Question 1

What is the IUPAC name of 3-dibenzothiophen-3-yl-22-naphthalen-2-yl-18-thia-3,22,24-triazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23(28),24,26,29-tetradecaene;22-naphthalen-1-yl-3-(2-naphthalen-1-ylquinazolin-4-yl)-18-thia-3,22-diazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23,25,27,29-tetradecaene;22-(2,3,4,5,6-pentadeuteriophenyl)-9-[3-(4-phenylphenyl)benzo[e]benzimidazol-2-yl]-26-pyridin-2-yl-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23(28),24,26,29-tetradecaene;25-phenyl-3,22-bis(4-phenylphenyl)-18-thia-3,22-diazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23(28),24,26,29-tetradecaene;22-phenyl-3-(4-phenylquinazolin-2-yl)-18-thia-3,22-diazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23,25,27,29-tetradecaene;22-phenyl-9-(4-quinoxalin-6-ylphenyl)-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene?

Accepted Answer

The IUPAC name of 3-dibenzothiophen-3-yl-22-naphthalen-2-yl-18-thia-3,22,24-triazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23(28),24,26,29-tetradecaene;22-naphthalen-1-yl-3-(2-naphthalen-1-ylquinazolin-4-yl)-18-thia-3,22-diazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23,25,27,29-tetradecaene;22-(2,3,4,5,6-pentadeuteriophenyl)-9-[3-(4-phenylphenyl)benzo[e]benzimidazol-2-yl]-26-pyridin-2-yl-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23(28),24,26,29-tetradecaene;25-phenyl-3,22-bis(4-phenylphenyl)-18-thia-3,22-diazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23(28),24,26,29-tetradecaene;22-phenyl-3-(4-phenylquinazolin-2-yl)-18-thia-3,22-diazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23,25,27,29-tetradecaene;22-phenyl-9-(4-quinoxalin-6-ylphenyl)-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene (CID 157064110) is 3-dibenzothiophen-3-yl-22-naphthalen-2-yl-18-thia-3,22,24-triazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23(28),24,26,29-tetradecaene;22-naphthalen-1-yl-3-(2-naphthalen-1-ylquinazolin-4-yl)-18-thia-3,22-diazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23,25,27,29-tetradecaene;22-(2,3,4,5,6-pentadeuteriophenyl)-9-[3-(4-phenylphenyl)benzo[e]benzimidazol-2-yl]-26-pyridin-2-yl-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23(28),24,26,29-tetradecaene;25-phenyl-3,22-bis(4-phenylphenyl)-18-thia-3,22-diazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23(28),24,26,29-tetradecaene;22-phenyl-3-(4-phenylquinazolin-2-yl)-18-thia-3,22-diazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23,25,27,29-tetradecaene;22-phenyl-9-(4-quinoxalin-6-ylphenyl)-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene.

Question 2

What is the SMILES notation for 3-dibenzothiophen-3-yl-22-naphthalen-2-yl-18-thia-3,22,24-triazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23(28),24,26,29-tetradecaene;22-naphthalen-1-yl-3-(2-naphthalen-1-ylquinazolin-4-yl)-18-thia-3,22-diazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23,25,27,29-tetradecaene;22-(2,3,4,5,6-pentadeuteriophenyl)-9-[3-(4-phenylphenyl)benzo[e]benzimidazol-2-yl]-26-pyridin-2-yl-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23(28),24,26,29-tetradecaene;25-phenyl-3,22-bis(4-phenylphenyl)-18-thia-3,22-diazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23(28),24,26,29-tetradecaene;22-phenyl-3-(4-phenylquinazolin-2-yl)-18-thia-3,22-diazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23,25,27,29-tetradecaene;22-phenyl-9-(4-quinoxalin-6-ylphenyl)-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene?

Accepted Answer

The canonical SMILES for 3-dibenzothiophen-3-yl-22-naphthalen-2-yl-18-thia-3,22,24-triazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23(28),24,26,29-tetradecaene;22-naphthalen-1-yl-3-(2-naphthalen-1-ylquinazolin-4-yl)-18-thia-3,22-diazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23,25,27,29-tetradecaene;22-(2,3,4,5,6-pentadeuteriophenyl)-9-[3-(4-phenylphenyl)benzo[e]benzimidazol-2-yl]-26-pyridin-2-yl-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23(28),24,26,29-tetradecaene;25-phenyl-3,22-bis(4-phenylphenyl)-18-thia-3,22-diazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23(28),24,26,29-tetradecaene;22-phenyl-3-(4-phenylquinazolin-2-yl)-18-thia-3,22-diazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23,25,27,29-tetradecaene;22-phenyl-9-(4-quinoxalin-6-ylphenyl)-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene is [2H]c1c([2H])c([2H])c(-n2c3ccc(-c4ccccn4)cc3c3cc4c(cc32)sc2c3ccccc3c3c(c5ccccc5n3-c3nc5c6ccccc6ccc5n3-c3ccc(-c5ccccc5)cc3)c42)c([2H])c1[2H].c1ccc(-c2ccc(-n3c4cc(-c5ccccc5)ccc4c4cc5c(cc43)sc3c4ccccc4c4c6ccccc6n(-c6ccc(-c7ccccc7)cc6)c4c53)cc2)cc1.c1ccc(-c2nc(-n3c4ccccc4c4c5ccccc5c5sc6cc7c(cc6c5c43)c3ccccc3n7-c3ccccc3)nc3ccccc23)cc1.c1ccc(-n2c3ccccc3c3cc4c(cc32)sc2c3ccccc3c3c(c5ccccc5n3-c3ccc(-c5ccc6nccnc6c5)cc3)c42)cc1.c1ccc2c(-c3nc(-n4c5ccccc5c5c6ccccc6c6sc7cc8c(cc7c6c54)c4ccccc4n8-c4cccc5ccccc45)c4ccccc4n3)cccc2c1.c1ccc2cc(-n3c4cc5sc6c7ccccc7c7c8ccccc8n(-c8ccc9c(c8)sc8ccccc89)c7c6c5cc4c4cccnc43)ccc2c1.

Question 3

What is the InChIKey of 3-dibenzothiophen-3-yl-22-naphthalen-2-yl-18-thia-3,22,24-triazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23(28),24,26,29-tetradecaene;22-naphthalen-1-yl-3-(2-naphthalen-1-ylquinazolin-4-yl)-18-thia-3,22-diazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23,25,27,29-tetradecaene;22-(2,3,4,5,6-pentadeuteriophenyl)-9-[3-(4-phenylphenyl)benzo[e]benzimidazol-2-yl]-26-pyridin-2-yl-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23(28),24,26,29-tetradecaene;25-phenyl-3,22-bis(4-phenylphenyl)-18-thia-3,22-diazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23(28),24,26,29-tetradecaene;22-phenyl-3-(4-phenylquinazolin-2-yl)-18-thia-3,22-diazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23,25,27,29-tetradecaene;22-phenyl-9-(4-quinoxalin-6-ylphenyl)-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene?

Accepted Answer

The InChIKey is ABRBIOOVDRGUQU-VETNUHAXSA-N. The full InChI is InChI=1S/C62H37N5S.C58H36N2S.C56H32N4S.C49H27N3S2.2C48H28N4S/c1-3-15-38(16-4-1)39-26-30-43(31-27-39)66-54-33-28-40-17-7-8-20-44(40)59(54)64-62(66)67-52-25-12-11-23-47(52)57-58-50-36-49-48-35-41(51-24-13-14-34-63-51)29-32-53(48)65(42-18-5-2-6-19-42)55(49)37-56(50)68-61(58)46-22-10-9-21-45(46)60(57)67;1-4-14-37(15-5-1)40-24-29-43(30-25-40)59-52-34-42(39-18-8-3-9-19-39)28-33-45(52)49-35-50-54(36-53(49)59)61-58-47-21-11-10-20-46(47)55-48-22-12-13-23-51(48)60(57(55)56(50)58)44-31-26-41(27-32-44)38-16-6-2-7-17-38;1-3-19-35-33(15-1)17-13-26-40(35)55-57-45-27-10-7-24-41(45)56(58-55)60-48-29-12-9-25-42(48)51-38-22-5-6-23-39(38)54-52(53(51)60)44-31-43-37-21-8-11-28-47(37)59(49(43)32-50(44)61-54)46-30-14-18-34-16-2-4-20-36(34)46;1-2-11-29-24-30(20-19-28(29)10-1)52-41-27-44-39(26-38(41)36-16-9-23-50-49(36)52)46-47-45(34-13-3-4-14-35(34)48(46)54-44)37-15-5-7-17-40(37)51(47)31-21-22-33-32-12-6-8-18-42(32)53-43(33)25-31;1-3-15-29(16-4-1)45-34-22-9-12-24-38(34)49-48(50-45)52-40-26-14-11-23-35(40)43-32-20-7-8-21-33(32)47-44(46(43)52)37-27-36-31-19-10-13-25-39(31)51(30-17-5-2-6-18-30)41(36)28-42(37)53-47;1-2-10-31(11-3-1)51-41-16-8-6-12-33(41)37-27-38-44(28-43(37)51)53-48-35-14-5-4-13-34(35)47-45(46(38)48)36-15-7-9-17-42(36)52(47)32-21-18-29(19-22-32)30-20-23-39-40(26-30)50-25-24-49-39/h1-37H;1-36H;1-32H;1-27H;2*1-28H/i2D,5D,6D,18D,19D;;;;;.

Question 4

What are the key properties of 3-dibenzothiophen-3-yl-22-naphthalen-2-yl-18-thia-3,22,24-triazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23(28),24,26,29-tetradecaene;22-naphthalen-1-yl-3-(2-naphthalen-1-ylquinazolin-4-yl)-18-thia-3,22-diazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23,25,27,29-tetradecaene;22-(2,3,4,5,6-pentadeuteriophenyl)-9-[3-(4-phenylphenyl)benzo[e]benzimidazol-2-yl]-26-pyridin-2-yl-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23(28),24,26,29-tetradecaene;25-phenyl-3,22-bis(4-phenylphenyl)-18-thia-3,22-diazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23(28),24,26,29-tetradecaene;22-phenyl-3-(4-phenylquinazolin-2-yl)-18-thia-3,22-diazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23,25,27,29-tetradecaene;22-phenyl-9-(4-quinoxalin-6-ylphenyl)-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene?

Accepted Answer

3-dibenzothiophen-3-yl-22-naphthalen-2-yl-18-thia-3,22,24-triazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23(28),24,26,29-tetradecaene;22-naphthalen-1-yl-3-(2-naphthalen-1-ylquinazolin-4-yl)-18-thia-3,22-diazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23,25,27,29-tetradecaene;22-(2,3,4,5,6-pentadeuteriophenyl)-9-[3-(4-phenylphenyl)benzo[e]benzimidazol-2-yl]-26-pyridin-2-yl-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23(28),24,26,29-tetradecaene;25-phenyl-3,22-bis(4-phenylphenyl)-18-thia-3,22-diazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23(28),24,26,29-tetradecaene;22-phenyl-3-(4-phenylquinazolin-2-yl)-18-thia-3,22-diazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23,25,27,29-tetradecaene;22-phenyl-9-(4-quinoxalin-6-ylphenyl)-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene has a molecular weight of 4582.69 g/mol, XLogP of 88.69, 21 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 3-dibenzothiophen-3-yl-22-naphthalen-2-yl-18-thia-3,22,24-triazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23(28),24,26,29-tetradecaene;22-naphthalen-1-yl-3-(2-naphthalen-1-ylquinazolin-4-yl)-18-thia-3,22-diazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23,25,27,29-tetradecaene;22-(2,3,4,5,6-pentadeuteriophenyl)-9-[3-(4-phenylphenyl)benzo[e]benzimidazol-2-yl]-26-pyridin-2-yl-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23(28),24,26,29-tetradecaene;25-phenyl-3,22-bis(4-phenylphenyl)-18-thia-3,22-diazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23(28),24,26,29-tetradecaene;22-phenyl-3-(4-phenylquinazolin-2-yl)-18-thia-3,22-diazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23,25,27,29-tetradecaene;22-phenyl-9-(4-quinoxalin-6-ylphenyl)-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene is sourced from PubChem (CID 157064110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	3-dibenzothiophen-3-yl-22-naphthalen-2-yl-18-thia-3,22,24-triazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23(28),24,26,29-tetradecaene;22-naphthalen-1-yl-3-(2-naphthalen-1-ylquinazolin-4-yl)-18-thia-3,22-diazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23,25,27,29-tetradecaene;22-(2,3,4,5,6-pentadeuteriophenyl)-9-[3-(4-phenylphenyl)benzo[e]benzimidazol-2-yl]-26-pyridin-2-yl-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23(28),24,26,29-tetradecaene;25-phenyl-3,22-bis(4-phenylphenyl)-18-thia-3,22-diazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23(28),24,26,29-tetradecaene;22-phenyl-3-(4-phenylquinazolin-2-yl)-18-thia-3,22-diazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23,25,27,29-tetradecaene;22-phenyl-9-(4-quinoxalin-6-ylphenyl)-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene
PubChem CID	157064110
Molecular Formula	C321H188N22S7
Molecular Weight	4582.69 g/mol
Exact Mass	4578.37
IUPAC Name	3-dibenzothiophen-3-yl-22-naphthalen-2-yl-18-thia-3,22,24-triazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23(28),24,26,29-tetradecaene;22-naphthalen-1-yl-3-(2-naphthalen-1-ylquinazolin-4-yl)-18-thia-3,22-diazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23,25,27,29-tetradecaene;22-(2,3,4,5,6-pentadeuteriophenyl)-9-[3-(4-phenylphenyl)benzo[e]benzimidazol-2-yl]-26-pyridin-2-yl-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23(28),24,26,29-tetradecaene;25-phenyl-3,22-bis(4-phenylphenyl)-18-thia-3,22-diazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23(28),24,26,29-tetradecaene;22-phenyl-3-(4-phenylquinazolin-2-yl)-18-thia-3,22-diazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4,6,8,11,13,15,19(31),20,23,25,27,29-tetradecaene;22-phenyl-9-(4-quinoxalin-6-ylphenyl)-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3,5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene
SMILES	[2H]c1c([2H])c([2H])c(-n2c3ccc(-c4ccccn4)cc3c3cc4c(cc32)sc2c3ccccc3c3c(c5ccccc5n3-c3nc5c6ccccc6ccc5n3-c3ccc(-c5ccccc5)cc3)c42)c([2H])c1[2H].c1ccc(-c2ccc(-n3c4cc(-c5ccccc5)ccc4c4cc5c(cc43)sc3c4ccccc4c4c6ccccc6n(-c6ccc(-c7ccccc7)cc6)c4c53)cc2)cc1.c1ccc(-c2nc(-n3c4ccccc4c4c5ccccc5c5sc6cc7c(cc6c5c43)c3ccccc3n7-c3ccccc3)nc3ccccc23)cc1.c1ccc(-n2c3ccccc3c3cc4c(cc32)sc2c3ccccc3c3c(c5ccccc5n3-c3ccc(-c5ccc6nccnc6c5)cc3)c42)cc1.c1ccc2c(-c3nc(-n4c5ccccc5c5c6ccccc6c6sc7cc8c(cc7c6c54)c4ccccc4n8-c4cccc5ccccc45)c4ccccc4n3)cccc2c1.c1ccc2cc(-n3c4cc5sc6c7ccccc7c7c8ccccc8n(-c8ccc9c(c8)sc8ccccc89)c7c6c5cc4c4cccnc43)ccc2c1
InChI	InChI=1S/C62H37N5S.C58H36N2S.C56H32N4S.C49H27N3S2.2C48H28N4S/c1-3-15-38(16-4-1)39-26-30-43(31-27-39)66-54-33-28-40-17-7-8-20-44(40)59(54)64-62(66)67-52-25-12-11-23-47(52)57-58-50-36-49-48-35-41(51-24-13-14-34-63-51)29-32-53(48)65(42-18-5-2-6-19-42)55(49)37-56(50)68-61(58)46-22-10-9-21-45(46)60(57)67;1-4-14-37(15-5-1)40-24-29-43(30-25-40)59-52-34-42(39-18-8-3-9-19-39)28-33-45(52)49-35-50-54(36-53(49)59)61-58-47-21-11-10-20-46(47)55-48-22-12-13-23-51(48)60(57(55)56(50)58)44-31-26-41(27-32-44)38-16-6-2-7-17-38;1-3-19-35-33(15-1)17-13-26-40(35)55-57-45-27-10-7-24-41(45)56(58-55)60-48-29-12-9-25-42(48)51-38-22-5-6-23-39(38)54-52(53(51)60)44-31-43-37-21-8-11-28-47(37)59(49(43)32-50(44)61-54)46-30-14-18-34-16-2-4-20-36(34)46;1-2-11-29-24-30(20-19-28(29)10-1)52-41-27-44-39(26-38(41)36-16-9-23-50-49(36)52)46-47-45(34-13-3-4-14-35(34)48(46)54-44)37-15-5-7-17-40(37)51(47)31-21-22-33-32-12-6-8-18-42(32)53-43(33)25-31;1-3-15-29(16-4-1)45-34-22-9-12-24-38(34)49-48(50-45)52-40-26-14-11-23-35(40)43-32-20-7-8-21-33(32)47-44(46(43)52)37-27-36-31-19-10-13-25-39(31)51(30-17-5-2-6-18-30)41(36)28-42(37)53-47;1-2-10-31(11-3-1)51-41-16-8-6-12-33(41)37-27-38-44(28-43(37)51)53-48-35-14-5-4-13-34(35)47-45(46(38)48)36-15-7-9-17-42(36)52(47)32-21-18-29(19-22-32)30-20-23-39-40(26-30)50-25-24-49-39/h1-37H;1-36H;1-32H;1-27H;2*1-28H/i2D,5D,6D,18D,19D;;;;;
InChIKey	ABRBIOOVDRGUQU-VETNUHAXSA-N
XLogP	88.69
TPSA	180.10 Å²
H-Bond Donors
H-Bond Acceptors	29
Rotatable Bonds	21
Heavy Atoms	350
Complexity	—

Rule	Value
MW ≤ 500	4582.69
LogP ≤ 5	88.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	29

Molecular Properties

Lipinski Rule of Five

Frequently Asked Questions