C151H130N42O13Si — CID 161047219
(2E,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-hydroxycyclohexan-1-one;(2E,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-(hydroxymethyl)cyclohexan-1-one;(2E,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-methoxycyclohexan-1-one;(2E,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one;(3E,5E)-3,5-bis[(4-azidophenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid;(2E,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-trimethylsilylcyclohexan-1-one;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-hydroxycyclohexan-1-one (PubChem CID 161047219) has the molecular formula C151H130N42O13Si and a molecular weight of 2769.07 g/mol. Its IUPAC name is (2E,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-hydroxycyclohexan-1-one;(2E,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-(hydroxymethyl)cyclohexan-1-one;(2E,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-methoxycyclohexan-1-one;(2E,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one;(3E,5E)-3,5-bis[(4-azidophenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid;(2E,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-trimethylsilylcyclohexan-1-one;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-hydroxycyclohexan-1-one.
| Compound Name | (2E,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-hydroxycyclohexan-1-one;(2E,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-(hydroxymethyl)cyclohexan-1-one;(2E,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-methoxycyclohexan-1-one;(2E,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one;(3E,5E)-3,5-bis[(4-azidophenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid;(2E,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-trimethylsilylcyclohexan-1-one;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-hydroxycyclohexan-1-one |
|---|---|
| PubChem CID | 161047219 |
| Molecular Formula | C151H130N42O13Si |
| Molecular Weight | 2769.07 g/mol |
| Exact Mass | 2767.06 |
| IUPAC Name | (2E,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-hydroxycyclohexan-1-one;(2E,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-(hydroxymethyl)cyclohexan-1-one;(2E,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-methoxycyclohexan-1-one;(2E,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one;(3E,5E)-3,5-bis[(4-azidophenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid;(2E,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-trimethylsilylcyclohexan-1-one;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-hydroxycyclohexan-1-one |
| SMILES | CC1C/C(=C\c2ccc(N=[N+]=[N-])cc2)C(=O)/C(=C/c2ccc(N=[N+]=[N-])cc2)C1.COC1C/C(=C\c2ccc(N=[N+]=[N-])cc2)C(=O)/C(=C/c2ccc(N=[N+]=[N-])cc2)C1.C[Si](C)(C)C1C/C(=C\c2ccc(N=[N+]=[N-])cc2)C(=O)/C(=C/c2ccc(N=[N+]=[N-])cc2)C1.[N-]=[N+]=Nc1ccc(/C=C/C=C2\CC(O)C/C(=C\C=C\c3ccc(N=[N+]=[N-])cc3)C2=O)cc1.[N-]=[N+]=Nc1ccc(/C=C2\CC(C(=O)O)C/C(=C\c3ccc(N=[N+]=[N-])cc3)C2=O)cc1.[N-]=[N+]=Nc1ccc(/C=C2\CC(CO)C/C(=C\c3ccc(N=[N+]=[N-])cc3)C2=O)cc1.[N-]=[N+]=Nc1ccc(/C=C2\CC(O)C/C(=C\c3ccc(N=[N+]=[N-])cc3)C2=O)cc1 |
| InChI | InChI=1S/C24H20N6O2.C23H24N6OSi.C21H16N6O3.2C21H18N6O2.C21H18N6O.C20H16N6O2/c25-29-27-21-11-7-17(8-12-21)3-1-5-19-15-23(31)16-20(24(19)32)6-2-4-18-9-13-22(14-10-18)28-30-26;1-31(2,3)22-14-18(12-16-4-8-20(9-5-16)26-28-24)23(30)19(15-22)13-17-6-10-21(11-7-17)27-29-25;22-26-24-18-5-1-13(2-6-18)9-15-11-17(21(29)30)12-16(20(15)28)10-14-3-7-19(8-4-14)25-27-23;1-29-20-12-16(10-14-2-6-18(7-3-14)24-26-22)21(28)17(13-20)11-15-4-8-19(9-5-15)25-27-23;22-26-24-19-5-1-14(2-6-19)9-17-11-16(13-28)12-18(21(17)29)10-15-3-7-20(8-4-15)25-27-23;1-14-10-17(12-15-2-6-19(7-3-15)24-26-22)21(28)18(11-14)13-16-4-8-20(9-5-16)25-27-23;21-25-23-17-5-1-13(2-6-17)9-15-11-19(27)12-16(20(15)28)10-14-3-7-18(8-4-14)24-26-22/h1-14,23,31H,15-16H2;4-13,22H,14-15H2,1-3H3;1-10,17H,11-12H2,(H,29,30);2-11,20H,12-13H2,1H3;1-10,16,28H,11-13H2;2-9,12-14H,10-11H2,1H3;1-10,19,27H,11-12H2/b3-1+,4-2+,19-5+,20-6+;18-12+,19-13+;15-9+,16-10+;16-10+,17-11+;17-9+,18-10+;17-12+,18-13+;15-9+,16-10+ |
| InChIKey | UBQRAKVTHFVQKM-MJWQKJBISA-N |
| XLogP | 46.30 |
| TPSA | 909.35 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 34 |
| Heavy Atoms | 207 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2769.07 |
| LogP ≤ 5 | 46.30 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 26 |
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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