Question 1

What is the IUPAC name of 24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-4,15-dioxa-24-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-6,15-dioxa-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-11,15-dioxa-24-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-15-oxa-6-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-4-phenyl-15-oxa-4,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-11-phenyl-15-oxa-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;6-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-24-phenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;5-[2,6-diphenyl-4-(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-[1]benzofuro[3,2-c]carbazole?

Accepted Answer

The IUPAC name of 24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-4,15-dioxa-24-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-6,15-dioxa-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-11,15-dioxa-24-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-15-oxa-6-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-4-phenyl-15-oxa-4,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-11-phenyl-15-oxa-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;6-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-24-phenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;5-[2,6-diphenyl-4-(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-[1]benzofuro[3,2-c]carbazole (CID 158210042) is 24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-4,15-dioxa-24-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-6,15-dioxa-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-11,15-dioxa-24-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-15-oxa-6-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-4-phenyl-15-oxa-4,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-11-phenyl-15-oxa-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;6-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-24-phenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;5-[2,6-diphenyl-4-(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-[1]benzofuro[3,2-c]carbazole.

Question 2

What is the SMILES notation for 24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-4,15-dioxa-24-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-6,15-dioxa-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-11,15-dioxa-24-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-15-oxa-6-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-4-phenyl-15-oxa-4,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-11-phenyl-15-oxa-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;6-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-24-phenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;5-[2,6-diphenyl-4-(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-[1]benzofuro[3,2-c]carbazole?

Accepted Answer

The canonical SMILES for 24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-4,15-dioxa-24-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-6,15-dioxa-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-11,15-dioxa-24-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-15-oxa-6-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-4-phenyl-15-oxa-4,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-11-phenyl-15-oxa-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;6-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-24-phenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;5-[2,6-diphenyl-4-(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-[1]benzofuro[3,2-c]carbazole is c1ccc(-c2cc(-c3nc(-c4cccnc4)nc(-c4ccccn4)n3)cc(-c3ccccc3)c2-n2c3ccccc3c3c4oc5c(-c6ccccc6)cccc5c4ccc32)cc1.c1ccc(-c2nc(-c3cc(-c4ccccc4)c(-n4c5ccccc5c5c6oc7c(ccc8oc9ccccc9c87)c6ccc54)c(-c4ccccc4)c3)c3sc4ccccc4c3n2)cc1.c1ccc(-c2nc(-c3cc(-c4ccccc4)c(-n4c5ccccc5c5c6oc7c(ccc8sc9ccccc9c87)c6ccc54)c(-c4ccccc4)c3)c3sc4ccccc4c3n2)cc1.c1ccc(-c2nc(-c3cc(-c4ccccc4)c(-n4c5ccccc5c5c6oc7cc8c(cc7c6ccc54)c4ccccc4n8-c4ccccc4)c(-c4ccccc4)c3)c3sc4ccccc4c3n2)cc1.c1ccc(-c2nc(-c3cc(-c4ccccc4)c(-n4c5ccccc5c5c6oc7cc8oc9ccccc9c8cc7c6ccc54)c(-c4ccccc4)c3)c3sc4ccccc4c3n2)cc1.c1ccc(-c2nc(-c3cc(-c4ccccc4)c(-n4c5ccccc5c5c6oc7ccc8c9ccccc9n(-c9ccccc9)c8c7c6ccc54)c(-c4ccccc4)c3)c3sc4ccccc4c3n2)cc1.c1ccc(-c2nc(-c3cc(-c4ccccc4)c(-n4c5ccccc5c5c6oc7ccc8c9ccccc9oc8c7c6ccc54)c(-c4ccccc4)c3)c3sc4ccccc4c3n2)cc1.c1ccc(-c2nc(-c3cc(-c4ccccc4)c(-n4c5ccccc5c5c6sc7c(ccc8c7c7ccccc7n8-c7ccccc7)c6ccc54)c(-c4ccccc4)c3)c3sc4ccccc4c3n2)cc1.

Question 3

What is the InChIKey of 24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-4,15-dioxa-24-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-6,15-dioxa-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-11,15-dioxa-24-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-15-oxa-6-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-4-phenyl-15-oxa-4,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-11-phenyl-15-oxa-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;6-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-24-phenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;5-[2,6-diphenyl-4-(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-[1]benzofuro[3,2-c]carbazole?

Accepted Answer

The InChIKey is GBYRHEWNJPSLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C64H38N4OS.C64H38N4S2.3C58H33N3O2S.C58H33N3OS2.C55H34N6O/c1-5-19-39(20-6-1)49-37-42(58-63-59(47-29-15-18-32-55(47)70-63)66-64(65-58)41-23-9-3-10-24-41)38-50(40-21-7-2-8-22-40)60(49)68-52-31-17-14-28-46(52)56-53(68)35-33-48-57-54(69-62(48)56)36-34-45-44-27-13-16-30-51(44)67(61(45)57)43-25-11-4-12-26-43;1-5-19-39(20-6-1)48-35-42(59-63-60(47-29-15-18-32-57(47)70-63)66-64(65-59)41-23-9-3-10-24-41)36-49(40-21-7-2-8-22-40)61(48)68-53-31-17-14-28-46(53)58-54(68)34-33-45-51-37-50-44-27-13-16-30-52(44)67(43-25-11-4-12-26-43)55(50)38-56(51)69-62(45)58;1-5-19-39(20-6-1)49-37-42(58-63-59(48-29-15-18-32-55(48)69-63)66-64(65-58)41-23-9-3-10-24-41)38-50(40-21-7-2-8-22-40)60(49)68-52-31-17-14-28-47(52)57-54(68)36-34-45-44-33-35-53-56(61(44)70-62(45)57)46-27-13-16-30-51(46)67(53)43-25-11-4-12-26-43;1-4-16-34(17-5-1)43-32-37(52-57-53(41-24-12-15-27-49(41)64-57)60-58(59-52)36-20-8-3-9-21-36)33-44(35-18-6-2-7-19-35)54(43)61-45-25-13-10-23-40(45)50-46(61)30-28-42-51-48(63-56(42)50)31-29-39-38-22-11-14-26-47(38)62-55(39)51;1-4-16-34(17-5-1)42-30-37(53-57-54(41-24-12-15-27-51(41)64-57)60-58(59-53)36-20-8-3-9-21-36)31-43(35-18-6-2-7-19-35)55(42)61-46-25-13-10-23-40(46)52-47(61)29-28-39-45-32-44-38-22-11-14-26-48(38)62-49(44)33-50(45)63-56(39)52;1-4-16-34(17-5-1)43-32-37(52-57-53(42-24-12-15-27-49(42)64-57)60-58(59-52)36-20-8-3-9-21-36)33-44(35-18-6-2-7-19-35)54(43)61-45-25-13-10-22-40(45)50-46(61)30-28-38-39-29-31-48-51(56(39)63-55(38)50)41-23-11-14-26-47(41)62-48;1-4-16-34(17-5-1)43-32-37(52-57-53(42-24-12-15-27-48(42)64-57)60-58(59-52)36-20-8-3-9-21-36)33-44(35-18-6-2-7-19-35)54(43)61-45-25-13-10-22-40(45)50-46(61)30-28-38-39-29-31-49-51(56(39)62-55(38)50)41-23-11-14-26-47(41)63-49;1-4-16-35(17-5-1)40-24-14-25-41-42-28-29-48-49(52(42)62-51(40)41)43-23-10-11-27-47(43)61(48)50-44(36-18-6-2-7-19-36)32-39(33-45(50)37-20-8-3-9-21-37)54-58-53(38-22-15-30-56-34-38)59-55(60-54)46-26-12-13-31-57-46/h3*1-38H;4*1-33H;1-34H.

Question 4

What are the key properties of 24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-4,15-dioxa-24-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-6,15-dioxa-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-11,15-dioxa-24-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-15-oxa-6-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-4-phenyl-15-oxa-4,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-11-phenyl-15-oxa-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;6-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-24-phenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;5-[2,6-diphenyl-4-(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-[1]benzofuro[3,2-c]carbazole?

Accepted Answer

24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-4,15-dioxa-24-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-6,15-dioxa-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-11,15-dioxa-24-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-15-oxa-6-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-4-phenyl-15-oxa-4,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-11-phenyl-15-oxa-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;6-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-24-phenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;5-[2,6-diphenyl-4-(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-[1]benzofuro[3,2-c]carbazole has a molecular weight of 6904.31 g/mol, XLogP of 133.05, 45 rotatable bonds, 0 hydrogen bond donors, and 49 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-4,15-dioxa-24-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-6,15-dioxa-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-11,15-dioxa-24-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-15-oxa-6-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-4-phenyl-15-oxa-4,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-11-phenyl-15-oxa-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;6-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-24-phenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;5-[2,6-diphenyl-4-(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 158210042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-4,15-dioxa-24-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-6,15-dioxa-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-11,15-dioxa-24-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-15-oxa-6-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-4-phenyl-15-oxa-4,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-11-phenyl-15-oxa-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;6-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-24-phenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;5-[2,6-diphenyl-4-(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-[1]benzofuro[3,2-c]carbazole
PubChem CID	158210042
Molecular Formula	C479H280N30O10S9
Molecular Weight	6904.31 g/mol
Exact Mass	6897.98
IUPAC Name	24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-4,15-dioxa-24-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-6,15-dioxa-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-11,15-dioxa-24-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-15-oxa-6-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-4-phenyl-15-oxa-4,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-11-phenyl-15-oxa-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;6-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-24-phenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;5-[2,6-diphenyl-4-(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-11-phenyl-[1]benzofuro[3,2-c]carbazole
SMILES	c1ccc(-c2cc(-c3nc(-c4cccnc4)nc(-c4ccccn4)n3)cc(-c3ccccc3)c2-n2c3ccccc3c3c4oc5c(-c6ccccc6)cccc5c4ccc32)cc1.c1ccc(-c2nc(-c3cc(-c4ccccc4)c(-n4c5ccccc5c5c6oc7c(ccc8oc9ccccc9c87)c6ccc54)c(-c4ccccc4)c3)c3sc4ccccc4c3n2)cc1.c1ccc(-c2nc(-c3cc(-c4ccccc4)c(-n4c5ccccc5c5c6oc7c(ccc8sc9ccccc9c87)c6ccc54)c(-c4ccccc4)c3)c3sc4ccccc4c3n2)cc1.c1ccc(-c2nc(-c3cc(-c4ccccc4)c(-n4c5ccccc5c5c6oc7cc8c(cc7c6ccc54)c4ccccc4n8-c4ccccc4)c(-c4ccccc4)c3)c3sc4ccccc4c3n2)cc1.c1ccc(-c2nc(-c3cc(-c4ccccc4)c(-n4c5ccccc5c5c6oc7cc8oc9ccccc9c8cc7c6ccc54)c(-c4ccccc4)c3)c3sc4ccccc4c3n2)cc1.c1ccc(-c2nc(-c3cc(-c4ccccc4)c(-n4c5ccccc5c5c6oc7ccc8c9ccccc9n(-c9ccccc9)c8c7c6ccc54)c(-c4ccccc4)c3)c3sc4ccccc4c3n2)cc1.c1ccc(-c2nc(-c3cc(-c4ccccc4)c(-n4c5ccccc5c5c6oc7ccc8c9ccccc9oc8c7c6ccc54)c(-c4ccccc4)c3)c3sc4ccccc4c3n2)cc1.c1ccc(-c2nc(-c3cc(-c4ccccc4)c(-n4c5ccccc5c5c6sc7c(ccc8c7c7ccccc7n8-c7ccccc7)c6ccc54)c(-c4ccccc4)c3)c3sc4ccccc4c3n2)cc1
InChI	InChI=1S/2C64H38N4OS.C64H38N4S2.3C58H33N3O2S.C58H33N3OS2.C55H34N6O/c1-5-19-39(20-6-1)49-37-42(58-63-59(47-29-15-18-32-55(47)70-63)66-64(65-58)41-23-9-3-10-24-41)38-50(40-21-7-2-8-22-40)60(49)68-52-31-17-14-28-46(52)56-53(68)35-33-48-57-54(69-62(48)56)36-34-45-44-27-13-16-30-51(44)67(61(45)57)43-25-11-4-12-26-43;1-5-19-39(20-6-1)48-35-42(59-63-60(47-29-15-18-32-57(47)70-63)66-64(65-59)41-23-9-3-10-24-41)36-49(40-21-7-2-8-22-40)61(48)68-53-31-17-14-28-46(53)58-54(68)34-33-45-51-37-50-44-27-13-16-30-52(44)67(43-25-11-4-12-26-43)55(50)38-56(51)69-62(45)58;1-5-19-39(20-6-1)49-37-42(58-63-59(48-29-15-18-32-55(48)69-63)66-64(65-58)41-23-9-3-10-24-41)38-50(40-21-7-2-8-22-40)60(49)68-52-31-17-14-28-47(52)57-54(68)36-34-45-44-33-35-53-56(61(44)70-62(45)57)46-27-13-16-30-51(46)67(53)43-25-11-4-12-26-43;1-4-16-34(17-5-1)43-32-37(52-57-53(41-24-12-15-27-49(41)64-57)60-58(59-52)36-20-8-3-9-21-36)33-44(35-18-6-2-7-19-35)54(43)61-45-25-13-10-23-40(45)50-46(61)30-28-42-51-48(63-56(42)50)31-29-39-38-22-11-14-26-47(38)62-55(39)51;1-4-16-34(17-5-1)42-30-37(53-57-54(41-24-12-15-27-51(41)64-57)60-58(59-53)36-20-8-3-9-21-36)31-43(35-18-6-2-7-19-35)55(42)61-46-25-13-10-23-40(46)52-47(61)29-28-39-45-32-44-38-22-11-14-26-48(38)62-49(44)33-50(45)63-56(39)52;1-4-16-34(17-5-1)43-32-37(52-57-53(42-24-12-15-27-49(42)64-57)60-58(59-52)36-20-8-3-9-21-36)33-44(35-18-6-2-7-19-35)54(43)61-45-25-13-10-22-40(45)50-46(61)30-28-38-39-29-31-48-51(56(39)63-55(38)50)41-23-11-14-26-47(41)62-48;1-4-16-34(17-5-1)43-32-37(52-57-53(42-24-12-15-27-48(42)64-57)60-58(59-52)36-20-8-3-9-21-36)33-44(35-18-6-2-7-19-35)54(43)61-45-25-13-10-22-40(45)50-46(61)30-28-38-39-29-31-49-51(56(39)62-55(38)50)41-23-11-14-26-47(41)63-49;1-4-16-35(17-5-1)40-24-14-25-41-42-28-29-48-49(52(42)62-51(40)41)43-23-10-11-27-47(43)61(48)50-44(36-18-6-2-7-19-36)32-39(33-45(50)37-20-8-3-9-21-37)54-58-53(38-22-15-30-56-34-38)59-55(60-54)46-26-12-13-31-57-46/h31-38H;41-33H;1-34H
InChIKey	GBYRHEWNJPSLLQ-UHFFFAOYSA-N
XLogP	133.05
TPSA	430.54 Å²
H-Bond Donors
H-Bond Acceptors	49
Rotatable Bonds	45
Heavy Atoms	528
Complexity	—

Rule	Value
MW ≤ 500	6904.31
LogP ≤ 5	133.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	49

Molecular Properties

Lipinski Rule of Five

Frequently Asked Questions