19,21-dimethyl-20-(5-phenylfuran-2-yl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18(23),19,21-undecaene;14,16-diphenyl-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene;3-(12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7,9,11(32),13(30),14,16(31),17,19,21,24,26,28-tetradecaen-8-yl)dibenzothiophene 5,5-dioxide;19-[(E)-2-phenylethenyl]-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene;15-phenyl-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene;10-phenyl-12-oxa-6,18-diaza-2,29-diazonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-2,4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tetradecaene;10-phenyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;21-(5-phenylthiophen-2-yl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18(23),19,21-undecaene

C258H161N27O11S2+16 — CID 157218456

IUPAC19,21-dimethyl-20-(5-phenylfuran-2-yl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18(23),19,21-undecaene;14,16-diphenyl-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene;3-(12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7,9,11(32),13(30),14,16(31),17,19,21,24,26,28-tetradecaen-8-yl)dibenzothiophene 5,5-dioxide;19-[(E)-2-phenylethenyl]-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene;15-phenyl-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene;10-phenyl-12-oxa-6,18-diaza-2,29-diazonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-2,4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tetradecaene;10-phenyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;21-(5-phenylthiophen-2-yl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18(23),19,21-undecaene
SMILESC(=C/c1ccc[n+]2c1-c1cccc3c1C21c2c(cccc2-n2ccc[n+]21)O3)\c1ccccc1.Cc1c[n+]2c(c(C)c1-c1ccc(-c3ccccc3)o1)-c1cccc3c1C21c2c(cccc2-n2ccc[n+]21)O3.O=S1(=O)c2ccccc2-c2ccc(-c3ccc4c5c3-n3ccc[n+]3C53c5c(ccc6c7ccccc7n(c56)-c5cccc[n+]53)O4)cc21.c1ccc(-c2cc(-c3ccccc3)c3c4c2Oc2cccc5c2C4([n+]2ccccc2-3)[n+]2cccn2-5)cc1.c1ccc(-c2cc3c4c(c2)-c2cccc[n+]2C42c4c(cccc4-n4ccc[n+]42)O3)cc1.c1ccc(-c2ccc(-c3ccc4[n+](c3)C35c6c(cccc6-4)Oc4cccc(c43)-n3ccc[n+]35)s2)cc1.c1ccc(-c2ccc3c4c2Oc2ccc5c6ccccc6n6c5c2C4([n+]2ccccc2-6)[n+]2cccn2-3)cc1.c1ccc(-c2ccc3c4c2Oc2cccc5c2C4([n+]2cccc4c6ccccc6n-5c42)[n+]2cccn2-3)cc1
InChIInChI=1S/C39H22N4O3S.2C33H20N4O.C33H23N3O2.C33H21N3O.C31H19N3OS.C29H19N3O.C27H17N3O/c44-47(45)32-11-4-2-9-26(32)27-14-13-23(22-33(27)47)24-15-17-30-35-37(24)41-20-7-21-42(41)39(35)36-31(46-30)18-16-28-25-8-1-3-10-29(25)43(38(28)36)34-12-5-6-19-40(34)39;1-2-9-21(10-3-1)22-16-17-26-30-31(22)38-28-15-6-14-27-29(28)33(30,36-20-8-19-35(26)36)34-18-7-12-24-23-11-4-5-13-25(23)37(27)32(24)34;1-2-9-21(10-3-1)22-14-16-26-29-32(22)38-27-17-15-24-23-11-4-5-12-25(23)37-28-13-6-7-18-34(28)33(29,30(27)31(24)37)36-20-8-19-35(26)36;1-20-19-34-32(21(2)29(20)26-16-15-25(37-26)22-9-4-3-5-10-22)23-11-6-13-27-30(23)33(34)31-24(12-7-14-28(31)38-27)35-17-8-18-36(33)35;1-3-11-22(12-4-1)24-21-25(23-13-5-2-6-14-23)32-31-29(24)26-15-7-8-18-34(26)33(31)30-27(16-9-17-28(30)37-32)35-19-10-20-36(33)35;1-2-7-20(8-3-1)27-15-16-28(36-27)21-13-14-23-22-9-4-11-25-29(22)31(32(23)19-21)30-24(10-5-12-26(30)35-25)33-17-6-18-34(31)33;1-2-8-20(9-3-1)15-16-21-10-6-17-30-28(21)22-11-4-13-24-26(22)29(30)27-23(12-5-14-25(27)33-24)31-18-7-19-32(29)31;1-2-8-18(9-3-1)19-16-20-21-10-4-5-13-28(21)27-25(20)24(17-19)31-23-12-6-11-22(26(23)27)29-14-7-15-30(27)29/h1-22H;2*1-20H;3-19H,1-2H3;1-21H;1-19H;1-19H;1-17H/q8*+2/b;;;;;;16-15+;
InChIKeyGKSCDOFYSGYKFU-TYDDLLBCSA-N
MW3879.44 g/mol
LogP46.21
Rot. Bonds12

