2-(3,19-diphenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-7-yl)-5-phenyl-1,3,4-oxadiazole;7-(2,6-diphenylpyrimidin-4-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;7-(4,6-diphenylpyrimidin-2-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;7-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;2-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-7-yl)phenyl]-1,3-benzothiazole;3-phenyl-7-(2-phenylpyrimidin-5-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene
C264H164N18OS — CID 159619500
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-(3,19-diphenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-7-yl)-5-phenyl-1,3,4-oxadiazole;7-(2,6-diphenylpyrimidin-4-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;7-(4,6-diphenylpyrimidin-2-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;7-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;2-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-7-yl)phenyl]-1,3-benzothiazole;3-phenyl-7-(2-phenylpyrimidin-5-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene
SMILESc1ccc(-c2cc(-c3ccc4c(c3)c3c5ccccc5c5ccc6ccccc6c5c3n4-c3ccccc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)c3c5ccccc5c5ccc6ccccc6c5c3n4-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)c3c5ccccc5c5ccc6ccccc6c5c3n4-c3ccccc3)n2)cc1.c1ccc(-c2ncc(-c3ccc4c(c3)c3c5ccccc5c5ccc6ccccc6c5c3n4-c3ccccc3)cn2)cc1.c1ccc(-c2nnc(-c3ccc4c(c3)c3c5ccccc5c5cc(-c6ccccc6)c6ccccc6c5c3n4-c3ccccc3)o2)cc1.c1ccc(-n2c3ccc(-c4ccc(-c5nc6ccccc6s5)cc4)cc3c3c4ccccc4c4ccc5ccccc5c4c32)cc1
InChIInChI=1S/2C46H29N3.C45H28N4.C44H27N3O.C43H26N2S.C40H25N3/c1-4-15-31(16-5-1)40-29-41(48-46(47-40)32-17-6-2-7-18-32)33-25-27-42-39(28-33)44-37-23-13-12-22-36(37)38-26-24-30-14-10-11-21-35(30)43(38)45(44)49(42)34-19-8-3-9-20-34;1-4-15-31(16-5-1)40-29-41(32-17-6-2-7-18-32)48-46(47-40)33-25-27-42-39(28-33)44-37-23-13-12-22-36(37)38-26-24-30-14-10-11-21-35(30)43(38)45(44)49(42)34-19-8-3-9-20-34;1-4-15-30(16-5-1)43-46-44(31-17-6-2-7-18-31)48-45(47-43)32-25-27-39-38(28-32)41-36-23-13-12-22-35(36)37-26-24-29-14-10-11-21-34(29)40(37)42(41)49(39)33-19-8-3-9-20-33;1-4-14-28(15-5-1)36-27-37-33-21-11-13-23-35(33)41-38-26-30(44-46-45-43(48-44)29-16-6-2-7-17-29)24-25-39(38)47(31-18-8-3-9-19-31)42(41)40(37)34-22-12-10-20-32(34)36;1-2-11-31(12-3-1)45-38-25-23-30(27-18-20-29(21-19-27)43-44-37-16-8-9-17-39(37)46-43)26-36(38)41-34-15-7-6-14-33(34)35-24-22-28-10-4-5-13-32(28)40(35)42(41)45;1-3-12-27(13-4-1)40-41-24-29(25-42-40)28-20-22-36-35(23-28)38-33-18-10-9-17-32(33)34-21-19-26-11-7-8-16-31(26)37(34)39(38)43(36)30-14-5-2-6-15-30/h2*1-29H;1-28H;1-27H;1-26H;1-25H
InChIKeyMNSDVKZARFMXBD-UHFFFAOYSA-N
MW3636.41 g/mol
LogP69.68
Rot. Bonds22
About 2-(3,19-diphenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-7-yl)-5-phenyl-1,3,4-oxadiazole;7-(2,6-diphenylpyrimidin-4-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;7-(4,6-diphenylpyrimidin-2-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;7-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;2-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-7-yl)phenyl]-1,3-benzothiazole;3-phenyl-7-(2-phenylpyrimidin-5-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene
2-(3,19-diphenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-7-yl)-5-phenyl-1,3,4-oxadiazole;7-(2,6-diphenylpyrimidin-4-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;7-(4,6-diphenylpyrimidin-2-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;7-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;2-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-7-yl)phenyl]-1,3-benzothiazole;3-phenyl-7-(2-phenylpyrimidin-5-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene (PubChem CID 159619500) has the molecular formula C264H164N18OS and a molecular weight of 3636.41 g/mol. Its IUPAC name is 2-(3,19-diphenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-7-yl)-5-phenyl-1,3,4-oxadiazole;7-(2,6-diphenylpyrimidin-4-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;7-(4,6-diphenylpyrimidin-2-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;7-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;2-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-7-yl)phenyl]-1,3-benzothiazole;3-phenyl-7-(2-phenylpyrimidin-5-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene.
Molecular Properties
| Compound Name | 2-(3,19-diphenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-7-yl)-5-phenyl-1,3,4-oxadiazole;7-(2,6-diphenylpyrimidin-4-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;7-(4,6-diphenylpyrimidin-2-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;7-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;2-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-7-yl)phenyl]-1,3-benzothiazole;3-phenyl-7-(2-phenylpyrimidin-5-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene |
|---|---|
| PubChem CID | 159619500 |
| Molecular Formula | C264H164N18OS |
| Molecular Weight | 3636.41 g/mol |
| Exact Mass | 3633.31 |
| IUPAC Name | 2-(3,19-diphenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-7-yl)-5-phenyl-1,3,4-oxadiazole;7-(2,6-diphenylpyrimidin-4-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;7-(4,6-diphenylpyrimidin-2-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;7-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;2-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-7-yl)phenyl]-1,3-benzothiazole;3-phenyl-7-(2-phenylpyrimidin-5-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene |
| SMILES | c1ccc(-c2cc(-c3ccc4c(c3)c3c5ccccc5c5ccc6ccccc6c5c3n4-c3ccccc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)c3c5ccccc5c5ccc6ccccc6c5c3n4-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)c3c5ccccc5c5ccc6ccccc6c5c3n4-c3ccccc3)n2)cc1.c1ccc(-c2ncc(-c3ccc4c(c3)c3c5ccccc5c5ccc6ccccc6c5c3n4-c3ccccc3)cn2)cc1.c1ccc(-c2nnc(-c3ccc4c(c3)c3c5ccccc5c5cc(-c6ccccc6)c6ccccc6c5c3n4-c3ccccc3)o2)cc1.c1ccc(-n2c3ccc(-c4ccc(-c5nc6ccccc6s5)cc4)cc3c3c4ccccc4c4ccc5ccccc5c4c32)cc1 |
| InChI | InChI=1S/2C46H29N3.C45H28N4.C44H27N3O.C43H26N2S.C40H25N3/c1-4-15-31(16-5-1)40-29-41(48-46(47-40)32-17-6-2-7-18-32)33-25-27-42-39(28-33)44-37-23-13-12-22-36(37)38-26-24-30-14-10-11-21-35(30)43(38)45(44)49(42)34-19-8-3-9-20-34;1-4-15-31(16-5-1)40-29-41(32-17-6-2-7-18-32)48-46(47-40)33-25-27-42-39(28-33)44-37-23-13-12-22-36(37)38-26-24-30-14-10-11-21-35(30)43(38)45(44)49(42)34-19-8-3-9-20-34;1-4-15-30(16-5-1)43-46-44(31-17-6-2-7-18-31)48-45(47-43)32-25-27-39-38(28-32)41-36-23-13-12-22-35(36)37-26-24-29-14-10-11-21-34(29)40(37)42(41)49(39)33-19-8-3-9-20-33;1-4-14-28(15-5-1)36-27-37-33-21-11-13-23-35(33)41-38-26-30(44-46-45-43(48-44)29-16-6-2-7-17-29)24-25-39(38)47(31-18-8-3-9-19-31)42(41)40(37)34-22-12-10-20-32(34)36;1-2-11-31(12-3-1)45-38-25-23-30(27-18-20-29(21-19-27)43-44-37-16-8-9-17-39(37)46-43)26-36(38)41-34-15-7-6-14-33(34)35-24-22-28-10-4-5-13-32(28)40(35)42(41)45;1-3-12-27(13-4-1)40-41-24-29(25-42-40)28-20-22-36-35(23-28)38-33-18-10-9-17-32(33)34-21-19-26-11-7-8-16-31(26)37(34)39(38)43(36)30-14-5-2-6-15-30/h2*1-29H;1-28H;1-27H;1-26H;1-25H |
| InChIKey | MNSDVKZARFMXBD-UHFFFAOYSA-N |
| XLogP | 69.68 |
| TPSA | 197.40 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 284 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3636.41 |
| LogP ≤ 5 | 69.68 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 20 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-(3,19-diphenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-7-yl)-5-phenyl-1,3,4-oxadiazole;7-(2,6-diphenylpyrimidin-4-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;7-(4,6-diphenylpyrimidin-2-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;7-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;2-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-7-yl)phenyl]-1,3-benzothiazole;3-phenyl-7-(2-phenylpyrimidin-5-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene?
The IUPAC name of 2-(3,19-diphenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-7-yl)-5-phenyl-1,3,4-oxadiazole;7-(2,6-diphenylpyrimidin-4-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;7-(4,6-diphenylpyrimidin-2-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;7-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;2-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-7-yl)phenyl]-1,3-benzothiazole;3-phenyl-7-(2-phenylpyrimidin-5-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene (CID 159619500) is 2-(3,19-diphenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-7-yl)-5-phenyl-1,3,4-oxadiazole;7-(2,6-diphenylpyrimidin-4-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;7-(4,6-diphenylpyrimidin-2-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;7-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;2-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-7-yl)phenyl]-1,3-benzothiazole;3-phenyl-7-(2-phenylpyrimidin-5-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene.
What is the SMILES notation for 2-(3,19-diphenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-7-yl)-5-phenyl-1,3,4-oxadiazole;7-(2,6-diphenylpyrimidin-4-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;7-(4,6-diphenylpyrimidin-2-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;7-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;2-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-7-yl)phenyl]-1,3-benzothiazole;3-phenyl-7-(2-phenylpyrimidin-5-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene?
The canonical SMILES for 2-(3,19-diphenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-7-yl)-5-phenyl-1,3,4-oxadiazole;7-(2,6-diphenylpyrimidin-4-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;7-(4,6-diphenylpyrimidin-2-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;7-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;2-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-7-yl)phenyl]-1,3-benzothiazole;3-phenyl-7-(2-phenylpyrimidin-5-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene is c1ccc(-c2cc(-c3ccc4c(c3)c3c5ccccc5c5ccc6ccccc6c5c3n4-c3ccccc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)c3c5ccccc5c5ccc6ccccc6c5c3n4-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)c3c5ccccc5c5ccc6ccccc6c5c3n4-c3ccccc3)n2)cc1.c1ccc(-c2ncc(-c3ccc4c(c3)c3c5ccccc5c5ccc6ccccc6c5c3n4-c3ccccc3)cn2)cc1.c1ccc(-c2nnc(-c3ccc4c(c3)c3c5ccccc5c5cc(-c6ccccc6)c6ccccc6c5c3n4-c3ccccc3)o2)cc1.c1ccc(-n2c3ccc(-c4ccc(-c5nc6ccccc6s5)cc4)cc3c3c4ccccc4c4ccc5ccccc5c4c32)cc1.
What is the InChIKey of 2-(3,19-diphenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-7-yl)-5-phenyl-1,3,4-oxadiazole;7-(2,6-diphenylpyrimidin-4-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;7-(4,6-diphenylpyrimidin-2-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;7-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;2-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-7-yl)phenyl]-1,3-benzothiazole;3-phenyl-7-(2-phenylpyrimidin-5-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene?
The InChIKey is MNSDVKZARFMXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C46H29N3.C45H28N4.C44H27N3O.C43H26N2S.C40H25N3/c1-4-15-31(16-5-1)40-29-41(48-46(47-40)32-17-6-2-7-18-32)33-25-27-42-39(28-33)44-37-23-13-12-22-36(37)38-26-24-30-14-10-11-21-35(30)43(38)45(44)49(42)34-19-8-3-9-20-34;1-4-15-31(16-5-1)40-29-41(32-17-6-2-7-18-32)48-46(47-40)33-25-27-42-39(28-33)44-37-23-13-12-22-36(37)38-26-24-30-14-10-11-21-35(30)43(38)45(44)49(42)34-19-8-3-9-20-34;1-4-15-30(16-5-1)43-46-44(31-17-6-2-7-18-31)48-45(47-43)32-25-27-39-38(28-32)41-36-23-13-12-22-35(36)37-26-24-29-14-10-11-21-34(29)40(37)42(41)49(39)33-19-8-3-9-20-33;1-4-14-28(15-5-1)36-27-37-33-21-11-13-23-35(33)41-38-26-30(44-46-45-43(48-44)29-16-6-2-7-17-29)24-25-39(38)47(31-18-8-3-9-19-31)42(41)40(37)34-22-12-10-20-32(34)36;1-2-11-31(12-3-1)45-38-25-23-30(27-18-20-29(21-19-27)43-44-37-16-8-9-17-39(37)46-43)26-36(38)41-34-15-7-6-14-33(34)35-24-22-28-10-4-5-13-32(28)40(35)42(41)45;1-3-12-27(13-4-1)40-41-24-29(25-42-40)28-20-22-36-35(23-28)38-33-18-10-9-17-32(33)34-21-19-26-11-7-8-16-31(26)37(34)39(38)43(36)30-14-5-2-6-15-30/h2*1-29H;1-28H;1-27H;1-26H;1-25H.
What are the key properties of 2-(3,19-diphenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-7-yl)-5-phenyl-1,3,4-oxadiazole;7-(2,6-diphenylpyrimidin-4-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;7-(4,6-diphenylpyrimidin-2-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;7-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;2-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-7-yl)phenyl]-1,3-benzothiazole;3-phenyl-7-(2-phenylpyrimidin-5-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene?
2-(3,19-diphenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-7-yl)-5-phenyl-1,3,4-oxadiazole;7-(2,6-diphenylpyrimidin-4-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;7-(4,6-diphenylpyrimidin-2-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;7-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;2-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-7-yl)phenyl]-1,3-benzothiazole;3-phenyl-7-(2-phenylpyrimidin-5-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene has a molecular weight of 3636.41 g/mol, XLogP of 69.68, 22 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,19-diphenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-7-yl)-5-phenyl-1,3,4-oxadiazole;7-(2,6-diphenylpyrimidin-4-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;7-(4,6-diphenylpyrimidin-2-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;7-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;2-[4-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-7-yl)phenyl]-1,3-benzothiazole;3-phenyl-7-(2-phenylpyrimidin-5-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene is sourced from PubChem (CID 159619500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159619500 — identifiers, structure, computed properties (public domain)
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