9-[2-(9,9-dipropylfluoren-2-yl)oxyethoxy]-3,5-dimethyl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13,15,17(25),19,21,23-undecaene;4-indolizin-2-yl-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(4-indolizin-2-ylphenyl)-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(4-indolizin-3-ylphenyl)-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene
C167H124N18O7+8 — CID 157075911
Data last refreshed: (MolForge compound catalog, from PubChem)
About 9-[2-(9,9-dipropylfluoren-2-yl)oxyethoxy]-3,5-dimethyl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13,15,17(25),19,21,23-undecaene;4-indolizin-2-yl-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(4-indolizin-2-ylphenyl)-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(4-indolizin-3-ylphenyl)-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene
9-[2-(9,9-dipropylfluoren-2-yl)oxyethoxy]-3,5-dimethyl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13,15,17(25),19,21,23-undecaene;4-indolizin-2-yl-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(4-indolizin-2-ylphenyl)-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(4-indolizin-3-ylphenyl)-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene (PubChem CID 157075911) has the molecular formula C167H124N18O7+8 and a molecular weight of 2494.95 g/mol. Its IUPAC name is 9-[2-(9,9-dipropylfluoren-2-yl)oxyethoxy]-3,5-dimethyl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13,15,17(25),19,21,23-undecaene;4-indolizin-2-yl-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(4-indolizin-2-ylphenyl)-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(4-indolizin-3-ylphenyl)-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene.
Molecular Properties
| Compound Name | 9-[2-(9,9-dipropylfluoren-2-yl)oxyethoxy]-3,5-dimethyl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13,15,17(25),19,21,23-undecaene;4-indolizin-2-yl-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(4-indolizin-2-ylphenyl)-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(4-indolizin-3-ylphenyl)-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene |
|---|---|
| PubChem CID | 157075911 |
| Molecular Formula | C167H124N18O7+8 |
| Molecular Weight | 2494.95 g/mol |
| Exact Mass | 2492.99 |
| IUPAC Name | 9-[2-(9,9-dipropylfluoren-2-yl)oxyethoxy]-3,5-dimethyl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13,15,17(25),19,21,23-undecaene;4-indolizin-2-yl-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(4-indolizin-2-ylphenyl)-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(4-indolizin-3-ylphenyl)-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene |
| SMILES | CCCC1(CCC)c2ccccc2-c2ccc(OCCOc3cc4c5c(c3)-n3c(C)cc(C)[n+]3C53c5c(cccc5Oc5cccc[n+]53)O4)cc21.Cc1c(-c2cc3ccccn3c2)c(C)[n+]2n1-c1cccc3c1C21c2c(ccc4c5ccccc5n(c24)-c2cccc[n+]21)O3.Cc1c(-c2ccc(-c3cc4ccccn4c3)cc2)c(C)[n+]2n1-c1cccc3c1C21c2c(ccc4c5ccccc5n(c24)-c2cccc[n+]21)O3.Cc1c(-c2ccc(-c3ccc4ccccn34)cc2)c(C)[n+]2n1-c1cccc3c1C21c2c(ccc4c5ccccc5n(c24)-c2cccc[n+]21)O3 |
| InChI | InChI=1S/C44H41N3O4.2C43H29N5O.C37H25N5O/c1-5-19-43(20-6-2)34-13-8-7-12-32(34)33-18-17-30(25-35(33)43)48-22-23-49-31-26-36-41-39(27-31)50-37-14-11-15-38-42(37)44(41,45-21-10-9-16-40(45)51-38)47-29(4)24-28(3)46(36)47;1-26-39(29-18-16-28(17-19-29)33-22-20-30-10-5-7-24-44(30)33)27(2)48-43-40-35(47(26)48)13-9-14-36(40)49-37-23-21-32-31-11-3-4-12-34(31)46(42(32)41(37)43)38-15-6-8-25-45(38)43;1-26-39(29-18-16-28(17-19-29)30-24-31-10-5-7-22-44(31)25-30)27(2)48-43-40-35(47(26)48)13-9-14-36(40)49-37-21-20-33-32-11-3-4-12-34(32)46(42(33)41(37)43)38-15-6-8-23-45(38)43;1-22-33(24-20-25-10-5-7-18-38(25)21-24)23(2)42-37-34-29(41(22)42)13-9-14-30(34)43-31-17-16-27-26-11-3-4-12-28(26)40(36(27)35(31)37)32-15-6-8-19-39(32)37/h7-18,21,24-27H,5-6,19-20,22-23H2,1-4H3;2*3-25H,1-2H3;3-21H,1-2H3/q4*+2 |
| InChIKey | DTZUIPIFNTZFHD-UHFFFAOYSA-N |
| XLogP | 32.30 |
| TPSA | 143.39 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 192 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2494.95 |
| LogP ≤ 5 | 32.30 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 17 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
|---|
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Sources
- PubChem CID 157075911 — identifiers, structure, computed properties (public domain)
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