About 19,21-dimethyl-20-(5-phenylfuran-2-yl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18(23),19,21-undecaene;14,16-diphenyl-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene;3-(12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7,9,11(32),13(30),14,16(31),17,19,21,24,26,28-tetradecaen-8-yl)dibenzothiophene 5,5-dioxide;19-[(E)-2-phenylethenyl]-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene;15-phenyl-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene;10-phenyl-12-oxa-6,18-diaza-2,29-diazonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-2,4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tetradecaene;10-phenyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;21-(5-phenylthiophen-2-yl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18(23),19,21-undecaene

19,21-dimethyl-20-(5-phenylfuran-2-yl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18(23),19,21-undecaene;14,16-diphenyl-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene;3-(12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7,9,11(32),13(30),14,16(31),17,19,21,24,26,28-tetradecaen-8-yl)dibenzothiophene 5,5-dioxide;19-[(E)-2-phenylethenyl]-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene;15-phenyl-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene;10-phenyl-12-oxa-6,18-diaza-2,29-diazonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-2,4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tetradecaene;10-phenyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;21-(5-phenylthiophen-2-yl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18(23),19,21-undecaene (PubChem CID 157218456) has the molecular formula C258H161N27O11S2+16 and a molecular weight of 3879.44 g/mol. Its IUPAC name is 19,21-dimethyl-20-(5-phenylfuran-2-yl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18(23),19,21-undecaene;14,16-diphenyl-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene;3-(12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7,9,11(32),13(30),14,16(31),17,19,21,24,26,28-tetradecaen-8-yl)dibenzothiophene 5,5-dioxide;19-[(E)-2-phenylethenyl]-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene;15-phenyl-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene;10-phenyl-12-oxa-6,18-diaza-2,29-diazonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-2,4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tetradecaene;10-phenyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;21-(5-phenylthiophen-2-yl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18(23),19,21-undecaene.

Molecular Properties

Compound Name19,21-dimethyl-20-(5-phenylfuran-2-yl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18(23),19,21-undecaene;14,16-diphenyl-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene;3-(12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7,9,11(32),13(30),14,16(31),17,19,21,24,26,28-tetradecaen-8-yl)dibenzothiophene 5,5-dioxide;19-[(E)-2-phenylethenyl]-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene;15-phenyl-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene;10-phenyl-12-oxa-6,18-diaza-2,29-diazonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-2,4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tetradecaene;10-phenyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;21-(5-phenylthiophen-2-yl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18(23),19,21-undecaene
PubChem CID157218456
Molecular FormulaC258H161N27O11S2+16
Molecular Weight3879.44 g/mol
Exact Mass3876.22
IUPAC Name19,21-dimethyl-20-(5-phenylfuran-2-yl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18(23),19,21-undecaene;14,16-diphenyl-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene;3-(12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7,9,11(32),13(30),14,16(31),17,19,21,24,26,28-tetradecaen-8-yl)dibenzothiophene 5,5-dioxide;19-[(E)-2-phenylethenyl]-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene;15-phenyl-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene;10-phenyl-12-oxa-6,18-diaza-2,29-diazonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-2,4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tetradecaene;10-phenyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;21-(5-phenylthiophen-2-yl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18(23),19,21-undecaene
SMILESC(=C/c1ccc[n+]2c1-c1cccc3c1C21c2c(cccc2-n2ccc[n+]21)O3)\c1ccccc1.Cc1c[n+]2c(c(C)c1-c1ccc(-c3ccccc3)o1)-c1cccc3c1C21c2c(cccc2-n2ccc[n+]21)O3.O=S1(=O)c2ccccc2-c2ccc(-c3ccc4c5c3-n3ccc[n+]3C53c5c(ccc6c7ccccc7n(c56)-c5cccc[n+]53)O4)cc21.c1ccc(-c2cc(-c3ccccc3)c3c4c2Oc2cccc5c2C4([n+]2ccccc2-3)[n+]2cccn2-5)cc1.c1ccc(-c2cc3c4c(c2)-c2cccc[n+]2C42c4c(cccc4-n4ccc[n+]42)O3)cc1.c1ccc(-c2ccc(-c3ccc4[n+](c3)C35c6c(cccc6-4)Oc4cccc(c43)-n3ccc[n+]35)s2)cc1.c1ccc(-c2ccc3c4c2Oc2ccc5c6ccccc6n6c5c2C4([n+]2ccccc2-6)[n+]2cccn2-3)cc1.c1ccc(-c2ccc3c4c2Oc2cccc5c2C4([n+]2cccc4c6ccccc6n-5c42)[n+]2cccn2-3)cc1
InChIInChI=1S/C39H22N4O3S.2C33H20N4O.C33H23N3O2.C33H21N3O.C31H19N3OS.C29H19N3O.C27H17N3O/c44-47(45)32-11-4-2-9-26(32)27-14-13-23(22-33(27)47)24-15-17-30-35-37(24)41-20-7-21-42(41)39(35)36-31(46-30)18-16-28-25-8-1-3-10-29(25)43(38(28)36)34-12-5-6-19-40(34)39;1-2-9-21(10-3-1)22-16-17-26-30-31(22)38-28-15-6-14-27-29(28)33(30,36-20-8-19-35(26)36)34-18-7-12-24-23-11-4-5-13-25(23)37(27)32(24)34;1-2-9-21(10-3-1)22-14-16-26-29-32(22)38-27-17-15-24-23-11-4-5-12-25(23)37-28-13-6-7-18-34(28)33(29,30(27)31(24)37)36-20-8-19-35(26)36;1-20-19-34-32(21(2)29(20)26-16-15-25(37-26)22-9-4-3-5-10-22)23-11-6-13-27-30(23)33(34)31-24(12-7-14-28(31)38-27)35-17-8-18-36(33)35;1-3-11-22(12-4-1)24-21-25(23-13-5-2-6-14-23)32-31-29(24)26-15-7-8-18-34(26)33(31)30-27(16-9-17-28(30)37-32)35-19-10-20-36(33)35;1-2-7-20(8-3-1)27-15-16-28(36-27)21-13-14-23-22-9-4-11-25-29(22)31(32(23)19-21)30-24(10-5-12-26(30)35-25)33-17-6-18-34(31)33;1-2-8-20(9-3-1)15-16-21-10-6-17-30-28(21)22-11-4-13-24-26(22)29(30)27-23(12-5-14-25(27)33-24)31-18-7-19-32(29)31;1-2-8-18(9-3-1)19-16-20-21-10-4-5-13-28(21)27-25(20)24(17-19)31-23-12-6-11-22(26(23)27)29-14-7-15-30(27)29/h1-22H;2*1-20H;3-19H,1-2H3;1-21H;1-19H;1-19H;1-17H/q8*+2/b;;;;;;16-15+;
InChIKeyGKSCDOFYSGYKFU-TYDDLLBCSA-N
XLogP46.21
TPSA237.43 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds12
Heavy Atoms298
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003879.44
LogP ≤ 546.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Analyze 19,21-dimethyl-20-(5-phenylfuran-2-yl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18(23),19,21-undecaene;14,16-diphenyl-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene;3-(12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7,9,11(32),13(30),14,16(31),17,19,21,24,26,28-tetradecaen-8-yl)dibenzothiophene 5,5-dioxide;19-[(E)-2-phenylethenyl]-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene;15-phenyl-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene;10-phenyl-12-oxa-6,18-diaza-2,29-diazonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-2,4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tetradecaene;10-phenyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;21-(5-phenylthiophen-2-yl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18(23),19,21-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19,21-dimethyl-20-(5-phenylfuran-2-yl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18(23),19,21-undecaene;14,16-diphenyl-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene;3-(12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7,9,11(32),13(30),14,16(31),17,19,21,24,26,28-tetradecaen-8-yl)dibenzothiophene 5,5-dioxide;19-[(E)-2-phenylethenyl]-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene;15-phenyl-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene;10-phenyl-12-oxa-6,18-diaza-2,29-diazonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-2,4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tetradecaene;10-phenyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;21-(5-phenylthiophen-2-yl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18(23),19,21-undecaene?
The IUPAC name of 19,21-dimethyl-20-(5-phenylfuran-2-yl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18(23),19,21-undecaene;14,16-diphenyl-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene;3-(12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7,9,11(32),13(30),14,16(31),17,19,21,24,26,28-tetradecaen-8-yl)dibenzothiophene 5,5-dioxide;19-[(E)-2-phenylethenyl]-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene;15-phenyl-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene;10-phenyl-12-oxa-6,18-diaza-2,29-diazonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-2,4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tetradecaene;10-phenyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;21-(5-phenylthiophen-2-yl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18(23),19,21-undecaene (CID 157218456) is 19,21-dimethyl-20-(5-phenylfuran-2-yl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18(23),19,21-undecaene;14,16-diphenyl-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene;3-(12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7,9,11(32),13(30),14,16(31),17,19,21,24,26,28-tetradecaen-8-yl)dibenzothiophene 5,5-dioxide;19-[(E)-2-phenylethenyl]-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene;15-phenyl-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene;10-phenyl-12-oxa-6,18-diaza-2,29-diazonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-2,4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tetradecaene;10-phenyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;21-(5-phenylthiophen-2-yl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18(23),19,21-undecaene.
What is the SMILES notation for 19,21-dimethyl-20-(5-phenylfuran-2-yl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18(23),19,21-undecaene;14,16-diphenyl-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene;3-(12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7,9,11(32),13(30),14,16(31),17,19,21,24,26,28-tetradecaen-8-yl)dibenzothiophene 5,5-dioxide;19-[(E)-2-phenylethenyl]-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene;15-phenyl-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene;10-phenyl-12-oxa-6,18-diaza-2,29-diazonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-2,4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tetradecaene;10-phenyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;21-(5-phenylthiophen-2-yl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18(23),19,21-undecaene?
The canonical SMILES for 19,21-dimethyl-20-(5-phenylfuran-2-yl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18(23),19,21-undecaene;14,16-diphenyl-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene;3-(12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7,9,11(32),13(30),14,16(31),17,19,21,24,26,28-tetradecaen-8-yl)dibenzothiophene 5,5-dioxide;19-[(E)-2-phenylethenyl]-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene;15-phenyl-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene;10-phenyl-12-oxa-6,18-diaza-2,29-diazonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-2,4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tetradecaene;10-phenyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;21-(5-phenylthiophen-2-yl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18(23),19,21-undecaene is C(=C/c1ccc[n+]2c1-c1cccc3c1C21c2c(cccc2-n2ccc[n+]21)O3)\c1ccccc1.Cc1c[n+]2c(c(C)c1-c1ccc(-c3ccccc3)o1)-c1cccc3c1C21c2c(cccc2-n2ccc[n+]21)O3.O=S1(=O)c2ccccc2-c2ccc(-c3ccc4c5c3-n3ccc[n+]3C53c5c(ccc6c7ccccc7n(c56)-c5cccc[n+]53)O4)cc21.c1ccc(-c2cc(-c3ccccc3)c3c4c2Oc2cccc5c2C4([n+]2ccccc2-3)[n+]2cccn2-5)cc1.c1ccc(-c2cc3c4c(c2)-c2cccc[n+]2C42c4c(cccc4-n4ccc[n+]42)O3)cc1.c1ccc(-c2ccc(-c3ccc4[n+](c3)C35c6c(cccc6-4)Oc4cccc(c43)-n3ccc[n+]35)s2)cc1.c1ccc(-c2ccc3c4c2Oc2ccc5c6ccccc6n6c5c2C4([n+]2ccccc2-6)[n+]2cccn2-3)cc1.c1ccc(-c2ccc3c4c2Oc2cccc5c2C4([n+]2cccc4c6ccccc6n-5c42)[n+]2cccn2-3)cc1.
What is the InChIKey of 19,21-dimethyl-20-(5-phenylfuran-2-yl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18(23),19,21-undecaene;14,16-diphenyl-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene;3-(12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7,9,11(32),13(30),14,16(31),17,19,21,24,26,28-tetradecaen-8-yl)dibenzothiophene 5,5-dioxide;19-[(E)-2-phenylethenyl]-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene;15-phenyl-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene;10-phenyl-12-oxa-6,18-diaza-2,29-diazonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-2,4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tetradecaene;10-phenyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;21-(5-phenylthiophen-2-yl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18(23),19,21-undecaene?
The InChIKey is GKSCDOFYSGYKFU-TYDDLLBCSA-N. The full InChI is InChI=1S/C39H22N4O3S.2C33H20N4O.C33H23N3O2.C33H21N3O.C31H19N3OS.C29H19N3O.C27H17N3O/c44-47(45)32-11-4-2-9-26(32)27-14-13-23(22-33(27)47)24-15-17-30-35-37(24)41-20-7-21-42(41)39(35)36-31(46-30)18-16-28-25-8-1-3-10-29(25)43(38(28)36)34-12-5-6-19-40(34)39;1-2-9-21(10-3-1)22-16-17-26-30-31(22)38-28-15-6-14-27-29(28)33(30,36-20-8-19-35(26)36)34-18-7-12-24-23-11-4-5-13-25(23)37(27)32(24)34;1-2-9-21(10-3-1)22-14-16-26-29-32(22)38-27-17-15-24-23-11-4-5-12-25(23)37-28-13-6-7-18-34(28)33(29,30(27)31(24)37)36-20-8-19-35(26)36;1-20-19-34-32(21(2)29(20)26-16-15-25(37-26)22-9-4-3-5-10-22)23-11-6-13-27-30(23)33(34)31-24(12-7-14-28(31)38-27)35-17-8-18-36(33)35;1-3-11-22(12-4-1)24-21-25(23-13-5-2-6-14-23)32-31-29(24)26-15-7-8-18-34(26)33(31)30-27(16-9-17-28(30)37-32)35-19-10-20-36(33)35;1-2-7-20(8-3-1)27-15-16-28(36-27)21-13-14-23-22-9-4-11-25-29(22)31(32(23)19-21)30-24(10-5-12-26(30)35-25)33-17-6-18-34(31)33;1-2-8-20(9-3-1)15-16-21-10-6-17-30-28(21)22-11-4-13-24-26(22)29(30)27-23(12-5-14-25(27)33-24)31-18-7-19-32(29)31;1-2-8-18(9-3-1)19-16-20-21-10-4-5-13-28(21)27-25(20)24(17-19)31-23-12-6-11-22(26(23)27)29-14-7-15-30(27)29/h1-22H;2*1-20H;3-19H,1-2H3;1-21H;1-19H;1-19H;1-17H/q8*+2/b;;;;;;16-15+;.
What are the key properties of 19,21-dimethyl-20-(5-phenylfuran-2-yl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18(23),19,21-undecaene;14,16-diphenyl-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene;3-(12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7,9,11(32),13(30),14,16(31),17,19,21,24,26,28-tetradecaen-8-yl)dibenzothiophene 5,5-dioxide;19-[(E)-2-phenylethenyl]-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene;15-phenyl-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene;10-phenyl-12-oxa-6,18-diaza-2,29-diazonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-2,4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tetradecaene;10-phenyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;21-(5-phenylthiophen-2-yl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18(23),19,21-undecaene?
19,21-dimethyl-20-(5-phenylfuran-2-yl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18(23),19,21-undecaene;14,16-diphenyl-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene;3-(12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7,9,11(32),13(30),14,16(31),17,19,21,24,26,28-tetradecaen-8-yl)dibenzothiophene 5,5-dioxide;19-[(E)-2-phenylethenyl]-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene;15-phenyl-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene;10-phenyl-12-oxa-6,18-diaza-2,29-diazonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-2,4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tetradecaene;10-phenyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;21-(5-phenylthiophen-2-yl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18(23),19,21-undecaene has a molecular weight of 3879.44 g/mol, XLogP of 46.21, 12 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 19,21-dimethyl-20-(5-phenylfuran-2-yl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18(23),19,21-undecaene;14,16-diphenyl-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene;3-(12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7,9,11(32),13(30),14,16(31),17,19,21,24,26,28-tetradecaen-8-yl)dibenzothiophene 5,5-dioxide;19-[(E)-2-phenylethenyl]-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene;15-phenyl-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene;10-phenyl-12-oxa-6,18-diaza-2,29-diazonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-2,4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tetradecaene;10-phenyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;21-(5-phenylthiophen-2-yl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18(23),19,21-undecaene is sourced from PubChem (CID 157218456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).