Question 1

What is the IUPAC name of 3-(3-dibenzothiophen-4-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;4-[2-[13-(9,9-dimethylfluoren-4-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22,24,26-tridecaen-3-yl]-[1]benzothiolo[2,3-b]pyrazin-3-yl]benzonitrile;3-(2-naphthalen-2-yl-[1]benzothiolo[2,3-b]pyrazin-3-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(3-naphthalen-1-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(3-naphthalen-2-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(2-phenyl-[1]benzothiolo[2,3-b]pyrazin-3-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-[3-(3-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-[3-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene?

Accepted Answer

The IUPAC name of 3-(3-dibenzothiophen-4-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;4-[2-[13-(9,9-dimethylfluoren-4-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22,24,26-tridecaen-3-yl]-[1]benzothiolo[2,3-b]pyrazin-3-yl]benzonitrile;3-(2-naphthalen-2-yl-[1]benzothiolo[2,3-b]pyrazin-3-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(3-naphthalen-1-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(3-naphthalen-2-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(2-phenyl-[1]benzothiolo[2,3-b]pyrazin-3-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-[3-(3-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-[3-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene (CID 158071845) is 3-(3-dibenzothiophen-4-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;4-[2-[13-(9,9-dimethylfluoren-4-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22,24,26-tridecaen-3-yl]-[1]benzothiolo[2,3-b]pyrazin-3-yl]benzonitrile;3-(2-naphthalen-2-yl-[1]benzothiolo[2,3-b]pyrazin-3-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(3-naphthalen-1-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(3-naphthalen-2-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(2-phenyl-[1]benzothiolo[2,3-b]pyrazin-3-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-[3-(3-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-[3-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene.

Question 2

What is the SMILES notation for 3-(3-dibenzothiophen-4-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;4-[2-[13-(9,9-dimethylfluoren-4-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22,24,26-tridecaen-3-yl]-[1]benzothiolo[2,3-b]pyrazin-3-yl]benzonitrile;3-(2-naphthalen-2-yl-[1]benzothiolo[2,3-b]pyrazin-3-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(3-naphthalen-1-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(3-naphthalen-2-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(2-phenyl-[1]benzothiolo[2,3-b]pyrazin-3-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-[3-(3-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-[3-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene?

Accepted Answer

The canonical SMILES for 3-(3-dibenzothiophen-4-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;4-[2-[13-(9,9-dimethylfluoren-4-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22,24,26-tridecaen-3-yl]-[1]benzothiolo[2,3-b]pyrazin-3-yl]benzonitrile;3-(2-naphthalen-2-yl-[1]benzothiolo[2,3-b]pyrazin-3-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(3-naphthalen-1-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(3-naphthalen-2-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(2-phenyl-[1]benzothiolo[2,3-b]pyrazin-3-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-[3-(3-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-[3-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene is CC1(C)c2ccccc2-c2c(-c3ccc4c(c3)c3c5ccccc5n(-c5nc6c(nc5-c5ccc(C#N)cc5)sc5ccccc56)c3c3sc5cc6ccccc6cc5c43)cccc21.c1ccc(-c2ccc(-c3nc4sc5ccccc5c4nc3-n3c4ccccc4c4c5ccccc5c5c6cc7ccccc7cc6sc5c43)cc2)cc1.c1ccc(-c2cccc(-c3nc4sc5ccccc5c4nc3-n3c4ccccc4c4c5ccccc5c5c6cc7ccccc7cc6sc5c43)c2)cc1.c1ccc(-c2nc3c(nc2-n2c4ccccc4c4c5ccccc5c5c6cc7ccccc7cc6sc5c42)sc2ccccc23)cc1.c1ccc2cc(-c3nc4c(nc3-n3c5ccccc5c5c6ccccc6c6c7cc8ccccc8cc7sc6c53)sc3ccccc34)ccc2c1.c1ccc2cc(-c3nc4sc5ccccc5c4nc3-n3c4ccccc4c4c5ccccc5c5c6cc7ccccc7cc6sc5c43)ccc2c1.c1ccc2cc3c(cc2c1)sc1c3c2ccccc2c2c3ccccc3n(-c3nc4c(nc3-c3cccc5c3sc3ccccc35)sc3ccccc34)c12.c1ccc2cc3c(cc2c1)sc1c3c2ccccc2c2c3ccccc3n(-c3nc4c(nc3-c3cccc5ccccc35)sc3ccccc34)c12.

Question 3

What is the InChIKey of 3-(3-dibenzothiophen-4-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;4-[2-[13-(9,9-dimethylfluoren-4-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22,24,26-tridecaen-3-yl]-[1]benzothiolo[2,3-b]pyrazin-3-yl]benzonitrile;3-(2-naphthalen-2-yl-[1]benzothiolo[2,3-b]pyrazin-3-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(3-naphthalen-1-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(3-naphthalen-2-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(2-phenyl-[1]benzothiolo[2,3-b]pyrazin-3-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-[3-(3-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-[3-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene?

Accepted Answer

The InChIKey is FLXJQEKYZNONEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34N4S2.C48H25N3S3.2C48H27N3S2.3C46H25N3S2.C42H23N3S2/c1-58(2)44-18-8-5-14-39(44)49-37(17-11-19-45(49)58)36-26-27-38-42(29-36)50-40-15-6-9-20-46(40)62(54(50)55-51(38)43-28-34-12-3-4-13-35(34)30-48(43)63-55)56-52(33-24-22-32(31-59)23-25-33)61-57-53(60-56)41-16-7-10-21-47(41)64-57;1-2-13-27-25-39-35(24-26(27)12-1)41-30-16-4-3-15-29(30)40-32-17-5-8-21-36(32)51(44(40)46(41)53-39)47-42(50-48-43(49-47)33-18-7-10-23-38(33)54-48)34-20-11-19-31-28-14-6-9-22-37(28)52-45(31)34;1-2-13-28(14-3-1)29-17-12-18-32(25-29)43-47(49-44-36-22-9-11-24-39(36)53-48(44)50-43)51-38-23-10-8-21-35(38)41-33-19-6-7-20-34(33)42-37-26-30-15-4-5-16-31(30)27-40(37)52-46(42)45(41)51;1-2-12-28(13-3-1)29-22-24-30(25-23-29)43-47(49-44-36-19-9-11-21-39(36)53-48(44)50-43)51-38-20-10-8-18-35(38)41-33-16-6-7-17-34(33)42-37-26-31-14-4-5-15-32(31)27-40(37)52-46(42)45(41)51;1-2-14-28-25-38-35(24-27(28)13-1)40-31-18-6-5-17-30(31)39-33-19-7-9-22-36(33)49(43(39)44(40)50-38)45-41(32-21-11-15-26-12-3-4-16-29(26)32)48-46-42(47-45)34-20-8-10-23-37(34)51-46;1-2-12-27-23-30(22-21-26(27)11-1)41-45(47-42-34-18-8-10-20-37(34)51-46(42)48-41)49-36-19-9-7-17-33(36)39-31-15-5-6-16-32(31)40-35-24-28-13-3-4-14-29(28)25-38(35)50-44(40)43(39)49;1-2-12-27-23-30(22-21-26(27)11-1)41-45(48-46-42(47-41)34-18-8-10-20-37(34)51-46)49-36-19-9-7-17-33(36)39-31-15-5-6-16-32(31)40-35-24-28-13-3-4-14-29(28)25-38(35)50-44(40)43(39)49;1-2-12-24(13-3-1)37-41(44-42-38(43-37)30-19-9-11-21-33(30)47-42)45-32-20-10-8-18-29(32)35-27-16-6-7-17-28(27)36-31-22-25-14-4-5-15-26(25)23-34(31)46-40(36)39(35)45/h3-30H,1-2H3;1-25H;2*1-27H;3*1-25H;1-23H.

Question 4

What are the key properties of 3-(3-dibenzothiophen-4-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;4-[2-[13-(9,9-dimethylfluoren-4-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22,24,26-tridecaen-3-yl]-[1]benzothiolo[2,3-b]pyrazin-3-yl]benzonitrile;3-(2-naphthalen-2-yl-[1]benzothiolo[2,3-b]pyrazin-3-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(3-naphthalen-1-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(3-naphthalen-2-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(2-phenyl-[1]benzothiolo[2,3-b]pyrazin-3-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-[3-(3-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-[3-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene?

Accepted Answer

3-(3-dibenzothiophen-4-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;4-[2-[13-(9,9-dimethylfluoren-4-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22,24,26-tridecaen-3-yl]-[1]benzothiolo[2,3-b]pyrazin-3-yl]benzonitrile;3-(2-naphthalen-2-yl-[1]benzothiolo[2,3-b]pyrazin-3-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(3-naphthalen-1-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(3-naphthalen-2-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(2-phenyl-[1]benzothiolo[2,3-b]pyrazin-3-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-[3-(3-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-[3-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene has a molecular weight of 5696.20 g/mol, XLogP of 111.27, 19 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 3-(3-dibenzothiophen-4-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;4-[2-[13-(9,9-dimethylfluoren-4-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22,24,26-tridecaen-3-yl]-[1]benzothiolo[2,3-b]pyrazin-3-yl]benzonitrile;3-(2-naphthalen-2-yl-[1]benzothiolo[2,3-b]pyrazin-3-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(3-naphthalen-1-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(3-naphthalen-2-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(2-phenyl-[1]benzothiolo[2,3-b]pyrazin-3-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-[3-(3-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-[3-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene is sourced from PubChem (CID 158071845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	3-(3-dibenzothiophen-4-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;4-[2-[13-(9,9-dimethylfluoren-4-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22,24,26-tridecaen-3-yl]-[1]benzothiolo[2,3-b]pyrazin-3-yl]benzonitrile;3-(2-naphthalen-2-yl-[1]benzothiolo[2,3-b]pyrazin-3-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(3-naphthalen-1-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(3-naphthalen-2-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(2-phenyl-[1]benzothiolo[2,3-b]pyrazin-3-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-[3-(3-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-[3-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene
PubChem CID	158071845
Molecular Formula	C382H211N25S17
Molecular Weight	5696.20 g/mol
Exact Mass	5690.25
IUPAC Name	3-(3-dibenzothiophen-4-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;4-[2-[13-(9,9-dimethylfluoren-4-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22,24,26-tridecaen-3-yl]-[1]benzothiolo[2,3-b]pyrazin-3-yl]benzonitrile;3-(2-naphthalen-2-yl-[1]benzothiolo[2,3-b]pyrazin-3-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(3-naphthalen-1-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(3-naphthalen-2-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(2-phenyl-[1]benzothiolo[2,3-b]pyrazin-3-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-[3-(3-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-[3-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene
SMILES	CC1(C)c2ccccc2-c2c(-c3ccc4c(c3)c3c5ccccc5n(-c5nc6c(nc5-c5ccc(C#N)cc5)sc5ccccc56)c3c3sc5cc6ccccc6cc5c43)cccc21.c1ccc(-c2ccc(-c3nc4sc5ccccc5c4nc3-n3c4ccccc4c4c5ccccc5c5c6cc7ccccc7cc6sc5c43)cc2)cc1.c1ccc(-c2cccc(-c3nc4sc5ccccc5c4nc3-n3c4ccccc4c4c5ccccc5c5c6cc7ccccc7cc6sc5c43)c2)cc1.c1ccc(-c2nc3c(nc2-n2c4ccccc4c4c5ccccc5c5c6cc7ccccc7cc6sc5c42)sc2ccccc23)cc1.c1ccc2cc(-c3nc4c(nc3-n3c5ccccc5c5c6ccccc6c6c7cc8ccccc8cc7sc6c53)sc3ccccc34)ccc2c1.c1ccc2cc(-c3nc4sc5ccccc5c4nc3-n3c4ccccc4c4c5ccccc5c5c6cc7ccccc7cc6sc5c43)ccc2c1.c1ccc2cc3c(cc2c1)sc1c3c2ccccc2c2c3ccccc3n(-c3nc4c(nc3-c3cccc5c3sc3ccccc35)sc3ccccc34)c12.c1ccc2cc3c(cc2c1)sc1c3c2ccccc2c2c3ccccc3n(-c3nc4c(nc3-c3cccc5ccccc35)sc3ccccc34)c12
InChI	InChI=1S/C58H34N4S2.C48H25N3S3.2C48H27N3S2.3C46H25N3S2.C42H23N3S2/c1-58(2)44-18-8-5-14-39(44)49-37(17-11-19-45(49)58)36-26-27-38-42(29-36)50-40-15-6-9-20-46(40)62(54(50)55-51(38)43-28-34-12-3-4-13-35(34)30-48(43)63-55)56-52(33-24-22-32(31-59)23-25-33)61-57-53(60-56)41-16-7-10-21-47(41)64-57;1-2-13-27-25-39-35(24-26(27)12-1)41-30-16-4-3-15-29(30)40-32-17-5-8-21-36(32)51(44(40)46(41)53-39)47-42(50-48-43(49-47)33-18-7-10-23-38(33)54-48)34-20-11-19-31-28-14-6-9-22-37(28)52-45(31)34;1-2-13-28(14-3-1)29-17-12-18-32(25-29)43-47(49-44-36-22-9-11-24-39(36)53-48(44)50-43)51-38-23-10-8-21-35(38)41-33-19-6-7-20-34(33)42-37-26-30-15-4-5-16-31(30)27-40(37)52-46(42)45(41)51;1-2-12-28(13-3-1)29-22-24-30(25-23-29)43-47(49-44-36-19-9-11-21-39(36)53-48(44)50-43)51-38-20-10-8-18-35(38)41-33-16-6-7-17-34(33)42-37-26-31-14-4-5-15-32(31)27-40(37)52-46(42)45(41)51;1-2-14-28-25-38-35(24-27(28)13-1)40-31-18-6-5-17-30(31)39-33-19-7-9-22-36(33)49(43(39)44(40)50-38)45-41(32-21-11-15-26-12-3-4-16-29(26)32)48-46-42(47-45)34-20-8-10-23-37(34)51-46;1-2-12-27-23-30(22-21-26(27)11-1)41-45(47-42-34-18-8-10-20-37(34)51-46(42)48-41)49-36-19-9-7-17-33(36)39-31-15-5-6-16-32(31)40-35-24-28-13-3-4-14-29(28)25-38(35)50-44(40)43(39)49;1-2-12-27-23-30(22-21-26(27)11-1)41-45(48-46-42(47-41)34-18-8-10-20-37(34)51-46)49-36-19-9-7-17-33(36)39-31-15-5-6-16-32(31)40-35-24-28-13-3-4-14-29(28)25-38(35)50-44(40)43(39)49;1-2-12-24(13-3-1)37-41(44-42-38(43-37)30-19-9-11-21-33(30)47-42)45-32-20-10-8-18-29(32)35-27-16-6-7-17-28(27)36-31-22-25-14-4-5-15-26(25)23-34(31)46-40(36)39(35)45/h3-30H,1-2H3;1-25H;21-27H;31-25H;1-23H
InChIKey	FLXJQEKYZNONEF-UHFFFAOYSA-N
XLogP	111.27
TPSA	269.47 Å²
H-Bond Donors
H-Bond Acceptors	42
Rotatable Bonds	19
Heavy Atoms	424
Complexity	—

Rule	Value
MW ≤ 500	5696.20
LogP ≤ 5	111.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	42

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions