Question 1

What is the IUPAC name of 24-(4,6-difluoro-1,3,5-triazin-2-yl)-20,20,35,35-tetramethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene;29-(4,6-difluoro-1,3,5-triazin-2-yl)-22,22,33,33-tetramethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene;35,35-dimethyl-24-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-20-oxa-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene;22,22-dimethyl-29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-33-oxa-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene;35,35-dimethyl-24-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene;22,22-dimethyl-29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene;6-[3-(35,35-dimethyl-20-oxa-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaen-24-yl)phenyl]-1,3,5-triazine-2,4-dicarbonitrile;6-[3-(22,22-dimethyl-33-oxa-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaen-29-yl)phenyl]-1,3,5-triazine-2,4-dicarbonitrile;6-[3-(35,35-dimethyl-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaen-24-yl)phenyl]-1,3,5-triazine-2,4-dicarbonitrile;6-[3-(22,22-dimethyl-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaen-29-yl)phenyl]-1,3,5-triazine-2,4-dicarbonitrile?

Accepted Answer

The IUPAC name of 24-(4,6-difluoro-1,3,5-triazin-2-yl)-20,20,35,35-tetramethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene;29-(4,6-difluoro-1,3,5-triazin-2-yl)-22,22,33,33-tetramethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene;35,35-dimethyl-24-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-20-oxa-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene;22,22-dimethyl-29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-33-oxa-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene;35,35-dimethyl-24-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene;22,22-dimethyl-29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene;6-[3-(35,35-dimethyl-20-oxa-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaen-24-yl)phenyl]-1,3,5-triazine-2,4-dicarbonitrile;6-[3-(22,22-dimethyl-33-oxa-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaen-29-yl)phenyl]-1,3,5-triazine-2,4-dicarbonitrile;6-[3-(35,35-dimethyl-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaen-24-yl)phenyl]-1,3,5-triazine-2,4-dicarbonitrile;6-[3-(22,22-dimethyl-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaen-29-yl)phenyl]-1,3,5-triazine-2,4-dicarbonitrile (CID 161427172) is 24-(4,6-difluoro-1,3,5-triazin-2-yl)-20,20,35,35-tetramethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene;29-(4,6-difluoro-1,3,5-triazin-2-yl)-22,22,33,33-tetramethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene;35,35-dimethyl-24-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-20-oxa-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene;22,22-dimethyl-29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-33-oxa-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene;35,35-dimethyl-24-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene;22,22-dimethyl-29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene;6-[3-(35,35-dimethyl-20-oxa-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaen-24-yl)phenyl]-1,3,5-triazine-2,4-dicarbonitrile;6-[3-(22,22-dimethyl-33-oxa-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaen-29-yl)phenyl]-1,3,5-triazine-2,4-dicarbonitrile;6-[3-(35,35-dimethyl-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaen-24-yl)phenyl]-1,3,5-triazine-2,4-dicarbonitrile;6-[3-(22,22-dimethyl-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaen-29-yl)phenyl]-1,3,5-triazine-2,4-dicarbonitrile.

Question 2

What is the SMILES notation for 24-(4,6-difluoro-1,3,5-triazin-2-yl)-20,20,35,35-tetramethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene;29-(4,6-difluoro-1,3,5-triazin-2-yl)-22,22,33,33-tetramethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene;35,35-dimethyl-24-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-20-oxa-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene;22,22-dimethyl-29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-33-oxa-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene;35,35-dimethyl-24-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene;22,22-dimethyl-29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene;6-[3-(35,35-dimethyl-20-oxa-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaen-24-yl)phenyl]-1,3,5-triazine-2,4-dicarbonitrile;6-[3-(22,22-dimethyl-33-oxa-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaen-29-yl)phenyl]-1,3,5-triazine-2,4-dicarbonitrile;6-[3-(35,35-dimethyl-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaen-24-yl)phenyl]-1,3,5-triazine-2,4-dicarbonitrile;6-[3-(22,22-dimethyl-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaen-29-yl)phenyl]-1,3,5-triazine-2,4-dicarbonitrile?

Accepted Answer

The canonical SMILES for 24-(4,6-difluoro-1,3,5-triazin-2-yl)-20,20,35,35-tetramethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene;29-(4,6-difluoro-1,3,5-triazin-2-yl)-22,22,33,33-tetramethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene;35,35-dimethyl-24-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-20-oxa-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene;22,22-dimethyl-29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-33-oxa-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene;35,35-dimethyl-24-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene;22,22-dimethyl-29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene;6-[3-(35,35-dimethyl-20-oxa-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaen-24-yl)phenyl]-1,3,5-triazine-2,4-dicarbonitrile;6-[3-(22,22-dimethyl-33-oxa-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaen-29-yl)phenyl]-1,3,5-triazine-2,4-dicarbonitrile;6-[3-(35,35-dimethyl-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaen-24-yl)phenyl]-1,3,5-triazine-2,4-dicarbonitrile;6-[3-(22,22-dimethyl-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaen-29-yl)phenyl]-1,3,5-triazine-2,4-dicarbonitrile is CC1(C)c2cc3c(cc2-c2cc4c5ccccc5c5ccccc5c4cc21)C(C)(C)c1cc2ccccc2cc1N3c1nc(F)nc(F)n1.CC1(C)c2cc3c(cc2-c2cc4c5ccccc5c5ccccc5c4cc21)C(C)(C)c1ccccc1N3c1nc(F)nc(F)n1.CC1(C)c2cc3ccccc3cc2N(c2cccc(-c3nc(C#N)nc(C#N)n3)c2)c2cc3oc4cc5c6ccccc6c6ccccc6c5cc4c3cc21.CC1(C)c2cc3ccccc3cc2N(c2cccc(-c3nc(C#N)nc(C#N)n3)c2)c2cc3sc4cc5c6ccccc6c6ccccc6c5cc4c3cc21.CC1(C)c2ccccc2N(c2cccc(-c3nc(C#N)nc(C#N)n3)c2)c2cc3oc4cc5c6ccccc6c6ccccc6c5cc4c3cc21.CC1(C)c2ccccc2N(c2cccc(-c3nc(C#N)nc(C#N)n3)c2)c2cc3sc4cc5c6ccccc6c6ccccc6c5cc4c3cc21.Cc1nc(N2c3cc4ccccc4cc3C(C)(C)c3cc4c(cc32)oc2cc3c5ccccc5c5ccccc5c3cc24)nc(C(F)(F)F)n1.Cc1nc(N2c3cc4ccccc4cc3C(C)(C)c3cc4c(cc32)sc2cc3c5ccccc5c5ccccc5c3cc24)nc(C(F)(F)F)n1.Cc1nc(N2c3ccccc3C(C)(C)c3cc4c(cc32)oc2cc3c5ccccc5c5ccccc5c3cc24)nc(C(F)(F)F)n1.Cc1nc(N2c3ccccc3C(C)(C)c3cc4c(cc32)sc2cc3c5ccccc5c5ccccc5c3cc24)nc(C(F)(F)F)n1.

Question 3

What is the InChIKey of 24-(4,6-difluoro-1,3,5-triazin-2-yl)-20,20,35,35-tetramethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene;29-(4,6-difluoro-1,3,5-triazin-2-yl)-22,22,33,33-tetramethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene;35,35-dimethyl-24-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-20-oxa-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene;22,22-dimethyl-29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-33-oxa-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene;35,35-dimethyl-24-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene;22,22-dimethyl-29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene;6-[3-(35,35-dimethyl-20-oxa-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaen-24-yl)phenyl]-1,3,5-triazine-2,4-dicarbonitrile;6-[3-(22,22-dimethyl-33-oxa-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaen-29-yl)phenyl]-1,3,5-triazine-2,4-dicarbonitrile;6-[3-(35,35-dimethyl-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaen-24-yl)phenyl]-1,3,5-triazine-2,4-dicarbonitrile;6-[3-(22,22-dimethyl-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaen-29-yl)phenyl]-1,3,5-triazine-2,4-dicarbonitrile?

Accepted Answer

The InChIKey is VXMZQQDXPDPXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N6O.C48H28N6S.C44H26N6O.C44H26N6S.C43H30F2N4.C42H27F3N4O.C42H27F3N4S.C39H28F2N4.C38H25F3N4O.C38H25F3N4S/c2*1-48(2)39-19-27-10-3-4-11-28(27)20-41(39)54(30-13-9-12-29(18-30)47-52-45(25-49)51-46(26-50)53-47)42-24-44-38(22-40(42)48)37-21-35-33-16-7-5-14-31(33)32-15-6-8-17-34(32)36(35)23-43(37)55-44;2*1-44(2)35-16-7-8-17-37(35)50(26-11-9-10-25(18-26)43-48-41(23-45)47-42(24-46)49-43)38-22-40-34(20-36(38)44)33-19-31-29-14-5-3-12-27(29)28-13-4-6-15-30(28)32(31)21-39(33)51-40;1-42(2)33-20-30-28-16-10-8-14-26(28)25-13-7-9-15-27(25)29(30)19-31(33)32-21-36-38(22-34(32)42)49(41-47-39(44)46-40(45)48-41)37-18-24-12-6-5-11-23(24)17-35(37)43(36,3)4;2*1-22-46-39(42(43,44)45)48-40(47-22)49-35-17-24-11-5-4-10-23(24)16-33(35)41(2,3)34-19-32-31-18-29-27-14-8-6-12-25(27)26-13-7-9-15-28(26)30(29)20-37(31)50-38(32)21-36(34)49;1-38(2)29-15-9-10-16-33(29)45(37-43-35(40)42-36(41)44-37)34-20-31-28(19-32(34)38)27-17-25-23-13-7-5-11-21(23)22-12-6-8-14-24(22)26(25)18-30(27)39(31,3)4;2*1-20-42-35(38(39,40)41)44-36(43-20)45-31-15-9-8-14-29(31)37(2,3)30-17-28-27-16-25-23-12-6-4-10-21(23)22-11-5-7-13-24(22)26(25)18-33(27)46-34(28)19-32(30)45/h2*3-24H,1-2H3;2*3-22H,1-2H3;5-22H,1-4H3;2*4-21H,1-3H3;5-20H,1-4H3;2*4-19H,1-3H3.

Question 4

What are the key properties of 24-(4,6-difluoro-1,3,5-triazin-2-yl)-20,20,35,35-tetramethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene;29-(4,6-difluoro-1,3,5-triazin-2-yl)-22,22,33,33-tetramethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene;35,35-dimethyl-24-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-20-oxa-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene;22,22-dimethyl-29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-33-oxa-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene;35,35-dimethyl-24-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene;22,22-dimethyl-29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene;6-[3-(35,35-dimethyl-20-oxa-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaen-24-yl)phenyl]-1,3,5-triazine-2,4-dicarbonitrile;6-[3-(22,22-dimethyl-33-oxa-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaen-29-yl)phenyl]-1,3,5-triazine-2,4-dicarbonitrile;6-[3-(35,35-dimethyl-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaen-24-yl)phenyl]-1,3,5-triazine-2,4-dicarbonitrile;6-[3-(22,22-dimethyl-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaen-29-yl)phenyl]-1,3,5-triazine-2,4-dicarbonitrile?

Accepted Answer

24-(4,6-difluoro-1,3,5-triazin-2-yl)-20,20,35,35-tetramethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene;29-(4,6-difluoro-1,3,5-triazin-2-yl)-22,22,33,33-tetramethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene;35,35-dimethyl-24-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-20-oxa-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene;22,22-dimethyl-29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-33-oxa-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene;35,35-dimethyl-24-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene;22,22-dimethyl-29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene;6-[3-(35,35-dimethyl-20-oxa-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaen-24-yl)phenyl]-1,3,5-triazine-2,4-dicarbonitrile;6-[3-(22,22-dimethyl-33-oxa-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaen-29-yl)phenyl]-1,3,5-triazine-2,4-dicarbonitrile;6-[3-(35,35-dimethyl-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaen-24-yl)phenyl]-1,3,5-triazine-2,4-dicarbonitrile;6-[3-(22,22-dimethyl-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaen-29-yl)phenyl]-1,3,5-triazine-2,4-dicarbonitrile has a molecular weight of 6557.41 g/mol, XLogP of 113.36, 14 rotatable bonds, 0 hydrogen bond donors, and 56 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 24-(4,6-difluoro-1,3,5-triazin-2-yl)-20,20,35,35-tetramethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene;29-(4,6-difluoro-1,3,5-triazin-2-yl)-22,22,33,33-tetramethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene;35,35-dimethyl-24-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-20-oxa-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene;22,22-dimethyl-29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-33-oxa-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene;35,35-dimethyl-24-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene;22,22-dimethyl-29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene;6-[3-(35,35-dimethyl-20-oxa-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaen-24-yl)phenyl]-1,3,5-triazine-2,4-dicarbonitrile;6-[3-(22,22-dimethyl-33-oxa-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaen-29-yl)phenyl]-1,3,5-triazine-2,4-dicarbonitrile;6-[3-(35,35-dimethyl-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaen-24-yl)phenyl]-1,3,5-triazine-2,4-dicarbonitrile;6-[3-(22,22-dimethyl-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaen-29-yl)phenyl]-1,3,5-triazine-2,4-dicarbonitrile is sourced from PubChem (CID 161427172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	24-(4,6-difluoro-1,3,5-triazin-2-yl)-20,20,35,35-tetramethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene;29-(4,6-difluoro-1,3,5-triazin-2-yl)-22,22,33,33-tetramethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene;35,35-dimethyl-24-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-20-oxa-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene;22,22-dimethyl-29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-33-oxa-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene;35,35-dimethyl-24-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene;22,22-dimethyl-29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene;6-[3-(35,35-dimethyl-20-oxa-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaen-24-yl)phenyl]-1,3,5-triazine-2,4-dicarbonitrile;6-[3-(22,22-dimethyl-33-oxa-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaen-29-yl)phenyl]-1,3,5-triazine-2,4-dicarbonitrile;6-[3-(35,35-dimethyl-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaen-24-yl)phenyl]-1,3,5-triazine-2,4-dicarbonitrile;6-[3-(22,22-dimethyl-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaen-29-yl)phenyl]-1,3,5-triazine-2,4-dicarbonitrile
PubChem CID	161427172
Molecular Formula	C426H270F16N48O4S4
Molecular Weight	6557.41 g/mol
Exact Mass	6552.10
IUPAC Name	24-(4,6-difluoro-1,3,5-triazin-2-yl)-20,20,35,35-tetramethyl-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene;29-(4,6-difluoro-1,3,5-triazin-2-yl)-22,22,33,33-tetramethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene;35,35-dimethyl-24-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-20-oxa-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene;22,22-dimethyl-29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-33-oxa-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene;35,35-dimethyl-24-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaene;22,22-dimethyl-29-[4-methyl-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene;6-[3-(35,35-dimethyl-20-oxa-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaen-24-yl)phenyl]-1,3,5-triazine-2,4-dicarbonitrile;6-[3-(22,22-dimethyl-33-oxa-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaen-29-yl)phenyl]-1,3,5-triazine-2,4-dicarbonitrile;6-[3-(35,35-dimethyl-20-thia-24-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.025,34.027,32]heptatriaconta-1(37),2(19),3,5,7,9,11,13,15,17,21,23(36),25,27,29,31,33-heptadecaen-24-yl)phenyl]-1,3,5-triazine-2,4-dicarbonitrile;6-[3-(22,22-dimethyl-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaen-29-yl)phenyl]-1,3,5-triazine-2,4-dicarbonitrile
SMILES	CC1(C)c2cc3c(cc2-c2cc4c5ccccc5c5ccccc5c4cc21)C(C)(C)c1cc2ccccc2cc1N3c1nc(F)nc(F)n1.CC1(C)c2cc3c(cc2-c2cc4c5ccccc5c5ccccc5c4cc21)C(C)(C)c1ccccc1N3c1nc(F)nc(F)n1.CC1(C)c2cc3ccccc3cc2N(c2cccc(-c3nc(C#N)nc(C#N)n3)c2)c2cc3oc4cc5c6ccccc6c6ccccc6c5cc4c3cc21.CC1(C)c2cc3ccccc3cc2N(c2cccc(-c3nc(C#N)nc(C#N)n3)c2)c2cc3sc4cc5c6ccccc6c6ccccc6c5cc4c3cc21.CC1(C)c2ccccc2N(c2cccc(-c3nc(C#N)nc(C#N)n3)c2)c2cc3oc4cc5c6ccccc6c6ccccc6c5cc4c3cc21.CC1(C)c2ccccc2N(c2cccc(-c3nc(C#N)nc(C#N)n3)c2)c2cc3sc4cc5c6ccccc6c6ccccc6c5cc4c3cc21.Cc1nc(N2c3cc4ccccc4cc3C(C)(C)c3cc4c(cc32)oc2cc3c5ccccc5c5ccccc5c3cc24)nc(C(F)(F)F)n1.Cc1nc(N2c3cc4ccccc4cc3C(C)(C)c3cc4c(cc32)sc2cc3c5ccccc5c5ccccc5c3cc24)nc(C(F)(F)F)n1.Cc1nc(N2c3ccccc3C(C)(C)c3cc4c(cc32)oc2cc3c5ccccc5c5ccccc5c3cc24)nc(C(F)(F)F)n1.Cc1nc(N2c3ccccc3C(C)(C)c3cc4c(cc32)sc2cc3c5ccccc5c5ccccc5c3cc24)nc(C(F)(F)F)n1
InChI	InChI=1S/C48H28N6O.C48H28N6S.C44H26N6O.C44H26N6S.C43H30F2N4.C42H27F3N4O.C42H27F3N4S.C39H28F2N4.C38H25F3N4O.C38H25F3N4S/c21-48(2)39-19-27-10-3-4-11-28(27)20-41(39)54(30-13-9-12-29(18-30)47-52-45(25-49)51-46(26-50)53-47)42-24-44-38(22-40(42)48)37-21-35-33-16-7-5-14-31(33)32-15-6-8-17-34(32)36(35)23-43(37)55-44;21-44(2)35-16-7-8-17-37(35)50(26-11-9-10-25(18-26)43-48-41(23-45)47-42(24-46)49-43)38-22-40-34(20-36(38)44)33-19-31-29-14-5-3-12-27(29)28-13-4-6-15-30(28)32(31)21-39(33)51-40;1-42(2)33-20-30-28-16-10-8-14-26(28)25-13-7-9-15-27(25)29(30)19-31(33)32-21-36-38(22-34(32)42)49(41-47-39(44)46-40(45)48-41)37-18-24-12-6-5-11-23(24)17-35(37)43(36,3)4;21-22-46-39(42(43,44)45)48-40(47-22)49-35-17-24-11-5-4-10-23(24)16-33(35)41(2,3)34-19-32-31-18-29-27-14-8-6-12-25(27)26-13-7-9-15-28(26)30(29)20-37(31)50-38(32)21-36(34)49;1-38(2)29-15-9-10-16-33(29)45(37-43-35(40)42-36(41)44-37)34-20-31-28(19-32(34)38)27-17-25-23-13-7-5-11-21(23)22-12-6-8-14-24(22)26(25)18-30(27)39(31,3)4;21-20-42-35(38(39,40)41)44-36(43-20)45-31-15-9-8-14-29(31)37(2,3)30-17-28-27-16-25-23-12-6-4-10-21(23)22-11-5-7-13-24(22)26(25)18-33(27)46-34(28)19-32(30)45/h23-24H,1-2H3;23-22H,1-2H3;5-22H,1-4H3;24-21H,1-3H3;5-20H,1-4H3;24-19H,1-3H3
InChIKey	VXMZQQDXPDPXFD-UHFFFAOYSA-N
XLogP	113.36
TPSA	661.98 Å²
H-Bond Donors
H-Bond Acceptors	56
Rotatable Bonds	14
Heavy Atoms	498
Complexity	—

Rule	Value
MW ≤ 500	6557.41
LogP ≤ 5	113.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	56

Molecular Properties

Lipinski Rule of Five

Frequently Asked Questions