C167H169F9N10O25S — CID 172944533
[(Z)-[1-[6-(adamantane-1-carbonyl)-9-ethylcarbazol-3-yl]-5-methylsulfanyl-1,5-dioxopentan-2-ylidene]amino] 2-phenylacetate;[(Z)-[1-[6-(cyclohexanecarbonyl)-9-(2,2,2-trifluoroethyl)carbazol-3-yl]-5-methoxy-1,5-dioxopentan-2-ylidene]amino] benzoate;[(Z)-[1-[9-ethyl-6-(2-ethylhexanoyl)carbazol-3-yl]-4-(3H-inden-1-yl)-1-oxobutan-2-ylidene]amino] acetate;[(Z)-[1-[9-ethyl-6-(2,2,2-trifluoroacetyl)carbazol-3-yl]-6,6,6-trifluoro-1-oxohexan-2-ylidene]amino] propanoate;methyl (4Z)-5-[6-(bicyclo[2.2.2]octane-1-carbonyl)-9-ethylcarbazol-3-yl]-5-oxo-4-propanoyloxyiminopentanoate (PubChem CID 172944533) has the molecular formula C167H169F9N10O25S and a molecular weight of 2919.28 g/mol. Its IUPAC name is [(Z)-[1-[6-(adamantane-1-carbonyl)-9-ethylcarbazol-3-yl]-5-methylsulfanyl-1,5-dioxopentan-2-ylidene]amino] 2-phenylacetate;[(Z)-[1-[6-(cyclohexanecarbonyl)-9-(2,2,2-trifluoroethyl)carbazol-3-yl]-5-methoxy-1,5-dioxopentan-2-ylidene]amino] benzoate;[(Z)-[1-[9-ethyl-6-(2-ethylhexanoyl)carbazol-3-yl]-4-(3H-inden-1-yl)-1-oxobutan-2-ylidene]amino] acetate;[(Z)-[1-[9-ethyl-6-(2,2,2-trifluoroacetyl)carbazol-3-yl]-6,6,6-trifluoro-1-oxohexan-2-ylidene]amino] propanoate;methyl (4Z)-5-[6-(bicyclo[2.2.2]octane-1-carbonyl)-9-ethylcarbazol-3-yl]-5-oxo-4-propanoyloxyiminopentanoate.
| Compound Name | [(Z)-[1-[6-(adamantane-1-carbonyl)-9-ethylcarbazol-3-yl]-5-methylsulfanyl-1,5-dioxopentan-2-ylidene]amino] 2-phenylacetate;[(Z)-[1-[6-(cyclohexanecarbonyl)-9-(2,2,2-trifluoroethyl)carbazol-3-yl]-5-methoxy-1,5-dioxopentan-2-ylidene]amino] benzoate;[(Z)-[1-[9-ethyl-6-(2-ethylhexanoyl)carbazol-3-yl]-4-(3H-inden-1-yl)-1-oxobutan-2-ylidene]amino] acetate;[(Z)-[1-[9-ethyl-6-(2,2,2-trifluoroacetyl)carbazol-3-yl]-6,6,6-trifluoro-1-oxohexan-2-ylidene]amino] propanoate;methyl (4Z)-5-[6-(bicyclo[2.2.2]octane-1-carbonyl)-9-ethylcarbazol-3-yl]-5-oxo-4-propanoyloxyiminopentanoate |
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| PubChem CID | 172944533 |
| Molecular Formula | C167H169F9N10O25S |
| Molecular Weight | 2919.28 g/mol |
| Exact Mass | 2917.18 |
| IUPAC Name | [(Z)-[1-[6-(adamantane-1-carbonyl)-9-ethylcarbazol-3-yl]-5-methylsulfanyl-1,5-dioxopentan-2-ylidene]amino] 2-phenylacetate;[(Z)-[1-[6-(cyclohexanecarbonyl)-9-(2,2,2-trifluoroethyl)carbazol-3-yl]-5-methoxy-1,5-dioxopentan-2-ylidene]amino] benzoate;[(Z)-[1-[9-ethyl-6-(2-ethylhexanoyl)carbazol-3-yl]-4-(3H-inden-1-yl)-1-oxobutan-2-ylidene]amino] acetate;[(Z)-[1-[9-ethyl-6-(2,2,2-trifluoroacetyl)carbazol-3-yl]-6,6,6-trifluoro-1-oxohexan-2-ylidene]amino] propanoate;methyl (4Z)-5-[6-(bicyclo[2.2.2]octane-1-carbonyl)-9-ethylcarbazol-3-yl]-5-oxo-4-propanoyloxyiminopentanoate |
| SMILES | CCC(=O)O/N=C(/CCC(=O)OC)C(=O)c1ccc2c(c1)c1cc(C(=O)C34CCC(CC3)CC4)ccc1n2CC.CCC(=O)O/N=C(/CCCC(F)(F)F)C(=O)c1ccc2c(c1)c1cc(C(=O)C(F)(F)F)ccc1n2CC.CCCCC(CC)C(=O)c1ccc2c(c1)c1cc(C(=O)/C(CCC3=CCc4ccccc43)=N\OC(C)=O)ccc1n2CC.CCn1c2ccc(C(=O)/C(CCC(=O)SC)=N\OC(=O)Cc3ccccc3)cc2c2cc(C(=O)C34CC5CC(CC(C5)C3)C4)ccc21.COC(=O)CC/C(=N/OC(=O)c1ccccc1)C(=O)c1ccc2c(c1)c1cc(C(=O)C3CCCCC3)ccc1n2CC(F)(F)F |
| InChI | InChI=1S/C39H40N2O5S.C37H40N2O4.C34H31F3N2O6.C32H36N2O6.C25H22F6N2O4/c1-3-41-33-12-9-28(37(44)32(11-14-36(43)47-2)40-46-35(42)18-24-7-5-4-6-8-24)19-30(33)31-20-29(10-13-34(31)41)38(45)39-21-25-15-26(22-39)17-27(16-25)23-39;1-5-8-11-25(6-2)36(41)28-17-20-34-31(22-28)32-23-29(18-21-35(32)39(34)7-3)37(42)33(38-43-24(4)40)19-16-27-15-14-26-12-9-10-13-30(26)27;1-44-30(40)17-14-27(38-45-33(43)22-10-6-3-7-11-22)32(42)24-13-16-29-26(19-24)25-18-23(31(41)21-8-4-2-5-9-21)12-15-28(25)39(29)20-34(35,36)37;1-4-28(35)40-33-25(8-11-29(36)39-3)30(37)21-6-9-26-23(18-21)24-19-22(7-10-27(24)34(26)5-2)31(38)32-15-12-20(13-16-32)14-17-32;1-3-21(34)37-32-18(6-5-11-24(26,27)28)22(35)14-7-9-19-16(12-14)17-13-15(23(36)25(29,30)31)8-10-20(17)33(19)4-2/h4-10,12-13,19-20,25-27H,3,11,14-18,21-23H2,1-2H3;9-10,12-13,15,17-18,20-23,25H,5-8,11,14,16,19H2,1-4H3;3,6-7,10-13,15-16,18-19,21H,2,4-5,8-9,14,17,20H2,1H3;6-7,9-10,18-20H,4-5,8,11-17H2,1-3H3;7-10,12-13H,3-6,11H2,1-2H3/b40-32-;38-33-;38-27-;33-25-;32-18- |
| InChIKey | GETQDGSJHYWIGS-HNTUVWOFSA-N |
| XLogP | 37.61 |
| TPSA | 458.32 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 53 |
| Heavy Atoms | 212 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2919.28 |
| LogP ≤ 5 | 37.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 36 |
| Structural Alerts | {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'} |
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