Question 1

What is the IUPAC name of 25-(3-dibenzofuran-4-ylquinoxalin-2-yl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;25-(3-dibenzothiophen-4-ylquinoxalin-2-yl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-(2-phenylbenzo[f]quinoxalin-3-yl)-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-(3-phenylbenzo[h]quinoxalin-2-yl)-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-[3-(3-phenylphenyl)quinoxalin-2-yl]-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-[3-(4-phenylphenyl)quinoxalin-2-yl]-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-(4-phenylquinazolin-2-yl)-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-(3-phenylquinoxalin-2-yl)-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;25-(2,3-diphenylquinoxalin-6-yl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-25-oxa-26-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene?

Accepted Answer

The IUPAC name of 25-(3-dibenzofuran-4-ylquinoxalin-2-yl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;25-(3-dibenzothiophen-4-ylquinoxalin-2-yl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-(2-phenylbenzo[f]quinoxalin-3-yl)-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-(3-phenylbenzo[h]quinoxalin-2-yl)-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-[3-(3-phenylphenyl)quinoxalin-2-yl]-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-[3-(4-phenylphenyl)quinoxalin-2-yl]-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-(4-phenylquinazolin-2-yl)-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-(3-phenylquinoxalin-2-yl)-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;25-(2,3-diphenylquinoxalin-6-yl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-25-oxa-26-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene (CID 163667885) is 25-(3-dibenzofuran-4-ylquinoxalin-2-yl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;25-(3-dibenzothiophen-4-ylquinoxalin-2-yl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-(2-phenylbenzo[f]quinoxalin-3-yl)-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-(3-phenylbenzo[h]quinoxalin-2-yl)-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-[3-(3-phenylphenyl)quinoxalin-2-yl]-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-[3-(4-phenylphenyl)quinoxalin-2-yl]-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-(4-phenylquinazolin-2-yl)-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-(3-phenylquinoxalin-2-yl)-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;25-(2,3-diphenylquinoxalin-6-yl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-25-oxa-26-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene.

Question 2

What is the SMILES notation for 25-(3-dibenzofuran-4-ylquinoxalin-2-yl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;25-(3-dibenzothiophen-4-ylquinoxalin-2-yl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-(2-phenylbenzo[f]quinoxalin-3-yl)-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-(3-phenylbenzo[h]quinoxalin-2-yl)-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-[3-(3-phenylphenyl)quinoxalin-2-yl]-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-[3-(4-phenylphenyl)quinoxalin-2-yl]-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-(4-phenylquinazolin-2-yl)-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-(3-phenylquinoxalin-2-yl)-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;25-(2,3-diphenylquinoxalin-6-yl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-25-oxa-26-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene?

Accepted Answer

The canonical SMILES for 25-(3-dibenzofuran-4-ylquinoxalin-2-yl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;25-(3-dibenzothiophen-4-ylquinoxalin-2-yl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-(2-phenylbenzo[f]quinoxalin-3-yl)-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-(3-phenylbenzo[h]quinoxalin-2-yl)-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-[3-(3-phenylphenyl)quinoxalin-2-yl]-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-[3-(4-phenylphenyl)quinoxalin-2-yl]-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-(4-phenylquinazolin-2-yl)-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-(3-phenylquinoxalin-2-yl)-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;25-(2,3-diphenylquinoxalin-6-yl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-25-oxa-26-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene is CC1(C)c2cccc3c4ccccc4c4cccc5c4c4c(c1ccc4n5-c1ccc4nc(-c5ccccc5)c(-c5ccccc5)nc4c1)c23.CC1(C)c2cccc3c4ccccc4c4cccc5c4c4c(c1ccc4n5-c1nc(-c4ccccc4)c4ccccc4n1)c23.CC1(C)c2cccc3c4ccccc4c4cccc5c4c4c(c1ccc4n5-c1nc4c(ccc5ccccc54)nc1-c1ccccc1)c23.CC1(C)c2cccc3c4ccccc4c4cccc5c4c4c(c1ccc4n5-c1nc4ccc5ccccc5c4nc1-c1ccccc1)c23.CC1(C)c2cccc3c4ccccc4c4cccc5c4c4c(c1ccc4n5-c1nc4ccccc4nc1-c1ccc(-c4ccccc4)cc1)c23.CC1(C)c2cccc3c4ccccc4c4cccc5c4c4c(c1ccc4n5-c1nc4ccccc4nc1-c1cccc(-c4ccccc4)c1)c23.CC1(C)c2cccc3c4ccccc4c4cccc5c4c4c(c1ccc4n5-c1nc4ccccc4nc1-c1cccc4c1oc1ccccc14)c23.CC1(C)c2cccc3c4ccccc4c4cccc5c4c4c(c1ccc4n5-c1nc4ccccc4nc1-c1cccc4c1sc1ccccc14)c23.CC1(C)c2cccc3c4ccccc4c4cccc5c4c4c(c1ccc4n5-c1nc4ccccc4nc1-c1ccccc1)c23.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5cccc6c7ccccc7c7cccc8oc9ccc4c(c9c87)c65)c3)n2)cc1.

Question 3

What is the InChIKey of 25-(3-dibenzofuran-4-ylquinoxalin-2-yl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;25-(3-dibenzothiophen-4-ylquinoxalin-2-yl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-(2-phenylbenzo[f]quinoxalin-3-yl)-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-(3-phenylbenzo[h]quinoxalin-2-yl)-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-[3-(3-phenylphenyl)quinoxalin-2-yl]-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-[3-(4-phenylphenyl)quinoxalin-2-yl]-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-(4-phenylquinazolin-2-yl)-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-(3-phenylquinoxalin-2-yl)-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;25-(2,3-diphenylquinoxalin-6-yl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-25-oxa-26-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene?

Accepted Answer

The InChIKey is JAALBXVYIRPFTP-JDMNJISDSA-N. The full InChI is InChI=1S/C47H29N3O.C47H29N3S.3C47H31N3.C45H26N4O.2C45H29N3.2C41H27N3/c2*1-47(2)33-19-10-15-29-26-12-3-4-13-27(26)30-16-11-22-37-41(30)43-38(25-24-34(47)42(43)40(29)33)50(37)46-44(48-35-20-6-7-21-36(35)49-46)32-18-9-17-31-28-14-5-8-23-39(28)51-45(31)32;1-47(2)35-21-11-19-33-31-17-9-10-18-32(31)34-20-12-22-39-42(34)44-40(26-24-36(47)43(44)41(33)35)50(39)30-23-25-37-38(27-30)49-46(29-15-7-4-8-16-29)45(48-37)28-13-5-3-6-14-28;1-47(2)35-21-11-19-33-31-17-6-7-18-32(31)34-20-12-24-39-42(34)44-40(26-25-36(47)43(44)41(33)35)50(39)46-45(48-37-22-8-9-23-38(37)49-46)30-16-10-15-29(27-30)28-13-4-3-5-14-28;1-47(2)35-18-10-16-33-31-14-6-7-15-32(31)34-17-11-21-39-42(34)44-40(27-26-36(47)43(44)41(33)35)50(39)46-45(48-37-19-8-9-20-38(37)49-46)30-24-22-29(23-25-30)28-12-4-3-5-13-28;1-3-12-27(13-4-1)43-46-44(28-14-5-2-6-15-28)48-45(47-43)29-16-9-17-30(26-29)49-35-22-10-20-33-31-18-7-8-19-32(31)34-21-11-23-37-40(34)42-38(50-37)25-24-36(49)41(42)39(33)35;1-45(2)33-20-10-18-31-29-16-8-9-17-30(29)32-19-11-21-36-39(32)41-37(25-23-34(45)40(41)38(31)33)48(36)44-42(27-13-4-3-5-14-27)47-43-28-15-7-6-12-26(28)22-24-35(43)46-44;1-45(2)33-20-10-18-31-29-16-8-9-17-30(29)32-19-11-21-36-39(32)41-37(25-23-34(45)40(41)38(31)33)48(36)44-42(27-13-4-3-5-14-27)46-35-24-22-26-12-6-7-15-28(26)43(35)47-44;1-41(2)29-18-10-16-27-25-14-6-7-15-26(25)28-17-11-21-33-36(28)38-34(23-22-30(41)37(38)35(27)29)44(33)40-39(24-12-4-3-5-13-24)42-31-19-8-9-20-32(31)43-40;1-41(2)30-19-10-17-27-25-14-6-7-15-26(25)28-18-11-21-33-36(28)38-34(23-22-31(41)37(38)35(27)30)44(33)40-42-32-20-9-8-16-29(32)39(43-40)24-12-4-3-5-13-24/h2*3-25H,1-2H3;3*3-27H,1-2H3;1-26H;2*3-25H,1-2H3;2*3-23H,1-2H3/b2*29-26-,30-27-;4*33-31-,34-32-;2*31-29-,32-30-;2*27-25-,28-26-.

Question 4

What are the key properties of 25-(3-dibenzofuran-4-ylquinoxalin-2-yl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;25-(3-dibenzothiophen-4-ylquinoxalin-2-yl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-(2-phenylbenzo[f]quinoxalin-3-yl)-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-(3-phenylbenzo[h]quinoxalin-2-yl)-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-[3-(3-phenylphenyl)quinoxalin-2-yl]-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-[3-(4-phenylphenyl)quinoxalin-2-yl]-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-(4-phenylquinazolin-2-yl)-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-(3-phenylquinoxalin-2-yl)-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;25-(2,3-diphenylquinoxalin-6-yl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-25-oxa-26-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene?

Accepted Answer

25-(3-dibenzofuran-4-ylquinoxalin-2-yl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;25-(3-dibenzothiophen-4-ylquinoxalin-2-yl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-(2-phenylbenzo[f]quinoxalin-3-yl)-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-(3-phenylbenzo[h]quinoxalin-2-yl)-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-[3-(3-phenylphenyl)quinoxalin-2-yl]-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-[3-(4-phenylphenyl)quinoxalin-2-yl]-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-(4-phenylquinazolin-2-yl)-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-(3-phenylquinoxalin-2-yl)-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;25-(2,3-diphenylquinoxalin-6-yl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-25-oxa-26-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene has a molecular weight of 6218.57 g/mol, XLogP of 117.62, 25 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 25-(3-dibenzofuran-4-ylquinoxalin-2-yl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;25-(3-dibenzothiophen-4-ylquinoxalin-2-yl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-(2-phenylbenzo[f]quinoxalin-3-yl)-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-(3-phenylbenzo[h]quinoxalin-2-yl)-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-[3-(3-phenylphenyl)quinoxalin-2-yl]-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-[3-(4-phenylphenyl)quinoxalin-2-yl]-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-(4-phenylquinazolin-2-yl)-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-(3-phenylquinoxalin-2-yl)-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;25-(2,3-diphenylquinoxalin-6-yl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-25-oxa-26-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene is sourced from PubChem (CID 163667885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	25-(3-dibenzofuran-4-ylquinoxalin-2-yl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;25-(3-dibenzothiophen-4-ylquinoxalin-2-yl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-(2-phenylbenzo[f]quinoxalin-3-yl)-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-(3-phenylbenzo[h]quinoxalin-2-yl)-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-[3-(3-phenylphenyl)quinoxalin-2-yl]-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-[3-(4-phenylphenyl)quinoxalin-2-yl]-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-(4-phenylquinazolin-2-yl)-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-(3-phenylquinoxalin-2-yl)-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;25-(2,3-diphenylquinoxalin-6-yl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-25-oxa-26-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene
PubChem CID	163667885
Molecular Formula	C452H289N31O2S
Molecular Weight	6218.57 g/mol
Exact Mass	6213.32
IUPAC Name	25-(3-dibenzofuran-4-ylquinoxalin-2-yl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;25-(3-dibenzothiophen-4-ylquinoxalin-2-yl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-(2-phenylbenzo[f]quinoxalin-3-yl)-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-(3-phenylbenzo[h]quinoxalin-2-yl)-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-[3-(3-phenylphenyl)quinoxalin-2-yl]-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-[3-(4-phenylphenyl)quinoxalin-2-yl]-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-(4-phenylquinazolin-2-yl)-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26,26-dimethyl-25-(3-phenylquinoxalin-2-yl)-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;25-(2,3-diphenylquinoxalin-6-yl)-26,26-dimethyl-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene;26-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-25-oxa-26-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene
SMILES	CC1(C)c2cccc3c4ccccc4c4cccc5c4c4c(c1ccc4n5-c1ccc4nc(-c5ccccc5)c(-c5ccccc5)nc4c1)c23.CC1(C)c2cccc3c4ccccc4c4cccc5c4c4c(c1ccc4n5-c1nc(-c4ccccc4)c4ccccc4n1)c23.CC1(C)c2cccc3c4ccccc4c4cccc5c4c4c(c1ccc4n5-c1nc4c(ccc5ccccc54)nc1-c1ccccc1)c23.CC1(C)c2cccc3c4ccccc4c4cccc5c4c4c(c1ccc4n5-c1nc4ccc5ccccc5c4nc1-c1ccccc1)c23.CC1(C)c2cccc3c4ccccc4c4cccc5c4c4c(c1ccc4n5-c1nc4ccccc4nc1-c1ccc(-c4ccccc4)cc1)c23.CC1(C)c2cccc3c4ccccc4c4cccc5c4c4c(c1ccc4n5-c1nc4ccccc4nc1-c1cccc(-c4ccccc4)c1)c23.CC1(C)c2cccc3c4ccccc4c4cccc5c4c4c(c1ccc4n5-c1nc4ccccc4nc1-c1cccc4c1oc1ccccc14)c23.CC1(C)c2cccc3c4ccccc4c4cccc5c4c4c(c1ccc4n5-c1nc4ccccc4nc1-c1cccc4c1sc1ccccc14)c23.CC1(C)c2cccc3c4ccccc4c4cccc5c4c4c(c1ccc4n5-c1nc4ccccc4nc1-c1ccccc1)c23.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5cccc6c7ccccc7c7cccc8oc9ccc4c(c9c87)c65)c3)n2)cc1
InChI	InChI=1S/C47H29N3O.C47H29N3S.3C47H31N3.C45H26N4O.2C45H29N3.2C41H27N3/c21-47(2)33-19-10-15-29-26-12-3-4-13-27(26)30-16-11-22-37-41(30)43-38(25-24-34(47)42(43)40(29)33)50(37)46-44(48-35-20-6-7-21-36(35)49-46)32-18-9-17-31-28-14-5-8-23-39(28)51-45(31)32;1-47(2)35-21-11-19-33-31-17-9-10-18-32(31)34-20-12-22-39-42(34)44-40(26-24-36(47)43(44)41(33)35)50(39)30-23-25-37-38(27-30)49-46(29-15-7-4-8-16-29)45(48-37)28-13-5-3-6-14-28;1-47(2)35-21-11-19-33-31-17-6-7-18-32(31)34-20-12-24-39-42(34)44-40(26-25-36(47)43(44)41(33)35)50(39)46-45(48-37-22-8-9-23-38(37)49-46)30-16-10-15-29(27-30)28-13-4-3-5-14-28;1-47(2)35-18-10-16-33-31-14-6-7-15-32(31)34-17-11-21-39-42(34)44-40(27-26-36(47)43(44)41(33)35)50(39)46-45(48-37-19-8-9-20-38(37)49-46)30-24-22-29(23-25-30)28-12-4-3-5-13-28;1-3-12-27(13-4-1)43-46-44(28-14-5-2-6-15-28)48-45(47-43)29-16-9-17-30(26-29)49-35-22-10-20-33-31-18-7-8-19-32(31)34-21-11-23-37-40(34)42-38(50-37)25-24-36(49)41(42)39(33)35;1-45(2)33-20-10-18-31-29-16-8-9-17-30(29)32-19-11-21-36-39(32)41-37(25-23-34(45)40(41)38(31)33)48(36)44-42(27-13-4-3-5-14-27)47-43-28-15-7-6-12-26(28)22-24-35(43)46-44;1-45(2)33-20-10-18-31-29-16-8-9-17-30(29)32-19-11-21-36-39(32)41-37(25-23-34(45)40(41)38(31)33)48(36)44-42(27-13-4-3-5-14-27)46-35-24-22-26-12-6-7-15-28(26)43(35)47-44;1-41(2)29-18-10-16-27-25-14-6-7-15-26(25)28-17-11-21-33-36(28)38-34(23-22-30(41)37(38)35(27)29)44(33)40-39(24-12-4-3-5-13-24)42-31-19-8-9-20-32(31)43-40;1-41(2)30-19-10-17-27-25-14-6-7-15-26(25)28-18-11-21-33-36(28)38-34(23-22-31(41)37(38)35(27)30)44(33)40-42-32-20-9-8-16-29(32)39(43-40)24-12-4-3-5-13-24/h23-25H,1-2H3;33-27H,1-2H3;1-26H;23-25H,1-2H3;23-23H,1-2H3/b229-26-,30-27-;433-31-,34-32-;231-29-,32-30-;2*27-25-,28-26-
InChIKey	JAALBXVYIRPFTP-JDMNJISDSA-N
XLogP	117.62
TPSA	346.27 Å²
H-Bond Donors
H-Bond Acceptors	34
Rotatable Bonds	25
Heavy Atoms	486
Complexity	—

Rule	Value
MW ≤ 500	6218.57
LogP ≤ 5	117.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	34

Molecular Properties

Lipinski Rule of Five

Frequently Asked Questions