C170H179N7O21S — CID 172923527
[(E)-[3-cyclohexyl-1-(7-nitro-9,9-dipropylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate;[(Z)-[3-cyclopentyl-1-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]propylidene]amino] acetate;[(E)-[2-[9,9-dipropyl-7-(thiophene-2-carbonyl)fluoren-2-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate;[(E)-[2-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate;[(E)-[1-(2-methylphenyl)-2-(7-nitro-9,9-dipropylfluoren-2-yl)-2-oxoethylidene]amino] acetate (PubChem CID 172923527) has the molecular formula C170H179N7O21S and a molecular weight of 2688.40 g/mol. Its IUPAC name is [(E)-[3-cyclohexyl-1-(7-nitro-9,9-dipropylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate;[(Z)-[3-cyclopentyl-1-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]propylidene]amino] acetate;[(E)-[2-[9,9-dipropyl-7-(thiophene-2-carbonyl)fluoren-2-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate;[(E)-[2-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate;[(E)-[1-(2-methylphenyl)-2-(7-nitro-9,9-dipropylfluoren-2-yl)-2-oxoethylidene]amino] acetate.
| Compound Name | [(E)-[3-cyclohexyl-1-(7-nitro-9,9-dipropylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate;[(Z)-[3-cyclopentyl-1-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]propylidene]amino] acetate;[(E)-[2-[9,9-dipropyl-7-(thiophene-2-carbonyl)fluoren-2-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate;[(E)-[2-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate;[(E)-[1-(2-methylphenyl)-2-(7-nitro-9,9-dipropylfluoren-2-yl)-2-oxoethylidene]amino] acetate |
|---|---|
| PubChem CID | 172923527 |
| Molecular Formula | C170H179N7O21S |
| Molecular Weight | 2688.40 g/mol |
| Exact Mass | 2686.29 |
| IUPAC Name | [(E)-[3-cyclohexyl-1-(7-nitro-9,9-dipropylfluoren-2-yl)-1-oxopropan-2-ylidene]amino] acetate;[(Z)-[3-cyclopentyl-1-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]propylidene]amino] acetate;[(E)-[2-[9,9-dipropyl-7-(thiophene-2-carbonyl)fluoren-2-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate;[(E)-[2-[7-(2-methylbenzoyl)-9,9-dipropylfluoren-2-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate;[(E)-[1-(2-methylphenyl)-2-(7-nitro-9,9-dipropylfluoren-2-yl)-2-oxoethylidene]amino] acetate |
| SMILES | CCCC1(CCC)c2cc(C(=O)/C(=N/OC(C)=O)c3ccccc3C)ccc2-c2ccc(C(=O)c3ccccc3C)cc21.CCCC1(CCC)c2cc(C(=O)/C(=N/OC(C)=O)c3ccccc3C)ccc2-c2ccc(C(=O)c3cccs3)cc21.CCCC1(CCC)c2cc(C(=O)/C(=N/OC(C)=O)c3ccccc3C)ccc2-c2ccc([N+](=O)[O-])cc21.CCCC1(CCC)c2cc(C(=O)/C(CC3CCCCC3)=N/OC(C)=O)ccc2-c2ccc([N+](=O)[O-])cc21.CCCC1(CCC)c2cc(C(=O)c3ccccc3C)ccc2-c2ccc(/C(CCC3CCCC3)=N\OC(C)=O)cc21 |
| InChI | InChI=1S/C38H37NO4.C37H43NO3.C35H33NO4S.C30H30N2O5.C30H36N2O5/c1-6-20-38(21-7-2)33-22-27(36(41)30-15-11-9-13-25(30)4)16-18-31(33)32-19-17-28(23-34(32)38)37(42)35(39-43-26(5)40)29-14-10-8-12-24(29)3;1-5-21-37(22-6-2)33-23-28(35(38-41-26(4)39)20-15-27-12-8-9-13-27)16-18-31(33)32-19-17-29(24-34(32)37)36(40)30-14-10-7-11-25(30)3;1-5-17-35(18-6-2)29-20-24(33(38)31-12-9-19-41-31)13-15-27(29)28-16-14-25(21-30(28)35)34(39)32(36-40-23(4)37)26-11-8-7-10-22(26)3;1-5-15-30(16-6-2)26-17-21(11-13-24(26)25-14-12-22(32(35)36)18-27(25)30)29(34)28(31-37-20(4)33)23-10-8-7-9-19(23)3;1-4-15-30(16-5-2)26-18-22(11-13-24(26)25-14-12-23(32(35)36)19-27(25)30)29(34)28(31-37-20(3)33)17-21-9-7-6-8-10-21/h8-19,22-23H,6-7,20-21H2,1-5H3;7,10-11,14,16-19,23-24,27H,5-6,8-9,12-13,15,20-22H2,1-4H3;7-16,19-21H,5-6,17-18H2,1-4H3;7-14,17-18H,5-6,15-16H2,1-4H3;11-14,18-19,21H,4-10,15-17H2,1-3H3/b39-35+;38-35-;36-32+;2*31-28+ |
| InChIKey | LTWRVEGBOCNIHO-BIOMPTEKSA-N |
| XLogP | 40.64 |
| TPSA | 399.07 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 50 |
| Heavy Atoms | 199 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2688.40 |
| LogP ≤ 5 | 40.64 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 27 |
| Structural Alerts | {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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