9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;1-[14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[2,3-c]pyridine;4-[14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;bis(9-[4-(3-phenylphenyl)phenyl]-14-(4-phenylquinazolin-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene)
C292H186N22S2 — CID 159410343
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;1-[14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[2,3-c]pyridine;4-[14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;bis(9-[4-(3-phenylphenyl)phenyl]-14-(4-phenylquinazolin-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene)
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(-c3ccc(-n4c5ccccc5c5c6c7ccccc7n(-c7ccc(-c8ccccc8)cc7)c6ccc54)cc3)c2)c([2H])c1[2H].c1ccc(-c2cccc(-c3ccc(-n4c5ccccc5c5c6c7ccccc7n(-c7nc(-c8ccccc8)c8ccccc8n7)c6ccc54)cc3)c2)cc1.c1ccc(-c2cccc(-c3ccc(-n4c5ccccc5c5c6c7ccccc7n(-c7nc(-c8ccccc8)c8ccccc8n7)c6ccc54)cc3)c2)cc1.c1ccc(-c2cccc(-c3ccc(-n4c5ccccc5c5c6c7ccccc7n(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c6ccc54)cc3)c2)cc1.c1ccc(-c2cccc(-c3ccc(-n4c5ccccc5c5c6c7ccccc7n(-c7nccc8c7sc7ccccc78)c6ccc54)cc3)c2)cc1.c1ccc(-c2cccc(-c3ccc(-n4c5ccccc5c5c6c7ccccc7n(-c7ncnc8c7sc7ccccc78)c6ccc54)cc3)c2)cc1
InChIInChI=1S/C51H33N5.2C50H32N4.C48H32N2.C47H29N3S.C46H28N4S/c1-4-15-34(16-5-1)38-21-14-22-39(33-38)35-27-29-40(30-28-35)55-43-25-12-10-23-41(43)47-45(55)31-32-46-48(47)42-24-11-13-26-44(42)56(46)51-53-49(36-17-6-2-7-18-36)52-50(54-51)37-19-8-3-9-20-37;2*1-3-14-33(15-4-1)36-18-13-19-37(32-36)34-26-28-38(29-27-34)53-43-24-11-8-21-40(43)47-45(53)30-31-46-48(47)41-22-9-12-25-44(41)54(46)50-51-42-23-10-7-20-39(42)49(52-50)35-16-5-2-6-17-35;1-3-12-33(13-4-1)35-22-26-39(27-23-35)49-43-20-9-7-18-41(43)47-45(49)30-31-46-48(47)42-19-8-10-21-44(42)50(46)40-28-24-36(25-29-40)38-17-11-16-37(32-38)34-14-5-2-6-15-34;1-2-11-30(12-3-1)32-13-10-14-33(29-32)31-21-23-34(24-22-31)49-39-18-7-4-16-37(39)44-41(49)25-26-42-45(44)38-17-5-8-19-40(38)50(42)47-46-36(27-28-48-47)35-15-6-9-20-43(35)51-46;1-2-11-29(12-3-1)31-13-10-14-32(27-31)30-21-23-33(24-22-30)49-37-18-7-4-15-34(37)42-39(49)25-26-40-43(42)35-16-5-8-19-38(35)50(40)46-45-44(47-28-48-46)36-17-6-9-20-41(36)51-45/h1-33H;2*1-32H;1-32H;1-29H;1-28H/i;;;2D,5D,6D,14D,15D;;
InChIKeyLOMNETSLISGFQV-YFTNSIBLSA-N
MW4072.02 g/mol
LogP76.62
Rot. Bonds29
About 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;1-[14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[2,3-c]pyridine;4-[14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;bis(9-[4-(3-phenylphenyl)phenyl]-14-(4-phenylquinazolin-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene)
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;1-[14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[2,3-c]pyridine;4-[14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;bis(9-[4-(3-phenylphenyl)phenyl]-14-(4-phenylquinazolin-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene) (PubChem CID 159410343) has the molecular formula C292H186N22S2 and a molecular weight of 4072.02 g/mol. Its IUPAC name is 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;1-[14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[2,3-c]pyridine;4-[14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;bis(9-[4-(3-phenylphenyl)phenyl]-14-(4-phenylquinazolin-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene).
Molecular Properties
| Compound Name | 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;1-[14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[2,3-c]pyridine;4-[14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;bis(9-[4-(3-phenylphenyl)phenyl]-14-(4-phenylquinazolin-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene) |
|---|---|
| PubChem CID | 159410343 |
| Molecular Formula | C292H186N22S2 |
| Molecular Weight | 4072.02 g/mol |
| Exact Mass | 4068.50 |
| IUPAC Name | 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;1-[14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[2,3-c]pyridine;4-[14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;bis(9-[4-(3-phenylphenyl)phenyl]-14-(4-phenylquinazolin-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene) |
| SMILES | [2H]c1c([2H])c([2H])c(-c2cccc(-c3ccc(-n4c5ccccc5c5c6c7ccccc7n(-c7ccc(-c8ccccc8)cc7)c6ccc54)cc3)c2)c([2H])c1[2H].c1ccc(-c2cccc(-c3ccc(-n4c5ccccc5c5c6c7ccccc7n(-c7nc(-c8ccccc8)c8ccccc8n7)c6ccc54)cc3)c2)cc1.c1ccc(-c2cccc(-c3ccc(-n4c5ccccc5c5c6c7ccccc7n(-c7nc(-c8ccccc8)c8ccccc8n7)c6ccc54)cc3)c2)cc1.c1ccc(-c2cccc(-c3ccc(-n4c5ccccc5c5c6c7ccccc7n(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c6ccc54)cc3)c2)cc1.c1ccc(-c2cccc(-c3ccc(-n4c5ccccc5c5c6c7ccccc7n(-c7nccc8c7sc7ccccc78)c6ccc54)cc3)c2)cc1.c1ccc(-c2cccc(-c3ccc(-n4c5ccccc5c5c6c7ccccc7n(-c7ncnc8c7sc7ccccc78)c6ccc54)cc3)c2)cc1 |
| InChI | InChI=1S/C51H33N5.2C50H32N4.C48H32N2.C47H29N3S.C46H28N4S/c1-4-15-34(16-5-1)38-21-14-22-39(33-38)35-27-29-40(30-28-35)55-43-25-12-10-23-41(43)47-45(55)31-32-46-48(47)42-24-11-13-26-44(42)56(46)51-53-49(36-17-6-2-7-18-36)52-50(54-51)37-19-8-3-9-20-37;2*1-3-14-33(15-4-1)36-18-13-19-37(32-36)34-26-28-38(29-27-34)53-43-24-11-8-21-40(43)47-45(53)30-31-46-48(47)41-22-9-12-25-44(41)54(46)50-51-42-23-10-7-20-39(42)49(52-50)35-16-5-2-6-17-35;1-3-12-33(13-4-1)35-22-26-39(27-23-35)49-43-20-9-7-18-41(43)47-45(49)30-31-46-48(47)42-19-8-10-21-44(42)50(46)40-28-24-36(25-29-40)38-17-11-16-37(32-38)34-14-5-2-6-15-34;1-2-11-30(12-3-1)32-13-10-14-33(29-32)31-21-23-34(24-22-31)49-39-18-7-4-16-37(39)44-41(49)25-26-42-45(44)38-17-5-8-19-40(38)50(42)47-46-36(27-28-48-47)35-15-6-9-20-43(35)51-46;1-2-11-29(12-3-1)31-13-10-14-32(27-31)30-21-23-33(24-22-30)49-37-18-7-4-15-34(37)42-39(49)25-26-40-43(42)35-16-5-8-19-38(35)50(40)46-45-44(47-28-48-46)36-17-6-9-20-41(36)51-45/h1-33H;2*1-32H;1-32H;1-29H;1-28H/i;;;2D,5D,6D,14D,15D;; |
| InChIKey | LOMNETSLISGFQV-YFTNSIBLSA-N |
| XLogP | 76.62 |
| TPSA | 188.06 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 29 |
| Heavy Atoms | 316 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4072.02 |
| LogP ≤ 5 | 76.62 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 24 |
Frequently Asked Questions
What is the IUPAC name of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;1-[14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[2,3-c]pyridine;4-[14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;bis(9-[4-(3-phenylphenyl)phenyl]-14-(4-phenylquinazolin-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene)?
The IUPAC name of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;1-[14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[2,3-c]pyridine;4-[14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;bis(9-[4-(3-phenylphenyl)phenyl]-14-(4-phenylquinazolin-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene) (CID 159410343) is 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;1-[14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[2,3-c]pyridine;4-[14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;bis(9-[4-(3-phenylphenyl)phenyl]-14-(4-phenylquinazolin-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene).
What is the SMILES notation for 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;1-[14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[2,3-c]pyridine;4-[14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;bis(9-[4-(3-phenylphenyl)phenyl]-14-(4-phenylquinazolin-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene)?
The canonical SMILES for 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;1-[14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[2,3-c]pyridine;4-[14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;bis(9-[4-(3-phenylphenyl)phenyl]-14-(4-phenylquinazolin-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene) is [2H]c1c([2H])c([2H])c(-c2cccc(-c3ccc(-n4c5ccccc5c5c6c7ccccc7n(-c7ccc(-c8ccccc8)cc7)c6ccc54)cc3)c2)c([2H])c1[2H].c1ccc(-c2cccc(-c3ccc(-n4c5ccccc5c5c6c7ccccc7n(-c7nc(-c8ccccc8)c8ccccc8n7)c6ccc54)cc3)c2)cc1.c1ccc(-c2cccc(-c3ccc(-n4c5ccccc5c5c6c7ccccc7n(-c7nc(-c8ccccc8)c8ccccc8n7)c6ccc54)cc3)c2)cc1.c1ccc(-c2cccc(-c3ccc(-n4c5ccccc5c5c6c7ccccc7n(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c6ccc54)cc3)c2)cc1.c1ccc(-c2cccc(-c3ccc(-n4c5ccccc5c5c6c7ccccc7n(-c7nccc8c7sc7ccccc78)c6ccc54)cc3)c2)cc1.c1ccc(-c2cccc(-c3ccc(-n4c5ccccc5c5c6c7ccccc7n(-c7ncnc8c7sc7ccccc78)c6ccc54)cc3)c2)cc1.
What is the InChIKey of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;1-[14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[2,3-c]pyridine;4-[14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;bis(9-[4-(3-phenylphenyl)phenyl]-14-(4-phenylquinazolin-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene)?
The InChIKey is LOMNETSLISGFQV-YFTNSIBLSA-N. The full InChI is InChI=1S/C51H33N5.2C50H32N4.C48H32N2.C47H29N3S.C46H28N4S/c1-4-15-34(16-5-1)38-21-14-22-39(33-38)35-27-29-40(30-28-35)55-43-25-12-10-23-41(43)47-45(55)31-32-46-48(47)42-24-11-13-26-44(42)56(46)51-53-49(36-17-6-2-7-18-36)52-50(54-51)37-19-8-3-9-20-37;2*1-3-14-33(15-4-1)36-18-13-19-37(32-36)34-26-28-38(29-27-34)53-43-24-11-8-21-40(43)47-45(53)30-31-46-48(47)41-22-9-12-25-44(41)54(46)50-51-42-23-10-7-20-39(42)49(52-50)35-16-5-2-6-17-35;1-3-12-33(13-4-1)35-22-26-39(27-23-35)49-43-20-9-7-18-41(43)47-45(49)30-31-46-48(47)42-19-8-10-21-44(42)50(46)40-28-24-36(25-29-40)38-17-11-16-37(32-38)34-14-5-2-6-15-34;1-2-11-30(12-3-1)32-13-10-14-33(29-32)31-21-23-34(24-22-31)49-39-18-7-4-16-37(39)44-41(49)25-26-42-45(44)38-17-5-8-19-40(38)50(42)47-46-36(27-28-48-47)35-15-6-9-20-43(35)51-46;1-2-11-29(12-3-1)31-13-10-14-32(27-31)30-21-23-33(24-22-30)49-37-18-7-4-15-34(37)42-39(49)25-26-40-43(42)35-16-5-8-19-38(35)50(40)46-45-44(47-28-48-46)36-17-6-9-20-41(36)51-45/h1-33H;2*1-32H;1-32H;1-29H;1-28H/i;;;2D,5D,6D,14D,15D;;.
What are the key properties of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;1-[14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[2,3-c]pyridine;4-[14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;bis(9-[4-(3-phenylphenyl)phenyl]-14-(4-phenylquinazolin-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene)?
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;1-[14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[2,3-c]pyridine;4-[14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;bis(9-[4-(3-phenylphenyl)phenyl]-14-(4-phenylquinazolin-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene) has a molecular weight of 4072.02 g/mol, XLogP of 76.62, 29 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;1-[14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[2,3-c]pyridine;4-[14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;bis(9-[4-(3-phenylphenyl)phenyl]-14-(4-phenylquinazolin-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene) is sourced from PubChem (CID 159410343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159410343 — identifiers, structure, computed properties (public domain)
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