Question 1

What is the IUPAC name of 9-(3,5-diphenylphenyl)-14-oxa-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;9-(3,5-diphenylphenyl)-24-oxa-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;15-(3,5-diphenylphenyl)-3-oxa-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene;15-(3,5-diphenylphenyl)-9-oxa-15-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene;15-(3,5-diphenylphenyl)-12-oxa-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;16-(3,5-diphenylphenyl)-12-oxa-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;18-(3,5-diphenylphenyl)-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;22-(3,5-diphenylphenyl)-12-oxa-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene;3-(3-phenylphenyl)-16-oxa-3-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene;3-(4-phenylphenyl)-22-oxa-3-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;23-(4-phenylphenyl)-9-oxa-23-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene;23-(4-phenylphenyl)-12-oxa-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene?

Accepted Answer

The IUPAC name of 9-(3,5-diphenylphenyl)-14-oxa-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;9-(3,5-diphenylphenyl)-24-oxa-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;15-(3,5-diphenylphenyl)-3-oxa-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene;15-(3,5-diphenylphenyl)-9-oxa-15-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene;15-(3,5-diphenylphenyl)-12-oxa-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;16-(3,5-diphenylphenyl)-12-oxa-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;18-(3,5-diphenylphenyl)-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;22-(3,5-diphenylphenyl)-12-oxa-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene;3-(3-phenylphenyl)-16-oxa-3-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene;3-(4-phenylphenyl)-22-oxa-3-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;23-(4-phenylphenyl)-9-oxa-23-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene;23-(4-phenylphenyl)-12-oxa-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene (CID 159058015) is 9-(3,5-diphenylphenyl)-14-oxa-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;9-(3,5-diphenylphenyl)-24-oxa-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;15-(3,5-diphenylphenyl)-3-oxa-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene;15-(3,5-diphenylphenyl)-9-oxa-15-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene;15-(3,5-diphenylphenyl)-12-oxa-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;16-(3,5-diphenylphenyl)-12-oxa-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;18-(3,5-diphenylphenyl)-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;22-(3,5-diphenylphenyl)-12-oxa-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene;3-(3-phenylphenyl)-16-oxa-3-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene;3-(4-phenylphenyl)-22-oxa-3-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;23-(4-phenylphenyl)-9-oxa-23-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene;23-(4-phenylphenyl)-12-oxa-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene.

Question 2

What is the SMILES notation for 9-(3,5-diphenylphenyl)-14-oxa-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;9-(3,5-diphenylphenyl)-24-oxa-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;15-(3,5-diphenylphenyl)-3-oxa-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene;15-(3,5-diphenylphenyl)-9-oxa-15-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene;15-(3,5-diphenylphenyl)-12-oxa-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;16-(3,5-diphenylphenyl)-12-oxa-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;18-(3,5-diphenylphenyl)-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;22-(3,5-diphenylphenyl)-12-oxa-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene;3-(3-phenylphenyl)-16-oxa-3-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene;3-(4-phenylphenyl)-22-oxa-3-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;23-(4-phenylphenyl)-9-oxa-23-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene;23-(4-phenylphenyl)-12-oxa-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene?

Accepted Answer

The canonical SMILES for 9-(3,5-diphenylphenyl)-14-oxa-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;9-(3,5-diphenylphenyl)-24-oxa-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;15-(3,5-diphenylphenyl)-3-oxa-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene;15-(3,5-diphenylphenyl)-9-oxa-15-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene;15-(3,5-diphenylphenyl)-12-oxa-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;16-(3,5-diphenylphenyl)-12-oxa-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;18-(3,5-diphenylphenyl)-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;22-(3,5-diphenylphenyl)-12-oxa-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene;3-(3-phenylphenyl)-16-oxa-3-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene;3-(4-phenylphenyl)-22-oxa-3-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;23-(4-phenylphenyl)-9-oxa-23-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene;23-(4-phenylphenyl)-12-oxa-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene is c1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4c5c(ccc43)oc3ccc4ccccc4c35)c2)cc1.c1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4c5c6ccccc6oc5c5ccccc5c43)c2)cc1.c1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4c5oc6ccccc6c5c5ccccc5c43)c2)cc1.c1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4cc5c(cc43)oc3ccc4ccccc4c35)c2)cc1.c1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4cc5oc6ccc7ccccc7c6c5cc43)c2)cc1.c1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4ccc5c(ccc6c7ccccc7oc65)c43)c2)cc1.c1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4ccc5c(ccc6oc7ccccc7c65)c43)c2)cc1.c1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4ccc5c(oc6ccc7ccccc7c65)c43)c2)cc1.c1ccc(-c2ccc(-n3c4ccccc4c4ccc5cc6c(cc5c43)oc3ccccc36)cc2)cc1.c1ccc(-c2ccc(-n3c4ccccc4c4ccc5ccc6oc7ccccc7c6c5c43)cc2)cc1.c1ccc(-c2ccc(-n3c4ccccc4c4ccc5oc6ccc7ccccc7c6c5c43)cc2)cc1.c1ccc(-c2cccc(-n3c4ccccc4c4ccc5cc6oc7ccccc7c6cc5c43)c2)cc1.

Question 3

What is the InChIKey of 9-(3,5-diphenylphenyl)-14-oxa-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;9-(3,5-diphenylphenyl)-24-oxa-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;15-(3,5-diphenylphenyl)-3-oxa-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene;15-(3,5-diphenylphenyl)-9-oxa-15-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene;15-(3,5-diphenylphenyl)-12-oxa-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;16-(3,5-diphenylphenyl)-12-oxa-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;18-(3,5-diphenylphenyl)-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;22-(3,5-diphenylphenyl)-12-oxa-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene;3-(3-phenylphenyl)-16-oxa-3-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene;3-(4-phenylphenyl)-22-oxa-3-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;23-(4-phenylphenyl)-9-oxa-23-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene;23-(4-phenylphenyl)-12-oxa-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene?

Accepted Answer

The InChIKey is JYCIMHBRTZJFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/8C40H25NO.4C34H21NO/c1-3-11-26(12-4-1)28-23-29(27-13-5-2-6-14-27)25-30(24-28)41-37-17-9-7-15-31(37)33-19-22-36-34(39(33)41)20-21-35-32-16-8-10-18-38(32)42-40(35)36;1-3-11-26(12-4-1)28-23-29(27-13-5-2-6-14-27)25-30(24-28)41-36-17-9-7-15-31(36)33-20-19-32-34(40(33)41)21-22-38-39(32)35-16-8-10-18-37(35)42-38;1-3-13-26(14-4-1)28-23-29(27-15-5-2-6-16-27)25-30(24-28)41-35-21-11-9-19-33(35)37-38-34-20-10-12-22-36(34)42-40(38)32-18-8-7-17-31(32)39(37)41;1-3-13-26(14-4-1)28-23-29(27-15-5-2-6-16-27)25-30(24-28)41-35-21-11-9-19-33(35)38-39(41)32-18-8-7-17-31(32)37-34-20-10-12-22-36(34)42-40(37)38;1-3-11-26(12-4-1)29-23-30(27-13-5-2-6-14-27)25-31(24-29)41-36-18-10-9-17-33(36)34-20-21-35-38-32-16-8-7-15-28(32)19-22-37(38)42-40(35)39(34)41;1-3-11-26(12-4-1)29-23-30(27-13-5-2-6-14-27)25-31(24-29)41-34-18-10-9-17-33(34)38-35(41)20-22-37-40(38)39-32-16-8-7-15-28(32)19-21-36(39)42-37;1-3-11-26(12-4-1)29-21-30(27-13-5-2-6-14-27)23-31(22-29)41-36-18-10-9-17-33(36)34-25-39-35(24-37(34)41)40-32-16-8-7-15-28(32)19-20-38(40)42-39;1-3-11-26(12-4-1)29-21-30(27-13-5-2-6-14-27)23-31(22-29)41-36-18-10-9-17-33(36)34-24-35-39(25-37(34)41)42-38-20-19-28-15-7-8-16-32(28)40(35)38;1-2-9-22(10-3-1)23-11-8-12-25(19-23)35-31-15-6-4-13-26(31)28-18-17-24-20-33-30(21-29(24)34(28)35)27-14-5-7-16-32(27)36-33;1-2-8-22(9-3-1)23-14-18-25(19-15-23)35-29-12-6-4-10-26(29)27-20-16-24-17-21-31-33(32(24)34(27)35)28-11-5-7-13-30(28)36-31;1-2-8-22(9-3-1)23-14-17-25(18-15-23)35-31-12-6-4-10-26(31)28-19-16-24-20-30-27-11-5-7-13-32(27)36-33(30)21-29(24)34(28)35;1-2-8-22(9-3-1)23-14-17-25(18-15-23)35-29-13-7-6-12-27(29)28-19-21-31-33(34(28)35)32-26-11-5-4-10-24(26)16-20-30(32)36-31/h8*1-25H;4*1-21H.

Question 4

What are the key properties of 9-(3,5-diphenylphenyl)-14-oxa-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;9-(3,5-diphenylphenyl)-24-oxa-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;15-(3,5-diphenylphenyl)-3-oxa-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene;15-(3,5-diphenylphenyl)-9-oxa-15-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene;15-(3,5-diphenylphenyl)-12-oxa-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;16-(3,5-diphenylphenyl)-12-oxa-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;18-(3,5-diphenylphenyl)-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;22-(3,5-diphenylphenyl)-12-oxa-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene;3-(3-phenylphenyl)-16-oxa-3-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene;3-(4-phenylphenyl)-22-oxa-3-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;23-(4-phenylphenyl)-9-oxa-23-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene;23-(4-phenylphenyl)-12-oxa-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene?

Accepted Answer

9-(3,5-diphenylphenyl)-14-oxa-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;9-(3,5-diphenylphenyl)-24-oxa-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;15-(3,5-diphenylphenyl)-3-oxa-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene;15-(3,5-diphenylphenyl)-9-oxa-15-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene;15-(3,5-diphenylphenyl)-12-oxa-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;16-(3,5-diphenylphenyl)-12-oxa-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;18-(3,5-diphenylphenyl)-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;22-(3,5-diphenylphenyl)-12-oxa-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene;3-(3-phenylphenyl)-16-oxa-3-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene;3-(4-phenylphenyl)-22-oxa-3-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;23-(4-phenylphenyl)-9-oxa-23-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene;23-(4-phenylphenyl)-12-oxa-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene has a molecular weight of 6123.36 g/mol, XLogP of 127.38, 32 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 9-(3,5-diphenylphenyl)-14-oxa-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;9-(3,5-diphenylphenyl)-24-oxa-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;15-(3,5-diphenylphenyl)-3-oxa-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene;15-(3,5-diphenylphenyl)-9-oxa-15-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene;15-(3,5-diphenylphenyl)-12-oxa-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;16-(3,5-diphenylphenyl)-12-oxa-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;18-(3,5-diphenylphenyl)-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;22-(3,5-diphenylphenyl)-12-oxa-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene;3-(3-phenylphenyl)-16-oxa-3-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene;3-(4-phenylphenyl)-22-oxa-3-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;23-(4-phenylphenyl)-9-oxa-23-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene;23-(4-phenylphenyl)-12-oxa-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene is sourced from PubChem (CID 159058015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	9-(3,5-diphenylphenyl)-14-oxa-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;9-(3,5-diphenylphenyl)-24-oxa-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;15-(3,5-diphenylphenyl)-3-oxa-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene;15-(3,5-diphenylphenyl)-9-oxa-15-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene;15-(3,5-diphenylphenyl)-12-oxa-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;16-(3,5-diphenylphenyl)-12-oxa-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;18-(3,5-diphenylphenyl)-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;22-(3,5-diphenylphenyl)-12-oxa-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene;3-(3-phenylphenyl)-16-oxa-3-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene;3-(4-phenylphenyl)-22-oxa-3-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;23-(4-phenylphenyl)-9-oxa-23-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene;23-(4-phenylphenyl)-12-oxa-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
PubChem CID	159058015
Molecular Formula	C456H284N12O12
Molecular Weight	6123.36 g/mol
Exact Mass	6118.20
IUPAC Name	9-(3,5-diphenylphenyl)-14-oxa-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;9-(3,5-diphenylphenyl)-24-oxa-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;15-(3,5-diphenylphenyl)-3-oxa-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene;15-(3,5-diphenylphenyl)-9-oxa-15-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene;15-(3,5-diphenylphenyl)-12-oxa-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;16-(3,5-diphenylphenyl)-12-oxa-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;18-(3,5-diphenylphenyl)-9-oxa-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;22-(3,5-diphenylphenyl)-12-oxa-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene;3-(3-phenylphenyl)-16-oxa-3-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene;3-(4-phenylphenyl)-22-oxa-3-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;23-(4-phenylphenyl)-9-oxa-23-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene;23-(4-phenylphenyl)-12-oxa-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
SMILES	c1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4c5c(ccc43)oc3ccc4ccccc4c35)c2)cc1.c1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4c5c6ccccc6oc5c5ccccc5c43)c2)cc1.c1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4c5oc6ccccc6c5c5ccccc5c43)c2)cc1.c1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4cc5c(cc43)oc3ccc4ccccc4c35)c2)cc1.c1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4cc5oc6ccc7ccccc7c6c5cc43)c2)cc1.c1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4ccc5c(ccc6c7ccccc7oc65)c43)c2)cc1.c1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4ccc5c(ccc6oc7ccccc7c65)c43)c2)cc1.c1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4ccc5c(oc6ccc7ccccc7c65)c43)c2)cc1.c1ccc(-c2ccc(-n3c4ccccc4c4ccc5cc6c(cc5c43)oc3ccccc36)cc2)cc1.c1ccc(-c2ccc(-n3c4ccccc4c4ccc5ccc6oc7ccccc7c6c5c43)cc2)cc1.c1ccc(-c2ccc(-n3c4ccccc4c4ccc5oc6ccc7ccccc7c6c5c43)cc2)cc1.c1ccc(-c2cccc(-n3c4ccccc4c4ccc5cc6oc7ccccc7c6cc5c43)c2)cc1
InChI	InChI=1S/8C40H25NO.4C34H21NO/c1-3-11-26(12-4-1)28-23-29(27-13-5-2-6-14-27)25-30(24-28)41-37-17-9-7-15-31(37)33-19-22-36-34(39(33)41)20-21-35-32-16-8-10-18-38(32)42-40(35)36;1-3-11-26(12-4-1)28-23-29(27-13-5-2-6-14-27)25-30(24-28)41-36-17-9-7-15-31(36)33-20-19-32-34(40(33)41)21-22-38-39(32)35-16-8-10-18-37(35)42-38;1-3-13-26(14-4-1)28-23-29(27-15-5-2-6-16-27)25-30(24-28)41-35-21-11-9-19-33(35)37-38-34-20-10-12-22-36(34)42-40(38)32-18-8-7-17-31(32)39(37)41;1-3-13-26(14-4-1)28-23-29(27-15-5-2-6-16-27)25-30(24-28)41-35-21-11-9-19-33(35)38-39(41)32-18-8-7-17-31(32)37-34-20-10-12-22-36(34)42-40(37)38;1-3-11-26(12-4-1)29-23-30(27-13-5-2-6-14-27)25-31(24-29)41-36-18-10-9-17-33(36)34-20-21-35-38-32-16-8-7-15-28(32)19-22-37(38)42-40(35)39(34)41;1-3-11-26(12-4-1)29-23-30(27-13-5-2-6-14-27)25-31(24-29)41-34-18-10-9-17-33(34)38-35(41)20-22-37-40(38)39-32-16-8-7-15-28(32)19-21-36(39)42-37;1-3-11-26(12-4-1)29-21-30(27-13-5-2-6-14-27)23-31(22-29)41-36-18-10-9-17-33(36)34-25-39-35(24-37(34)41)40-32-16-8-7-15-28(32)19-20-38(40)42-39;1-3-11-26(12-4-1)29-21-30(27-13-5-2-6-14-27)23-31(22-29)41-36-18-10-9-17-33(36)34-24-35-39(25-37(34)41)42-38-20-19-28-15-7-8-16-32(28)40(35)38;1-2-9-22(10-3-1)23-11-8-12-25(19-23)35-31-15-6-4-13-26(31)28-18-17-24-20-33-30(21-29(24)34(28)35)27-14-5-7-16-32(27)36-33;1-2-8-22(9-3-1)23-14-18-25(19-15-23)35-29-12-6-4-10-26(29)27-20-16-24-17-21-31-33(32(24)34(27)35)28-11-5-7-13-30(28)36-31;1-2-8-22(9-3-1)23-14-17-25(18-15-23)35-31-12-6-4-10-26(31)28-19-16-24-20-30-27-11-5-7-13-32(27)36-33(30)21-29(24)34(28)35;1-2-8-22(9-3-1)23-14-17-25(18-15-23)35-29-13-7-6-12-27(29)28-19-21-31-33(34(28)35)32-26-11-5-4-10-24(26)16-20-30(32)36-31/h81-25H;41-21H
InChIKey	JYCIMHBRTZJFKK-UHFFFAOYSA-N
XLogP	127.38
TPSA	216.84 Å²
H-Bond Donors
H-Bond Acceptors	24
Rotatable Bonds	32
Heavy Atoms	480
Complexity	—

Rule	Value
MW ≤ 500	6123.36
LogP ≤ 5	127.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions