Question 1

What is the IUPAC name of 4-(4-deuteriophenyl)-6-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-2-phenylpyrimidine;2-(4-deuteriophenyl)-4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-6-phenyl-1,3,5-triazine;4-[4-(4-deuteriophenyl)phenyl]-6-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-2-phenylpyrimidine;2-[4-(4-deuteriophenyl)phenyl]-4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-6-phenyl-1,3,5-triazine;2-(3,5,6,10,11,12,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidine;2-(3,5,6,10,11,12,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrimidine;2-(3,5,6,10,11,12,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrimidine;4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-2-phenyl-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)pyrimidine;2-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-4-phenyl-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)-1,3,5-triazine?

Accepted Answer

The IUPAC name of 4-(4-deuteriophenyl)-6-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-2-phenylpyrimidine;2-(4-deuteriophenyl)-4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-6-phenyl-1,3,5-triazine;4-[4-(4-deuteriophenyl)phenyl]-6-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-2-phenylpyrimidine;2-[4-(4-deuteriophenyl)phenyl]-4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-6-phenyl-1,3,5-triazine;2-(3,5,6,10,11,12,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidine;2-(3,5,6,10,11,12,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrimidine;2-(3,5,6,10,11,12,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrimidine;4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-2-phenyl-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)pyrimidine;2-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-4-phenyl-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)-1,3,5-triazine (CID 167540396) is 4-(4-deuteriophenyl)-6-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-2-phenylpyrimidine;2-(4-deuteriophenyl)-4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-6-phenyl-1,3,5-triazine;4-[4-(4-deuteriophenyl)phenyl]-6-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-2-phenylpyrimidine;2-[4-(4-deuteriophenyl)phenyl]-4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-6-phenyl-1,3,5-triazine;2-(3,5,6,10,11,12,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidine;2-(3,5,6,10,11,12,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrimidine;2-(3,5,6,10,11,12,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrimidine;4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-2-phenyl-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)pyrimidine;2-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-4-phenyl-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)-1,3,5-triazine.

Question 2

What is the SMILES notation for 4-(4-deuteriophenyl)-6-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-2-phenylpyrimidine;2-(4-deuteriophenyl)-4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-6-phenyl-1,3,5-triazine;4-[4-(4-deuteriophenyl)phenyl]-6-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-2-phenylpyrimidine;2-[4-(4-deuteriophenyl)phenyl]-4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-6-phenyl-1,3,5-triazine;2-(3,5,6,10,11,12,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidine;2-(3,5,6,10,11,12,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrimidine;2-(3,5,6,10,11,12,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrimidine;4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-2-phenyl-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)pyrimidine;2-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-4-phenyl-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)-1,3,5-triazine?

Accepted Answer

The canonical SMILES for 4-(4-deuteriophenyl)-6-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-2-phenylpyrimidine;2-(4-deuteriophenyl)-4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-6-phenyl-1,3,5-triazine;4-[4-(4-deuteriophenyl)phenyl]-6-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-2-phenylpyrimidine;2-[4-(4-deuteriophenyl)phenyl]-4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-6-phenyl-1,3,5-triazine;2-(3,5,6,10,11,12,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidine;2-(3,5,6,10,11,12,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrimidine;2-(3,5,6,10,11,12,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrimidine;4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-2-phenyl-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)pyrimidine;2-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-4-phenyl-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)-1,3,5-triazine is [2H]c1c([2H])c(-c2cc(-c3ccc(-c4ccc5c(c4)-c4cccc6cccc(c46)O5)cc3)nc(-c3ccccc3)n2)c([2H])c([2H])c1-c1ccccc1.[2H]c1c([2H])c(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)-c4cccc6cccc(c46)O5)cc3)n2)c([2H])c([2H])c1-c1ccccc1.[2H]c1c([2H])c([2H])c(-c2cc(-c3c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c([2H])c3[2H])nc(-c3c([2H])c([2H])c4c(c3[2H])-c3c([2H])c([2H])c([2H])c5c([2H])c([2H])c([2H])c(c35)O4)n2)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2cc(-c3c([2H])c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3[2H])nc(-c3c([2H])c([2H])c4c(c3[2H])-c3c([2H])c([2H])c([2H])c5c([2H])c([2H])c([2H])c(c35)O4)n2)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-c3c([2H])c([2H])c4c(c3[2H])-c3c([2H])c([2H])c([2H])c5c([2H])c([2H])c([2H])c(c35)O4)n2)c([2H])c1[2H].[2H]c1ccc(-c2cc(-c3ccc(-c4ccc5c(c4)-c4cccc6cccc(c46)O5)cc3)nc(-c3ccccc3)n2)cc1.[2H]c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc6c(c5)-c5cccc7cccc(c57)O6)cc4)nc(-c4ccccc4)n3)cc2)cc1.[2H]c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccc6c(c5)-c5cccc7cccc(c57)O6)cc4)n3)cc2)cc1.[2H]c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)-c4cccc6cccc(c46)O5)cc3)n2)cc1.

Question 3

What is the InChIKey of 4-(4-deuteriophenyl)-6-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-2-phenylpyrimidine;2-(4-deuteriophenyl)-4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-6-phenyl-1,3,5-triazine;4-[4-(4-deuteriophenyl)phenyl]-6-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-2-phenylpyrimidine;2-[4-(4-deuteriophenyl)phenyl]-4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-6-phenyl-1,3,5-triazine;2-(3,5,6,10,11,12,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidine;2-(3,5,6,10,11,12,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrimidine;2-(3,5,6,10,11,12,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrimidine;4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-2-phenyl-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)pyrimidine;2-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-4-phenyl-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)-1,3,5-triazine?

Accepted Answer

The InChIKey is BCMBJIJWSUJAOL-JYOZIRHWSA-N. The full InChI is InChI=1S/2C44H28N2O.2C43H27N3O.3C38H24N2O.C37H23N3O.C32H20N2O/c2*1-3-9-29(10-4-1)30-17-21-32(22-18-30)39-28-40(46-44(45-39)35-11-5-2-6-12-35)33-23-19-31(20-24-33)36-25-26-41-38(27-36)37-15-7-13-34-14-8-16-42(47-41)43(34)37;2*1-3-9-28(10-4-1)29-17-21-33(22-18-29)42-44-41(32-11-5-2-6-12-32)45-43(46-42)34-23-19-30(20-24-34)35-25-26-38-37(27-35)36-15-7-13-31-14-8-16-39(47-38)40(31)36;1-3-10-25(11-4-1)28-16-7-17-29(22-28)34-24-33(26-12-5-2-6-13-26)39-38(40-34)30-20-21-35-32(23-30)31-18-8-14-27-15-9-19-36(41-35)37(27)31;1-3-9-26(10-4-1)33-24-34(40-38(39-33)29-11-5-2-6-12-29)27-19-17-25(18-20-27)30-21-22-35-32(23-30)31-15-7-13-28-14-8-16-36(41-35)37(28)31;1-3-9-25(10-4-1)26-17-19-28(20-18-26)34-24-33(27-11-5-2-6-12-27)39-38(40-34)30-21-22-35-32(23-30)31-15-7-13-29-14-8-16-36(41-35)37(29)31;1-3-9-26(10-4-1)35-38-36(27-11-5-2-6-12-27)40-37(39-35)28-19-17-24(18-20-28)29-21-22-32-31(23-29)30-15-7-13-25-14-8-16-33(41-32)34(25)30;1-3-9-21(10-4-1)27-20-28(22-11-5-2-6-12-22)34-32(33-27)24-17-18-29-26(19-24)25-15-7-13-23-14-8-16-30(35-29)31(23)25/h2*1-28H;2*1-27H;3*1-24H;1-23H;1-20H/i17D,18D,21D,22D;1D;17D,18D,21D,22D;1D;1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D;1D;1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D;1D;1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D.

Question 4

What are the key properties of 4-(4-deuteriophenyl)-6-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-2-phenylpyrimidine;2-(4-deuteriophenyl)-4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-6-phenyl-1,3,5-triazine;4-[4-(4-deuteriophenyl)phenyl]-6-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-2-phenylpyrimidine;2-[4-(4-deuteriophenyl)phenyl]-4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-6-phenyl-1,3,5-triazine;2-(3,5,6,10,11,12,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidine;2-(3,5,6,10,11,12,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrimidine;2-(3,5,6,10,11,12,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrimidine;4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-2-phenyl-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)pyrimidine;2-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-4-phenyl-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)-1,3,5-triazine?

Accepted Answer

4-(4-deuteriophenyl)-6-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-2-phenylpyrimidine;2-(4-deuteriophenyl)-4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-6-phenyl-1,3,5-triazine;4-[4-(4-deuteriophenyl)phenyl]-6-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-2-phenylpyrimidine;2-[4-(4-deuteriophenyl)phenyl]-4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-6-phenyl-1,3,5-triazine;2-(3,5,6,10,11,12,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidine;2-(3,5,6,10,11,12,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrimidine;2-(3,5,6,10,11,12,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrimidine;4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-2-phenyl-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)pyrimidine;2-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-4-phenyl-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)-1,3,5-triazine has a molecular weight of 5030.33 g/mol, XLogP of 93.82, 39 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 4-(4-deuteriophenyl)-6-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-2-phenylpyrimidine;2-(4-deuteriophenyl)-4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-6-phenyl-1,3,5-triazine;4-[4-(4-deuteriophenyl)phenyl]-6-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-2-phenylpyrimidine;2-[4-(4-deuteriophenyl)phenyl]-4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-6-phenyl-1,3,5-triazine;2-(3,5,6,10,11,12,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidine;2-(3,5,6,10,11,12,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrimidine;2-(3,5,6,10,11,12,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrimidine;4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-2-phenyl-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)pyrimidine;2-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-4-phenyl-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 167540396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	4-(4-deuteriophenyl)-6-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-2-phenylpyrimidine;2-(4-deuteriophenyl)-4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-6-phenyl-1,3,5-triazine;4-[4-(4-deuteriophenyl)phenyl]-6-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-2-phenylpyrimidine;2-[4-(4-deuteriophenyl)phenyl]-4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-6-phenyl-1,3,5-triazine;2-(3,5,6,10,11,12,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidine;2-(3,5,6,10,11,12,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrimidine;2-(3,5,6,10,11,12,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrimidine;4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-2-phenyl-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)pyrimidine;2-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-4-phenyl-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)-1,3,5-triazine
PubChem CID	167540396
Molecular Formula	C357H225N21O9
Molecular Weight	5030.33 g/mol
Exact Mass	5026.26
IUPAC Name	4-(4-deuteriophenyl)-6-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-2-phenylpyrimidine;2-(4-deuteriophenyl)-4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-6-phenyl-1,3,5-triazine;4-[4-(4-deuteriophenyl)phenyl]-6-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-2-phenylpyrimidine;2-[4-(4-deuteriophenyl)phenyl]-4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-6-phenyl-1,3,5-triazine;2-(3,5,6,10,11,12,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)pyrimidine;2-(3,5,6,10,11,12,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrimidine;2-(3,5,6,10,11,12,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrimidine;4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-2-phenyl-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)pyrimidine;2-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-4-phenyl-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)-1,3,5-triazine
SMILES	[2H]c1c([2H])c(-c2cc(-c3ccc(-c4ccc5c(c4)-c4cccc6cccc(c46)O5)cc3)nc(-c3ccccc3)n2)c([2H])c([2H])c1-c1ccccc1.[2H]c1c([2H])c(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)-c4cccc6cccc(c46)O5)cc3)n2)c([2H])c([2H])c1-c1ccccc1.[2H]c1c([2H])c([2H])c(-c2cc(-c3c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c([2H])c3[2H])nc(-c3c([2H])c([2H])c4c(c3[2H])-c3c([2H])c([2H])c([2H])c5c([2H])c([2H])c([2H])c(c35)O4)n2)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2cc(-c3c([2H])c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3[2H])nc(-c3c([2H])c([2H])c4c(c3[2H])-c3c([2H])c([2H])c([2H])c5c([2H])c([2H])c([2H])c(c35)O4)n2)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-c3c([2H])c([2H])c4c(c3[2H])-c3c([2H])c([2H])c([2H])c5c([2H])c([2H])c([2H])c(c35)O4)n2)c([2H])c1[2H].[2H]c1ccc(-c2cc(-c3ccc(-c4ccc5c(c4)-c4cccc6cccc(c46)O5)cc3)nc(-c3ccccc3)n2)cc1.[2H]c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc6c(c5)-c5cccc7cccc(c57)O6)cc4)nc(-c4ccccc4)n3)cc2)cc1.[2H]c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccc6c(c5)-c5cccc7cccc(c57)O6)cc4)n3)cc2)cc1.[2H]c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)-c4cccc6cccc(c46)O5)cc3)n2)cc1
InChI	InChI=1S/2C44H28N2O.2C43H27N3O.3C38H24N2O.C37H23N3O.C32H20N2O/c21-3-9-29(10-4-1)30-17-21-32(22-18-30)39-28-40(46-44(45-39)35-11-5-2-6-12-35)33-23-19-31(20-24-33)36-25-26-41-38(27-36)37-15-7-13-34-14-8-16-42(47-41)43(34)37;21-3-9-28(10-4-1)29-17-21-33(22-18-29)42-44-41(32-11-5-2-6-12-32)45-43(46-42)34-23-19-30(20-24-34)35-25-26-38-37(27-35)36-15-7-13-31-14-8-16-39(47-38)40(31)36;1-3-10-25(11-4-1)28-16-7-17-29(22-28)34-24-33(26-12-5-2-6-13-26)39-38(40-34)30-20-21-35-32(23-30)31-18-8-14-27-15-9-19-36(41-35)37(27)31;1-3-9-26(10-4-1)33-24-34(40-38(39-33)29-11-5-2-6-12-29)27-19-17-25(18-20-27)30-21-22-35-32(23-30)31-15-7-13-28-14-8-16-36(41-35)37(28)31;1-3-9-25(10-4-1)26-17-19-28(20-18-26)34-24-33(27-11-5-2-6-12-27)39-38(40-34)30-21-22-35-32(23-30)31-15-7-13-29-14-8-16-36(41-35)37(29)31;1-3-9-26(10-4-1)35-38-36(27-11-5-2-6-12-27)40-37(39-35)28-19-17-24(18-20-28)29-21-22-32-31(23-29)30-15-7-13-25-14-8-16-33(41-32)34(25)30;1-3-9-21(10-4-1)27-20-28(22-11-5-2-6-12-22)34-32(33-27)24-17-18-29-26(19-24)25-15-7-13-23-14-8-16-30(35-29)31(23)25/h21-28H;21-27H;3*1-24H;1-23H;1-20H/i17D,18D,21D,22D;1D;17D,18D,21D,22D;1D;1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D;1D;1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D;1D;1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D
InChIKey	BCMBJIJWSUJAOL-JYOZIRHWSA-N
XLogP	93.82
TPSA	353.76 Å²
H-Bond Donors
H-Bond Acceptors	30
Rotatable Bonds	39
Heavy Atoms	387
Complexity	—

Rule	Value
MW ≤ 500	5030.33
LogP ≤ 5	93.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions