Question 1

What is the IUPAC name of 16-acridin-4-yl-5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;16-benzo[g]quinoxalin-6-yl-5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;16-(9,9-diphenylfluoren-2-yl)-5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;2-(5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-16-yl)anthracene-9,10-dione;2-(5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-16-yl)cyclohexa-2,5-diene-1,4-dione;4-(5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-16-yl)cyclohexa-3,5-diene-1,2-dione;2-(5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-16-yl)fluoren-9-one;5,10,13,13-tetramethyl-16-phenanthren-9-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;5,10,13,13-tetramethyl-16-(1,10-phenanthrolin-5-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;5,10,13,13-tetramethyl-16-phenazin-1-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;5,10,13,13-tetramethyl-16-pyren-1-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;5,10,13,13-tetramethyl-16-(9,9'-spirobi[fluorene]-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?

Accepted Answer

The IUPAC name of 16-acridin-4-yl-5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;16-benzo[g]quinoxalin-6-yl-5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;16-(9,9-diphenylfluoren-2-yl)-5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;2-(5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-16-yl)anthracene-9,10-dione;2-(5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-16-yl)cyclohexa-2,5-diene-1,4-dione;4-(5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-16-yl)cyclohexa-3,5-diene-1,2-dione;2-(5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-16-yl)fluoren-9-one;5,10,13,13-tetramethyl-16-phenanthren-9-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;5,10,13,13-tetramethyl-16-(1,10-phenanthrolin-5-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;5,10,13,13-tetramethyl-16-phenazin-1-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;5,10,13,13-tetramethyl-16-pyren-1-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;5,10,13,13-tetramethyl-16-(9,9'-spirobi[fluorene]-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene (CID 165061684) is 16-acridin-4-yl-5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;16-benzo[g]quinoxalin-6-yl-5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;16-(9,9-diphenylfluoren-2-yl)-5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;2-(5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-16-yl)anthracene-9,10-dione;2-(5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-16-yl)cyclohexa-2,5-diene-1,4-dione;4-(5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-16-yl)cyclohexa-3,5-diene-1,2-dione;2-(5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-16-yl)fluoren-9-one;5,10,13,13-tetramethyl-16-phenanthren-9-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;5,10,13,13-tetramethyl-16-(1,10-phenanthrolin-5-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;5,10,13,13-tetramethyl-16-phenazin-1-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;5,10,13,13-tetramethyl-16-pyren-1-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;5,10,13,13-tetramethyl-16-(9,9'-spirobi[fluorene]-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene.

Question 2

What is the SMILES notation for 16-acridin-4-yl-5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;16-benzo[g]quinoxalin-6-yl-5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;16-(9,9-diphenylfluoren-2-yl)-5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;2-(5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-16-yl)anthracene-9,10-dione;2-(5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-16-yl)cyclohexa-2,5-diene-1,4-dione;4-(5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-16-yl)cyclohexa-3,5-diene-1,2-dione;2-(5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-16-yl)fluoren-9-one;5,10,13,13-tetramethyl-16-phenanthren-9-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;5,10,13,13-tetramethyl-16-(1,10-phenanthrolin-5-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;5,10,13,13-tetramethyl-16-phenazin-1-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;5,10,13,13-tetramethyl-16-pyren-1-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;5,10,13,13-tetramethyl-16-(9,9'-spirobi[fluorene]-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?

Accepted Answer

The canonical SMILES for 16-acridin-4-yl-5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;16-benzo[g]quinoxalin-6-yl-5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;16-(9,9-diphenylfluoren-2-yl)-5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;2-(5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-16-yl)anthracene-9,10-dione;2-(5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-16-yl)cyclohexa-2,5-diene-1,4-dione;4-(5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-16-yl)cyclohexa-3,5-diene-1,2-dione;2-(5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-16-yl)fluoren-9-one;5,10,13,13-tetramethyl-16-phenanthren-9-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;5,10,13,13-tetramethyl-16-(1,10-phenanthrolin-5-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;5,10,13,13-tetramethyl-16-phenazin-1-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;5,10,13,13-tetramethyl-16-pyren-1-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;5,10,13,13-tetramethyl-16-(9,9'-spirobi[fluorene]-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene is Cc1ccc2c(c1)c1cc(C)cc3c1n2-c1ccc(-c2cc4ccccc4c4ccccc24)cc1C3(C)C.Cc1ccc2c(c1)c1cc(C)cc3c1n2-c1ccc(-c2cc4cccnc4c4ncccc24)cc1C3(C)C.Cc1ccc2c(c1)c1cc(C)cc3c1n2-c1ccc(-c2ccc4c(c2)C(=O)c2ccccc2-4)cc1C3(C)C.Cc1ccc2c(c1)c1cc(C)cc3c1n2-c1ccc(-c2ccc4c(c2)C(=O)c2ccccc2C4=O)cc1C3(C)C.Cc1ccc2c(c1)c1cc(C)cc3c1n2-c1ccc(-c2ccc4c(c2)C(c2ccccc2)(c2ccccc2)c2ccccc2-4)cc1C3(C)C.Cc1ccc2c(c1)c1cc(C)cc3c1n2-c1ccc(-c2ccc4c(c2)C2(c5ccccc5-c5ccccc52)c2ccccc2-4)cc1C3(C)C.Cc1ccc2c(c1)c1cc(C)cc3c1n2-c1ccc(-c2ccc4ccc5cccc6ccc2c4c56)cc1C3(C)C.Cc1ccc2c(c1)c1cc(C)cc3c1n2-c1ccc(-c2cccc4cc5ccccc5nc24)cc1C3(C)C.Cc1ccc2c(c1)c1cc(C)cc3c1n2-c1ccc(-c2cccc4cc5nccnc5cc24)cc1C3(C)C.Cc1ccc2c(c1)c1cc(C)cc3c1n2-c1ccc(-c2cccc4nc5ccccc5nc24)cc1C3(C)C.Cc1ccc2c(c1)c1cc(C)cc3c1n2-c1ccc(C2=CC(=O)C(=O)C=C2)cc1C3(C)C.Cc1ccc2c(c1)c1cc(C)cc3c1n2-c1ccc(C2=CC(=O)C=CC2=O)cc1C3(C)C.

Question 3

What is the InChIKey of 16-acridin-4-yl-5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;16-benzo[g]quinoxalin-6-yl-5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;16-(9,9-diphenylfluoren-2-yl)-5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;2-(5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-16-yl)anthracene-9,10-dione;2-(5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-16-yl)cyclohexa-2,5-diene-1,4-dione;4-(5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-16-yl)cyclohexa-3,5-diene-1,2-dione;2-(5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-16-yl)fluoren-9-one;5,10,13,13-tetramethyl-16-phenanthren-9-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;5,10,13,13-tetramethyl-16-(1,10-phenanthrolin-5-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;5,10,13,13-tetramethyl-16-phenazin-1-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;5,10,13,13-tetramethyl-16-pyren-1-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;5,10,13,13-tetramethyl-16-(9,9'-spirobi[fluorene]-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?

Accepted Answer

The InChIKey is RHSWTMJATVRBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35N.C48H37N.C39H29N.C37H27NO2.C37H29N.C36H28N2.C36H27NO.3C35H27N3.2C29H23NO2/c1-28-17-21-44-36(23-28)37-24-29(2)25-43-46(37)49(44)45-22-19-31(27-42(45)47(43,3)4)30-18-20-35-34-13-7-10-16-40(34)48(41(35)26-30)38-14-8-5-11-32(38)33-12-6-9-15-39(33)48;1-30-19-23-44-38(25-30)39-26-31(2)27-43-46(39)49(44)45-24-21-33(29-42(45)47(43,3)4)32-20-22-37-36-17-11-12-18-40(36)48(41(37)28-32,34-13-7-5-8-14-34)35-15-9-6-10-16-35;1-22-8-16-34-30(18-22)31-19-23(2)20-33-38(31)40(34)35-17-13-27(21-32(35)39(33,3)4)28-14-11-26-10-9-24-6-5-7-25-12-15-29(28)37(26)36(24)25;1-20-9-13-32-27(15-20)28-16-21(2)17-31-34(28)38(32)33-14-11-23(19-30(33)37(31,3)4)22-10-12-26-29(18-22)36(40)25-8-6-5-7-24(25)35(26)39;1-22-13-15-34-30(17-22)31-18-23(2)19-33-36(31)38(34)35-16-14-25(21-32(35)37(33,3)4)29-20-24-9-5-6-10-26(24)27-11-7-8-12-28(27)29;1-21-12-14-32-27(16-21)28-17-22(2)18-30-35(28)38(32)33-15-13-23(20-29(33)36(30,3)4)26-10-7-9-25-19-24-8-5-6-11-31(24)37-34(25)26;1-20-9-13-32-27(15-20)28-16-21(2)17-31-34(28)37(32)33-14-11-23(19-30(33)36(31,3)4)22-10-12-25-24-7-5-6-8-26(24)35(38)29(25)18-22;1-20-9-11-30-26(15-20)27-16-21(2)17-29-34(27)38(30)31-12-10-22(19-28(31)35(29,3)4)25-18-23-7-5-13-36-32(23)33-24(25)8-6-14-37-33;1-20-12-14-31-24(16-20)25-17-21(2)18-27-34(25)38(31)32-15-13-22(19-26(32)35(27,3)4)23-8-7-11-30-33(23)37-29-10-6-5-9-28(29)36-30;1-20-8-10-32-26(14-20)27-15-21(2)16-29-34(27)38(32)33-11-9-23(17-28(33)35(29,3)4)24-7-5-6-22-18-30-31(19-25(22)24)37-13-12-36-30;1-16-5-8-25-21(11-16)22-12-17(2)13-24-28(22)30(25)26-9-6-18(14-23(26)29(24,3)4)20-15-19(31)7-10-27(20)32;1-16-5-8-24-20(11-16)21-12-17(2)13-23-28(21)30(24)25-9-6-18(14-22(25)29(23,3)4)19-7-10-26(31)27(32)15-19/h5-27H,1-4H3;5-29H,1-4H3;5-21H,1-4H3;5-19H,1-4H3;5-21H,1-4H3;5-20H,1-4H3;4*5-19H,1-4H3;2*5-15H,1-4H3.

Question 4

What are the key properties of 16-acridin-4-yl-5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;16-benzo[g]quinoxalin-6-yl-5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;16-(9,9-diphenylfluoren-2-yl)-5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;2-(5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-16-yl)anthracene-9,10-dione;2-(5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-16-yl)cyclohexa-2,5-diene-1,4-dione;4-(5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-16-yl)cyclohexa-3,5-diene-1,2-dione;2-(5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-16-yl)fluoren-9-one;5,10,13,13-tetramethyl-16-phenanthren-9-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;5,10,13,13-tetramethyl-16-(1,10-phenanthrolin-5-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;5,10,13,13-tetramethyl-16-phenazin-1-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;5,10,13,13-tetramethyl-16-pyren-1-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;5,10,13,13-tetramethyl-16-(9,9'-spirobi[fluorene]-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?

Accepted Answer

16-acridin-4-yl-5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;16-benzo[g]quinoxalin-6-yl-5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;16-(9,9-diphenylfluoren-2-yl)-5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;2-(5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-16-yl)anthracene-9,10-dione;2-(5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-16-yl)cyclohexa-2,5-diene-1,4-dione;4-(5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-16-yl)cyclohexa-3,5-diene-1,2-dione;2-(5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-16-yl)fluoren-9-one;5,10,13,13-tetramethyl-16-phenanthren-9-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;5,10,13,13-tetramethyl-16-(1,10-phenanthrolin-5-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;5,10,13,13-tetramethyl-16-phenazin-1-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;5,10,13,13-tetramethyl-16-pyren-1-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;5,10,13,13-tetramethyl-16-(9,9'-spirobi[fluorene]-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene has a molecular weight of 6052.72 g/mol, XLogP of 110.22, 14 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 16-acridin-4-yl-5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;16-benzo[g]quinoxalin-6-yl-5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;16-(9,9-diphenylfluoren-2-yl)-5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;2-(5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-16-yl)anthracene-9,10-dione;2-(5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-16-yl)cyclohexa-2,5-diene-1,4-dione;4-(5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-16-yl)cyclohexa-3,5-diene-1,2-dione;2-(5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-16-yl)fluoren-9-one;5,10,13,13-tetramethyl-16-phenanthren-9-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;5,10,13,13-tetramethyl-16-(1,10-phenanthrolin-5-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;5,10,13,13-tetramethyl-16-phenazin-1-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;5,10,13,13-tetramethyl-16-pyren-1-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;5,10,13,13-tetramethyl-16-(9,9'-spirobi[fluorene]-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene is sourced from PubChem (CID 165061684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	16-acridin-4-yl-5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;16-benzo[g]quinoxalin-6-yl-5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;16-(9,9-diphenylfluoren-2-yl)-5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;2-(5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-16-yl)anthracene-9,10-dione;2-(5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-16-yl)cyclohexa-2,5-diene-1,4-dione;4-(5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-16-yl)cyclohexa-3,5-diene-1,2-dione;2-(5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-16-yl)fluoren-9-one;5,10,13,13-tetramethyl-16-phenanthren-9-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;5,10,13,13-tetramethyl-16-(1,10-phenanthrolin-5-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;5,10,13,13-tetramethyl-16-phenazin-1-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;5,10,13,13-tetramethyl-16-pyren-1-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;5,10,13,13-tetramethyl-16-(9,9'-spirobi[fluorene]-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
PubChem CID	165061684
Molecular Formula	C444H339N19O7
Molecular Weight	6052.72 g/mol
Exact Mass	6047.68
IUPAC Name	16-acridin-4-yl-5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;16-benzo[g]quinoxalin-6-yl-5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;16-(9,9-diphenylfluoren-2-yl)-5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;2-(5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-16-yl)anthracene-9,10-dione;2-(5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-16-yl)cyclohexa-2,5-diene-1,4-dione;4-(5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-16-yl)cyclohexa-3,5-diene-1,2-dione;2-(5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-16-yl)fluoren-9-one;5,10,13,13-tetramethyl-16-phenanthren-9-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;5,10,13,13-tetramethyl-16-(1,10-phenanthrolin-5-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;5,10,13,13-tetramethyl-16-phenazin-1-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;5,10,13,13-tetramethyl-16-pyren-1-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;5,10,13,13-tetramethyl-16-(9,9'-spirobi[fluorene]-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
SMILES	Cc1ccc2c(c1)c1cc(C)cc3c1n2-c1ccc(-c2cc4ccccc4c4ccccc24)cc1C3(C)C.Cc1ccc2c(c1)c1cc(C)cc3c1n2-c1ccc(-c2cc4cccnc4c4ncccc24)cc1C3(C)C.Cc1ccc2c(c1)c1cc(C)cc3c1n2-c1ccc(-c2ccc4c(c2)C(=O)c2ccccc2-4)cc1C3(C)C.Cc1ccc2c(c1)c1cc(C)cc3c1n2-c1ccc(-c2ccc4c(c2)C(=O)c2ccccc2C4=O)cc1C3(C)C.Cc1ccc2c(c1)c1cc(C)cc3c1n2-c1ccc(-c2ccc4c(c2)C(c2ccccc2)(c2ccccc2)c2ccccc2-4)cc1C3(C)C.Cc1ccc2c(c1)c1cc(C)cc3c1n2-c1ccc(-c2ccc4c(c2)C2(c5ccccc5-c5ccccc52)c2ccccc2-4)cc1C3(C)C.Cc1ccc2c(c1)c1cc(C)cc3c1n2-c1ccc(-c2ccc4ccc5cccc6ccc2c4c56)cc1C3(C)C.Cc1ccc2c(c1)c1cc(C)cc3c1n2-c1ccc(-c2cccc4cc5ccccc5nc24)cc1C3(C)C.Cc1ccc2c(c1)c1cc(C)cc3c1n2-c1ccc(-c2cccc4cc5nccnc5cc24)cc1C3(C)C.Cc1ccc2c(c1)c1cc(C)cc3c1n2-c1ccc(-c2cccc4nc5ccccc5nc24)cc1C3(C)C.Cc1ccc2c(c1)c1cc(C)cc3c1n2-c1ccc(C2=CC(=O)C(=O)C=C2)cc1C3(C)C.Cc1ccc2c(c1)c1cc(C)cc3c1n2-c1ccc(C2=CC(=O)C=CC2=O)cc1C3(C)C
InChI	InChI=1S/C48H35N.C48H37N.C39H29N.C37H27NO2.C37H29N.C36H28N2.C36H27NO.3C35H27N3.2C29H23NO2/c1-28-17-21-44-36(23-28)37-24-29(2)25-43-46(37)49(44)45-22-19-31(27-42(45)47(43,3)4)30-18-20-35-34-13-7-10-16-40(34)48(41(35)26-30)38-14-8-5-11-32(38)33-12-6-9-15-39(33)48;1-30-19-23-44-38(25-30)39-26-31(2)27-43-46(39)49(44)45-24-21-33(29-42(45)47(43,3)4)32-20-22-37-36-17-11-12-18-40(36)48(41(37)28-32,34-13-7-5-8-14-34)35-15-9-6-10-16-35;1-22-8-16-34-30(18-22)31-19-23(2)20-33-38(31)40(34)35-17-13-27(21-32(35)39(33,3)4)28-14-11-26-10-9-24-6-5-7-25-12-15-29(28)37(26)36(24)25;1-20-9-13-32-27(15-20)28-16-21(2)17-31-34(28)38(32)33-14-11-23(19-30(33)37(31,3)4)22-10-12-26-29(18-22)36(40)25-8-6-5-7-24(25)35(26)39;1-22-13-15-34-30(17-22)31-18-23(2)19-33-36(31)38(34)35-16-14-25(21-32(35)37(33,3)4)29-20-24-9-5-6-10-26(24)27-11-7-8-12-28(27)29;1-21-12-14-32-27(16-21)28-17-22(2)18-30-35(28)38(32)33-15-13-23(20-29(33)36(30,3)4)26-10-7-9-25-19-24-8-5-6-11-31(24)37-34(25)26;1-20-9-13-32-27(15-20)28-16-21(2)17-31-34(28)37(32)33-14-11-23(19-30(33)36(31,3)4)22-10-12-25-24-7-5-6-8-26(24)35(38)29(25)18-22;1-20-9-11-30-26(15-20)27-16-21(2)17-29-34(27)38(30)31-12-10-22(19-28(31)35(29,3)4)25-18-23-7-5-13-36-32(23)33-24(25)8-6-14-37-33;1-20-12-14-31-24(16-20)25-17-21(2)18-27-34(25)38(31)32-15-13-22(19-26(32)35(27,3)4)23-8-7-11-30-33(23)37-29-10-6-5-9-28(29)36-30;1-20-8-10-32-26(14-20)27-15-21(2)16-29-34(27)38(32)33-11-9-23(17-28(33)35(29,3)4)24-7-5-6-22-18-30-31(19-25(22)24)37-13-12-36-30;1-16-5-8-25-21(11-16)22-12-17(2)13-24-28(22)30(25)26-9-6-18(14-23(26)29(24,3)4)20-15-19(31)7-10-27(20)32;1-16-5-8-24-20(11-16)21-12-17(2)13-23-28(21)30(24)25-9-6-18(14-22(25)29(23,3)4)19-7-10-26(31)27(32)15-19/h5-27H,1-4H3;5-29H,1-4H3;5-21H,1-4H3;5-19H,1-4H3;5-21H,1-4H3;5-20H,1-4H3;45-19H,1-4H3;25-15H,1-4H3
InChIKey	RHSWTMJATVRBBD-UHFFFAOYSA-N
XLogP	110.22
TPSA	268.88 Å²
H-Bond Donors
H-Bond Acceptors	26
Rotatable Bonds	14
Heavy Atoms	470
Complexity	—

Rule	Value
MW ≤ 500	6052.72
LogP ≤ 5	110.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Molecular Properties

Lipinski Rule of Five

Frequently Asked Questions