Question 1

What is the IUPAC name of 6,18-bis(8-phenyldibenzofuran-2-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene;7,16-dibenzyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene;7,16-dicyclohexyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene;7,16-dinaphthalen-1-yl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene;7,16-dinaphthalen-2-yl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene;4-[16-(2,6-diphenylpyrimidin-4-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl]-2,6-diphenylpyrimidine;6-phenyl-18-(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene;6-phenyl-18-[3-(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene;6-phenyl-18-[4-(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene?

Accepted Answer

The IUPAC name of 6,18-bis(8-phenyldibenzofuran-2-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene;7,16-dibenzyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene;7,16-dicyclohexyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene;7,16-dinaphthalen-1-yl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene;7,16-dinaphthalen-2-yl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene;4-[16-(2,6-diphenylpyrimidin-4-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl]-2,6-diphenylpyrimidine;6-phenyl-18-(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene;6-phenyl-18-[3-(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene;6-phenyl-18-[4-(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene (CID 161414446) is 6,18-bis(8-phenyldibenzofuran-2-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene;7,16-dibenzyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene;7,16-dicyclohexyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene;7,16-dinaphthalen-1-yl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene;7,16-dinaphthalen-2-yl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene;4-[16-(2,6-diphenylpyrimidin-4-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl]-2,6-diphenylpyrimidine;6-phenyl-18-(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene;6-phenyl-18-[3-(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene;6-phenyl-18-[4-(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene.

Question 2

What is the SMILES notation for 6,18-bis(8-phenyldibenzofuran-2-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene;7,16-dibenzyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene;7,16-dicyclohexyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene;7,16-dinaphthalen-1-yl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene;7,16-dinaphthalen-2-yl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene;4-[16-(2,6-diphenylpyrimidin-4-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl]-2,6-diphenylpyrimidine;6-phenyl-18-(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene;6-phenyl-18-[3-(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene;6-phenyl-18-[4-(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene?

Accepted Answer

The canonical SMILES for 6,18-bis(8-phenyldibenzofuran-2-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene;7,16-dibenzyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene;7,16-dicyclohexyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene;7,16-dinaphthalen-1-yl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene;7,16-dinaphthalen-2-yl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene;4-[16-(2,6-diphenylpyrimidin-4-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl]-2,6-diphenylpyrimidine;6-phenyl-18-(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene;6-phenyl-18-[3-(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene;6-phenyl-18-[4-(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene is c1cc2oc3c(ccc4c5cc(C6CCCCC6)ccc5oc43)c2cc1C1CCCCC1.c1ccc(-c2cc(-c3ccc4oc5c(ccc6c7cc(-c8cc(-c9ccccc9)nc(-c9ccccc9)n8)ccc7oc65)c4c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2ccc3oc4cc5oc6ccc(-c7ccc(-c8ccc9oc%10cc%11oc%12ccc(-c%13ccccc%13)cc%12c%11cc%10c9c8)cc7)cc6c5cc4c3c2)cc1.c1ccc(-c2ccc3oc4cc5oc6ccc(-c7ccc8oc9cc%10oc%11ccc(-c%12ccccc%12)cc%11c%10cc9c8c7)cc6c5cc4c3c2)cc1.c1ccc(-c2ccc3oc4cc5oc6ccc(-c7cccc(-c8ccc9oc%10cc%11oc%12ccc(-c%13ccccc%13)cc%12c%11cc%10c9c8)c7)cc6c5cc4c3c2)cc1.c1ccc(-c2ccc3oc4ccc(-c5ccc6oc7cc8oc9ccc(-c%10ccc%11oc%12ccc(-c%13ccccc%13)cc%12c%11c%10)cc9c8cc7c6c5)cc4c3c2)cc1.c1ccc(Cc2ccc3oc4c(ccc5c6cc(Cc7ccccc7)ccc6oc54)c3c2)cc1.c1ccc2c(-c3ccc4oc5c(ccc6c7cc(-c8cccc9ccccc89)ccc7oc65)c4c3)cccc2c1.c1ccc2cc(-c3ccc4oc5c(ccc6c7cc(-c8ccc9ccccc9c8)ccc7oc65)c4c3)ccc2c1.

Question 3

What is the InChIKey of 6,18-bis(8-phenyldibenzofuran-2-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene;7,16-dibenzyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene;7,16-dicyclohexyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene;7,16-dinaphthalen-1-yl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene;7,16-dinaphthalen-2-yl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene;4-[16-(2,6-diphenylpyrimidin-4-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl]-2,6-diphenylpyrimidine;6-phenyl-18-(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene;6-phenyl-18-[3-(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene;6-phenyl-18-[4-(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene?

Accepted Answer

The InChIKey is VVWWSHUPQZKMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C54H30O4.C50H30N4O2.C48H26O4.2C38H22O2.C32H22O2.C30H30O2/c1-3-8-31(9-4-1)35-14-18-47-39(23-35)43-27-45-41-25-37(16-20-49(41)57-53(45)29-51(43)55-47)33-12-7-13-34(22-33)38-17-21-50-42(26-38)46-28-44-40-24-36(32-10-5-2-6-11-32)15-19-48(40)56-52(44)30-54(46)58-50;1-3-7-31(8-4-1)33-11-17-47-39(23-33)41-25-35(13-19-49(41)55-47)37-15-21-51-43(27-37)45-29-46-44-28-38(16-22-52(44)58-54(46)30-53(45)57-51)36-14-20-50-42(26-36)40-24-34(12-18-48(40)56-50)32-9-5-2-6-10-32;1-3-7-31(8-4-1)35-15-19-47-39(23-35)43-27-45-41-25-37(17-21-49(41)57-53(45)29-51(43)55-47)33-11-13-34(14-12-33)38-18-22-50-42(26-38)46-28-44-40-24-36(32-9-5-2-6-10-32)16-20-48(40)56-52(44)30-54(46)58-50;1-5-13-31(14-6-1)41-29-43(53-49(51-41)33-17-9-3-10-18-33)35-21-25-45-39(27-35)37-23-24-38-40-28-36(22-26-46(40)56-48(38)47(37)55-45)44-30-42(32-15-7-2-8-16-32)52-50(54-44)34-19-11-4-12-20-34;1-3-7-27(8-4-1)29-11-15-41-33(19-29)37-23-39-35-21-31(13-17-43(35)51-47(39)25-45(37)49-41)32-14-18-44-36(22-32)40-24-38-34-20-30(28-9-5-2-6-10-28)12-16-42(34)50-46(38)26-48(40)52-44;1-3-11-27-23(7-1)9-5-13-29(27)25-15-19-35-33(21-25)31-17-18-32-34-22-26(16-20-36(34)40-38(32)37(31)39-35)30-14-6-10-24-8-2-4-12-28(24)30;1-3-7-25-19-27(11-9-23(25)5-1)29-13-17-35-33(21-29)31-15-16-32-34-22-30(14-18-36(34)40-38(32)37(31)39-35)28-12-10-24-6-2-4-8-26(24)20-28;1-3-7-21(8-4-1)17-23-11-15-29-27(19-23)25-13-14-26-28-20-24(18-22-9-5-2-6-10-22)12-16-30(28)34-32(26)31(25)33-29;1-3-7-19(8-4-1)21-11-15-27-25(17-21)23-13-14-24-26-18-22(20-9-5-2-6-10-20)12-16-28(26)32-30(24)29(23)31-27/h3*1-30H;1-30H;1-26H;2*1-22H;1-16,19-20H,17-18H2;11-20H,1-10H2.

Question 4

What are the key properties of 6,18-bis(8-phenyldibenzofuran-2-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene;7,16-dibenzyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene;7,16-dicyclohexyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene;7,16-dinaphthalen-1-yl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene;7,16-dinaphthalen-2-yl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene;4-[16-(2,6-diphenylpyrimidin-4-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl]-2,6-diphenylpyrimidine;6-phenyl-18-(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene;6-phenyl-18-[3-(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene;6-phenyl-18-[4-(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene?

Accepted Answer

6,18-bis(8-phenyldibenzofuran-2-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene;7,16-dibenzyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene;7,16-dicyclohexyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene;7,16-dinaphthalen-1-yl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene;7,16-dinaphthalen-2-yl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene;4-[16-(2,6-diphenylpyrimidin-4-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl]-2,6-diphenylpyrimidine;6-phenyl-18-(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene;6-phenyl-18-[3-(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene;6-phenyl-18-[4-(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene has a molecular weight of 5496.32 g/mol, XLogP of 115.71, 31 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 6,18-bis(8-phenyldibenzofuran-2-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene;7,16-dibenzyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene;7,16-dicyclohexyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene;7,16-dinaphthalen-1-yl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene;7,16-dinaphthalen-2-yl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene;4-[16-(2,6-diphenylpyrimidin-4-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl]-2,6-diphenylpyrimidine;6-phenyl-18-(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene;6-phenyl-18-[3-(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene;6-phenyl-18-[4-(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene is sourced from PubChem (CID 161414446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	6,18-bis(8-phenyldibenzofuran-2-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene;7,16-dibenzyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene;7,16-dicyclohexyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene;7,16-dinaphthalen-1-yl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene;7,16-dinaphthalen-2-yl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene;4-[16-(2,6-diphenylpyrimidin-4-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl]-2,6-diphenylpyrimidine;6-phenyl-18-(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene;6-phenyl-18-[3-(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene;6-phenyl-18-[4-(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene
PubChem CID	161414446
Molecular Formula	C398H242N4O26
Molecular Weight	5496.32 g/mol
Exact Mass	5491.77
IUPAC Name	6,18-bis(8-phenyldibenzofuran-2-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene;7,16-dibenzyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene;7,16-dicyclohexyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene;7,16-dinaphthalen-1-yl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene;7,16-dinaphthalen-2-yl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene;4-[16-(2,6-diphenylpyrimidin-4-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl]-2,6-diphenylpyrimidine;6-phenyl-18-(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene;6-phenyl-18-[3-(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene;6-phenyl-18-[4-(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene
SMILES	c1cc2oc3c(ccc4c5cc(C6CCCCC6)ccc5oc43)c2cc1C1CCCCC1.c1ccc(-c2cc(-c3ccc4oc5c(ccc6c7cc(-c8cc(-c9ccccc9)nc(-c9ccccc9)n8)ccc7oc65)c4c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2ccc3oc4cc5oc6ccc(-c7ccc(-c8ccc9oc%10cc%11oc%12ccc(-c%13ccccc%13)cc%12c%11cc%10c9c8)cc7)cc6c5cc4c3c2)cc1.c1ccc(-c2ccc3oc4cc5oc6ccc(-c7ccc8oc9cc%10oc%11ccc(-c%12ccccc%12)cc%11c%10cc9c8c7)cc6c5cc4c3c2)cc1.c1ccc(-c2ccc3oc4cc5oc6ccc(-c7cccc(-c8ccc9oc%10cc%11oc%12ccc(-c%13ccccc%13)cc%12c%11cc%10c9c8)c7)cc6c5cc4c3c2)cc1.c1ccc(-c2ccc3oc4ccc(-c5ccc6oc7cc8oc9ccc(-c%10ccc%11oc%12ccc(-c%13ccccc%13)cc%12c%11c%10)cc9c8cc7c6c5)cc4c3c2)cc1.c1ccc(Cc2ccc3oc4c(ccc5c6cc(Cc7ccccc7)ccc6oc54)c3c2)cc1.c1ccc2c(-c3ccc4oc5c(ccc6c7cc(-c8cccc9ccccc89)ccc7oc65)c4c3)cccc2c1.c1ccc2cc(-c3ccc4oc5c(ccc6c7cc(-c8ccc9ccccc9c8)ccc7oc65)c4c3)ccc2c1
InChI	InChI=1S/3C54H30O4.C50H30N4O2.C48H26O4.2C38H22O2.C32H22O2.C30H30O2/c1-3-8-31(9-4-1)35-14-18-47-39(23-35)43-27-45-41-25-37(16-20-49(41)57-53(45)29-51(43)55-47)33-12-7-13-34(22-33)38-17-21-50-42(26-38)46-28-44-40-24-36(32-10-5-2-6-11-32)15-19-48(40)56-52(44)30-54(46)58-50;1-3-7-31(8-4-1)33-11-17-47-39(23-33)41-25-35(13-19-49(41)55-47)37-15-21-51-43(27-37)45-29-46-44-28-38(16-22-52(44)58-54(46)30-53(45)57-51)36-14-20-50-42(26-36)40-24-34(12-18-48(40)56-50)32-9-5-2-6-10-32;1-3-7-31(8-4-1)35-15-19-47-39(23-35)43-27-45-41-25-37(17-21-49(41)57-53(45)29-51(43)55-47)33-11-13-34(14-12-33)38-18-22-50-42(26-38)46-28-44-40-24-36(32-9-5-2-6-10-32)16-20-48(40)56-52(44)30-54(46)58-50;1-5-13-31(14-6-1)41-29-43(53-49(51-41)33-17-9-3-10-18-33)35-21-25-45-39(27-35)37-23-24-38-40-28-36(22-26-46(40)56-48(38)47(37)55-45)44-30-42(32-15-7-2-8-16-32)52-50(54-44)34-19-11-4-12-20-34;1-3-7-27(8-4-1)29-11-15-41-33(19-29)37-23-39-35-21-31(13-17-43(35)51-47(39)25-45(37)49-41)32-14-18-44-36(22-32)40-24-38-34-20-30(28-9-5-2-6-10-28)12-16-42(34)50-46(38)26-48(40)52-44;1-3-11-27-23(7-1)9-5-13-29(27)25-15-19-35-33(21-25)31-17-18-32-34-22-26(16-20-36(34)40-38(32)37(31)39-35)30-14-6-10-24-8-2-4-12-28(24)30;1-3-7-25-19-27(11-9-23(25)5-1)29-13-17-35-33(21-29)31-15-16-32-34-22-30(14-18-36(34)40-38(32)37(31)39-35)28-12-10-24-6-2-4-8-26(24)20-28;1-3-7-21(8-4-1)17-23-11-15-29-27(19-23)25-13-14-26-28-20-24(18-22-9-5-2-6-10-22)12-16-30(28)34-32(26)31(25)33-29;1-3-7-19(8-4-1)21-11-15-27-25(17-21)23-13-14-24-26-18-22(20-9-5-2-6-10-20)12-16-28(26)32-30(24)29(23)31-27/h31-30H;1-30H;1-26H;21-22H;1-16,19-20H,17-18H2;11-20H,1-10H2
InChIKey	VVWWSHUPQZKMPY-UHFFFAOYSA-N
XLogP	115.71
TPSA	393.20 Å²
H-Bond Donors
H-Bond Acceptors	30
Rotatable Bonds	31
Heavy Atoms	428
Complexity	—

Rule	Value
MW ≤ 500	5496.32
LogP ≤ 5	115.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions