F)c(F)c(F)c14)c32.O=c1n2ccc3cccc(c[n+]1-c1c(F)c(F)c4c(F)c(F)c(F)c(F)c4c1F)c32.O=c1n2ccc3cccc(c[n+]1-c1ccc(F)cc1Cl)c32.O=c1n2ccc3cccc(c[n+]1CC(F)(F)C(F)(F)C(F)(F)F)c32.O=c1n2ccc3cccc(c[n+]1CC(F)(F)C(F)(F)F)c32.O=c1n2ccc3cccc(c[n+]1CC(F)(F)F)c32.O=c1n2ccc3cccc(c[n+]1CC(F)F)c32
InChIInChI=1S/C22H6F9N2O.2C20H6F7N2O.C17H12FN2O2.C16H9ClFN2O.C14H8F7N2O.C13H8F5N2O.C12H8F3N2O.C12H9F2N2O/c23-11-9(12(24)16(28)17(29)15(11)27)10-13(25)18(30)21(19(31)14(10)26)33-6-8-3-1-2-7-4-5-32(20(7)8)22(33)34;21-11-9-10(12(22)16(26)15(11)25)14(24)19(17(27)13(9)23)29-6-8-3-1-2-7-4-5-28(18(7)8)20(29)30;21-11-9-10(13(23)15(25)14(11)24)19(17(27)16(26)12(9)22)29-6-8-3-1-2-7-4-5-28(18(7)8)20(29)30;1-22-13-5-6-15(14(18)9-13)20-10-12-4-2-3-11-7-8-19(16(11)12)17(20)21;17-13-8-12(18)4-5-14(13)20-9-11-3-1-2-10-6-7-19(15(10)11)16(20)21;15-12(16,13(17,18)14(19,20)21)7-22-6-9-3-1-2-8-4-5-23(10(8)9)11(22)24;14-12(15,13(16,17)18)7-19-6-9-3-1-2-8-4-5-20(10(8)9)11(19)21;13-12(14,15)7-16-6-9-3-1-2-8-4-5-17(10(8)9)11(16)18;13-10(14)7-15-6-9-3-1-2-8-4-5-16(11(8)9)12(15)17/h1-6H;2*1-6H;2-10H,1H3;1-9H;1-6H,7H2;1-6H,7H2;1-6H,7H2;1-6,10H,7H2/q9*+1
InChIKeyPCNAHQQTZSBNAG-UHFFFAOYSA-N
XLogP27.52
TPSA237.47 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms217
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003071.67
LogP ≤ 527.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 10-(2-chloro-4-fluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2-difluoroethyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2-fluoro-4-methoxyphenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2,3,3,4,4,4-heptafluorobutyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2,3,3,3-pentafluoropropyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2,2-trifluoroethyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(2-chloro-4-fluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2-difluoroethyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2-fluoro-4-methoxyphenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2,3,3,4,4,4-heptafluorobutyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2,3,3,3-pentafluoropropyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2,2-trifluoroethyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one?
The IUPAC name of 10-(2-chloro-4-fluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2-difluoroethyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2-fluoro-4-methoxyphenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2,3,3,4,4,4-heptafluorobutyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2,3,3,3-pentafluoropropyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2,2-trifluoroethyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one (CID 160888508) is 10-(2-chloro-4-fluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2-difluoroethyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2-fluoro-4-methoxyphenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2,3,3,4,4,4-heptafluorobutyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2,3,3,3-pentafluoropropyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2,2-trifluoroethyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one.
What is the SMILES notation for 10-(2-chloro-4-fluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2-difluoroethyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2-fluoro-4-methoxyphenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2,3,3,4,4,4-heptafluorobutyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2,3,3,3-pentafluoropropyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2,2-trifluoroethyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one?
The canonical SMILES for 10-(2-chloro-4-fluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2-difluoroethyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2-fluoro-4-methoxyphenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2,3,3,4,4,4-heptafluorobutyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2,3,3,3-pentafluoropropyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2,2-trifluoroethyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one is COc1ccc(-[n+]2cc3cccc4ccn(c2=O)c43)c(F)c1.O=c1n2ccc3cccc(c[n+]1-c1c(F)c(F)c(-c4c(F)c(F)c(F)c(F)c4F)c(F)c1F)c32.O=c1n2ccc3cccc(c[n+]1-c1c(F)c(F)c(F)c4c(F)c(F)c(F)c(F)c14)c32.O=c1n2ccc3cccc(c[n+]1-c1c(F)c(F)c4c(F)c(F)c(F)c(F)c4c1F)c32.O=c1n2ccc3cccc(c[n+]1-c1ccc(F)cc1Cl)c32.O=c1n2ccc3cccc(c[n+]1CC(F)(F)C(F)(F)C(F)(F)F)c32.O=c1n2ccc3cccc(c[n+]1CC(F)(F)C(F)(F)F)c32.O=c1n2ccc3cccc(c[n+]1CC(F)(F)F)c32.O=c1n2ccc3cccc(c[n+]1CC(F)F)c32.
What is the InChIKey of 10-(2-chloro-4-fluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2-difluoroethyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2-fluoro-4-methoxyphenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2,3,3,4,4,4-heptafluorobutyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2,3,3,3-pentafluoropropyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2,2-trifluoroethyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one?
The InChIKey is PCNAHQQTZSBNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H6F9N2O.2C20H6F7N2O.C17H12FN2O2.C16H9ClFN2O.C14H8F7N2O.C13H8F5N2O.C12H8F3N2O.C12H9F2N2O/c23-11-9(12(24)16(28)17(29)15(11)27)10-13(25)18(30)21(19(31)14(10)26)33-6-8-3-1-2-7-4-5-32(20(7)8)22(33)34;21-11-9-10(12(22)16(26)15(11)25)14(24)19(17(27)13(9)23)29-6-8-3-1-2-7-4-5-28(18(7)8)20(29)30;21-11-9-10(13(23)15(25)14(11)24)19(17(27)16(26)12(9)22)29-6-8-3-1-2-7-4-5-28(18(7)8)20(29)30;1-22-13-5-6-15(14(18)9-13)20-10-12-4-2-3-11-7-8-19(16(11)12)17(20)21;17-13-8-12(18)4-5-14(13)20-9-11-3-1-2-10-6-7-19(15(10)11)16(20)21;15-12(16,13(17,18)14(19,20)21)7-22-6-9-3-1-2-8-4-5-23(10(8)9)11(22)24;14-12(15,13(16,17)18)7-19-6-9-3-1-2-8-4-5-20(10(8)9)11(19)21;13-12(14,15)7-16-6-9-3-1-2-8-4-5-17(10(8)9)11(16)18;13-10(14)7-15-6-9-3-1-2-8-4-5-16(11(8)9)12(15)17/h1-6H;2*1-6H;2-10H,1H3;1-9H;1-6H,7H2;1-6H,7H2;1-6H,7H2;1-6,10H,7H2/q9*+1.
What are the key properties of 10-(2-chloro-4-fluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2-difluoroethyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2-fluoro-4-methoxyphenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2,3,3,4,4,4-heptafluorobutyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2,3,3,3-pentafluoropropyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2,2-trifluoroethyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one?
10-(2-chloro-4-fluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2-difluoroethyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2-fluoro-4-methoxyphenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2,3,3,4,4,4-heptafluorobutyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2,3,3,3-pentafluoropropyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2,2-trifluoroethyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one has a molecular weight of 3071.67 g/mol, XLogP of 27.52, 15 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-chloro-4-fluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2-difluoroethyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2-fluoro-4-methoxyphenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2,3,3,4,4,4-heptafluorobutyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2,3,3,3-pentafluoropropyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one;10-(2,2,2-trifluoroethyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-11-one is sourced from PubChem (CID 160888508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).