Question 1

What is the IUPAC name of bis(5-[3-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene);5-[3-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene;12-[2-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[2-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;14-[2-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene;5-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-3-phenylanthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene;12-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-2-phenylanthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)-2-phenylanthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;14-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)-2-phenylanthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene?

Accepted Answer

The IUPAC name of bis(5-[3-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene);5-[3-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene;12-[2-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[2-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;14-[2-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene;5-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-3-phenylanthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene;12-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-2-phenylanthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)-2-phenylanthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;14-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)-2-phenylanthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene (CID 157138306) is bis(5-[3-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene);5-[3-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene;12-[2-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[2-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;14-[2-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene;5-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-3-phenylanthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene;12-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-2-phenylanthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)-2-phenylanthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;14-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)-2-phenylanthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene.

Question 2

What is the SMILES notation for bis(5-[3-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene);5-[3-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene;12-[2-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[2-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;14-[2-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene;5-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-3-phenylanthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene;12-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-2-phenylanthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)-2-phenylanthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;14-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)-2-phenylanthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene?

Accepted Answer

The canonical SMILES for bis(5-[3-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene);5-[3-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene;12-[2-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[2-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;14-[2-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene;5-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-3-phenylanthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene;12-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-2-phenylanthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)-2-phenylanthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;14-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)-2-phenylanthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene is CC(C)(C)c1ccc2c(-c3ccc4c(c3)Oc3cccc5cccc-4c35)c3ccccc3c(-c3ccc4c5c(cccc35)-c3ccccc3O4)c2c1.CC(C)(C)c1ccc2c(-c3ccc4c(c3)Oc3cccc5cccc-4c35)c3ccccc3c(-c3ccc4c5c(cccc35)-c3ccccc3O4)c2c1.CC(C)(C)c1ccc2c(-c3ccc4c(c3)Oc3cccc5cccc-4c35)c3ccccc3c(-c3ccc4c5c(cccc35)Oc3ccccc3-4)c2c1.CC(C)(C)c1ccc2c(-c3ccc4c5c(cccc35)-c3ccccc3O4)c3ccccc3c(-c3ccc4c5c(cccc35)-c3ccccc3O4)c2c1.CC(C)(C)c1ccc2c(-c3ccc4c5c(cccc35)Oc3ccccc3-4)c3ccccc3c(-c3ccc4c5c(cccc35)-c3ccccc3O4)c2c1.CC(C)(C)c1ccc2c(-c3ccc4c5c(cccc35)Oc3ccccc3-4)c3ccccc3c(-c3ccc4c5c(cccc35)Oc3ccccc3-4)c2c1.c1ccc(-c2ccc3c(-c4ccc5c(c4)Oc4cccc6cccc-5c46)c4ccccc4c(-c4ccc5c6c(cccc46)-c4ccccc4O5)c3c2)cc1.c1ccc(-c2ccc3c(-c4ccc5c6c(cccc46)-c4ccccc4O5)c4ccccc4c(-c4ccc5c6c(cccc46)-c4ccccc4O5)c3c2)cc1.c1ccc(-c2ccc3c(-c4ccc5c6c(cccc46)Oc4ccccc4-5)c4ccccc4c(-c4ccc5c6c(cccc46)-c4ccccc4O5)c3c2)cc1.c1ccc(-c2ccc3c(-c4ccc5c6c(cccc46)Oc4ccccc4-5)c4ccccc4c(-c4ccc5c6c(cccc46)Oc4ccccc4-5)c3c2)cc1.

Question 3

What is the InChIKey of bis(5-[3-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene);5-[3-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene;12-[2-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[2-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;14-[2-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene;5-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-3-phenylanthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene;12-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-2-phenylanthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)-2-phenylanthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;14-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)-2-phenylanthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene?

Accepted Answer

The InChIKey is AJWSJEYYLXJRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/4C52H30O2.6C50H34O2/c1-2-12-31(13-3-1)32-24-25-43-44(30-32)50(42-27-29-48-52-36(19-11-21-40(42)52)34-15-7-9-23-46(34)54-48)38-17-5-4-16-37(38)49(43)41-26-28-47-51-35(18-10-20-39(41)51)33-14-6-8-22-45(33)53-47;1-2-12-31(13-3-1)32-24-25-43-44(30-32)50(42-29-27-40-34-15-7-9-21-46(34)54-48-23-11-19-38(42)52(40)48)36-17-5-4-16-35(36)49(43)41-28-26-39-33-14-6-8-20-45(33)53-47-22-10-18-37(41)51(39)47;1-2-12-31(13-3-1)32-24-25-43-44(30-32)50(42-28-29-48-51-35(18-10-19-38(42)51)33-14-6-8-21-45(33)54-48)37-17-5-4-16-36(37)49(43)41-27-26-40-34-15-7-9-22-46(34)53-47-23-11-20-39(41)52(40)47;1-2-11-31(12-3-1)33-23-26-43-44(29-33)51(42-27-28-47-52-38(19-10-20-41(42)52)35-15-6-7-21-45(35)53-47)40-17-5-4-16-39(40)49(43)34-24-25-36-37-18-8-13-32-14-9-22-46(50(32)37)54-48(36)30-34;1-50(2,3)29-22-23-40-41(28-29)47(39-25-27-45-49-33(17-11-19-37(39)49)31-13-7-9-21-43(31)52-45)35-15-5-4-14-34(35)46(40)38-24-26-44-48-32(16-10-18-36(38)48)30-12-6-8-20-42(30)51-44;1-50(2,3)29-22-23-40-41(28-29)47(39-27-25-37-31-13-7-9-19-43(31)52-45-21-11-17-35(39)49(37)45)33-15-5-4-14-32(33)46(40)38-26-24-36-30-12-6-8-18-42(30)51-44-20-10-16-34(38)48(36)44;1-50(2,3)29-22-23-40-41(28-29)47(39-26-27-45-48-32(16-10-17-35(39)48)30-12-6-8-19-42(30)52-45)34-15-5-4-14-33(34)46(40)38-25-24-37-31-13-7-9-20-43(31)51-44-21-11-18-36(38)49(37)44;2*1-50(2,3)31-22-24-40-41(28-31)48(39-25-26-44-49-35(17-10-18-38(39)49)32-13-6-7-19-42(32)51-44)37-15-5-4-14-36(37)46(40)30-21-23-33-34-16-8-11-29-12-9-20-43(47(29)34)52-45(33)27-30;1-50(2,3)31-22-24-40-41(28-31)48(39-26-25-38-32-13-6-7-18-42(32)51-44-20-10-17-37(39)49(38)44)36-15-5-4-14-35(36)46(40)30-21-23-33-34-16-8-11-29-12-9-19-43(47(29)34)52-45(33)27-30/h4*1-30H;6*4-28H,1-3H3.

Question 4

What are the key properties of bis(5-[3-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene);5-[3-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene;12-[2-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[2-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;14-[2-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene;5-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-3-phenylanthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene;12-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-2-phenylanthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)-2-phenylanthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;14-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)-2-phenylanthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene?

Accepted Answer

bis(5-[3-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene);5-[3-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene;12-[2-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[2-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;14-[2-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene;5-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-3-phenylanthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene;12-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-2-phenylanthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)-2-phenylanthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;14-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)-2-phenylanthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene has a molecular weight of 6748.16 g/mol, XLogP of 146.24, 24 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for bis(5-[3-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene);5-[3-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene;12-[2-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[2-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;14-[2-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene;5-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-3-phenylanthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene;12-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-2-phenylanthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)-2-phenylanthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;14-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)-2-phenylanthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene is sourced from PubChem (CID 157138306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	bis(5-[3-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene);5-[3-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene;12-[2-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[2-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;14-[2-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene;5-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-3-phenylanthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene;12-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-2-phenylanthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)-2-phenylanthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;14-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)-2-phenylanthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
PubChem CID	157138306
Molecular Formula	C508H324O20
Molecular Weight	6748.16 g/mol
Exact Mass	6742.43
IUPAC Name	bis(5-[3-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene);5-[3-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene;12-[2-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[2-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;14-[2-tert-butyl-10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene;5-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-3-phenylanthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene;12-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-2-phenylanthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;12-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)-2-phenylanthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene;14-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)-2-phenylanthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
SMILES	CC(C)(C)c1ccc2c(-c3ccc4c(c3)Oc3cccc5cccc-4c35)c3ccccc3c(-c3ccc4c5c(cccc35)-c3ccccc3O4)c2c1.CC(C)(C)c1ccc2c(-c3ccc4c(c3)Oc3cccc5cccc-4c35)c3ccccc3c(-c3ccc4c5c(cccc35)-c3ccccc3O4)c2c1.CC(C)(C)c1ccc2c(-c3ccc4c(c3)Oc3cccc5cccc-4c35)c3ccccc3c(-c3ccc4c5c(cccc35)Oc3ccccc3-4)c2c1.CC(C)(C)c1ccc2c(-c3ccc4c5c(cccc35)-c3ccccc3O4)c3ccccc3c(-c3ccc4c5c(cccc35)-c3ccccc3O4)c2c1.CC(C)(C)c1ccc2c(-c3ccc4c5c(cccc35)Oc3ccccc3-4)c3ccccc3c(-c3ccc4c5c(cccc35)-c3ccccc3O4)c2c1.CC(C)(C)c1ccc2c(-c3ccc4c5c(cccc35)Oc3ccccc3-4)c3ccccc3c(-c3ccc4c5c(cccc35)Oc3ccccc3-4)c2c1.c1ccc(-c2ccc3c(-c4ccc5c(c4)Oc4cccc6cccc-5c46)c4ccccc4c(-c4ccc5c6c(cccc46)-c4ccccc4O5)c3c2)cc1.c1ccc(-c2ccc3c(-c4ccc5c6c(cccc46)-c4ccccc4O5)c4ccccc4c(-c4ccc5c6c(cccc46)-c4ccccc4O5)c3c2)cc1.c1ccc(-c2ccc3c(-c4ccc5c6c(cccc46)Oc4ccccc4-5)c4ccccc4c(-c4ccc5c6c(cccc46)-c4ccccc4O5)c3c2)cc1.c1ccc(-c2ccc3c(-c4ccc5c6c(cccc46)Oc4ccccc4-5)c4ccccc4c(-c4ccc5c6c(cccc46)Oc4ccccc4-5)c3c2)cc1
InChI	InChI=1S/4C52H30O2.6C50H34O2/c1-2-12-31(13-3-1)32-24-25-43-44(30-32)50(42-27-29-48-52-36(19-11-21-40(42)52)34-15-7-9-23-46(34)54-48)38-17-5-4-16-37(38)49(43)41-26-28-47-51-35(18-10-20-39(41)51)33-14-6-8-22-45(33)53-47;1-2-12-31(13-3-1)32-24-25-43-44(30-32)50(42-29-27-40-34-15-7-9-21-46(34)54-48-23-11-19-38(42)52(40)48)36-17-5-4-16-35(36)49(43)41-28-26-39-33-14-6-8-20-45(33)53-47-22-10-18-37(41)51(39)47;1-2-12-31(13-3-1)32-24-25-43-44(30-32)50(42-28-29-48-51-35(18-10-19-38(42)51)33-14-6-8-21-45(33)54-48)37-17-5-4-16-36(37)49(43)41-27-26-40-34-15-7-9-22-46(34)53-47-23-11-20-39(41)52(40)47;1-2-11-31(12-3-1)33-23-26-43-44(29-33)51(42-27-28-47-52-38(19-10-20-41(42)52)35-15-6-7-21-45(35)53-47)40-17-5-4-16-39(40)49(43)34-24-25-36-37-18-8-13-32-14-9-22-46(50(32)37)54-48(36)30-34;1-50(2,3)29-22-23-40-41(28-29)47(39-25-27-45-49-33(17-11-19-37(39)49)31-13-7-9-21-43(31)52-45)35-15-5-4-14-34(35)46(40)38-24-26-44-48-32(16-10-18-36(38)48)30-12-6-8-20-42(30)51-44;1-50(2,3)29-22-23-40-41(28-29)47(39-27-25-37-31-13-7-9-19-43(31)52-45-21-11-17-35(39)49(37)45)33-15-5-4-14-32(33)46(40)38-26-24-36-30-12-6-8-18-42(30)51-44-20-10-16-34(38)48(36)44;1-50(2,3)29-22-23-40-41(28-29)47(39-26-27-45-48-32(16-10-17-35(39)48)30-12-6-8-19-42(30)52-45)34-15-5-4-14-33(34)46(40)38-25-24-37-31-13-7-9-20-43(31)51-44-21-11-18-36(38)49(37)44;21-50(2,3)31-22-24-40-41(28-31)48(39-25-26-44-49-35(17-10-18-38(39)49)32-13-6-7-19-42(32)51-44)37-15-5-4-14-36(37)46(40)30-21-23-33-34-16-8-11-29-12-9-20-43(47(29)34)52-45(33)27-30;1-50(2,3)31-22-24-40-41(28-31)48(39-26-25-38-32-13-6-7-18-42(32)51-44-20-10-17-37(39)49(38)44)36-15-5-4-14-35(36)46(40)30-21-23-33-34-16-8-11-29-12-9-19-43(47(29)34)52-45(33)27-30/h41-30H;6*4-28H,1-3H3
InChIKey	AJWSJEYYLXJRSR-UHFFFAOYSA-N
XLogP	146.24
TPSA	184.60 Å²
H-Bond Donors
H-Bond Acceptors	20
Rotatable Bonds	24
Heavy Atoms	528
Complexity	—

Rule	Value
MW ≤ 500	6748.16
LogP ≤ 5	146.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions