C134H140Cl3N14NaO17S3 — CID 160766658
sodium;(3aS)-7-carbazol-9-yl-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4S)-3-amino-5-carbazol-9-yloxan-4-ol;(3R,4R)-3-azido-5-carbazol-9-yloxan-4-ol;9H-carbazole;(3S,4R)-5-carbazol-9-yloxane-3,4-diol;N,N-diethylethanamine;9-(3,6-dihydro-2H-pyran-3-yl)carbazole;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;methane;4-methylbenzenesulfonyl chloride;3-methyl-3,6-dihydro-2H-pyran;thionyl dichloride;azide (PubChem CID 160766658) has the molecular formula C134H140Cl3N14NaO17S3 and a molecular weight of 2444.22 g/mol. Its IUPAC name is sodium;(3aS)-7-carbazol-9-yl-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4S)-3-amino-5-carbazol-9-yloxan-4-ol;(3R,4R)-3-azido-5-carbazol-9-yloxan-4-ol;9H-carbazole;(3S,4R)-5-carbazol-9-yloxane-3,4-diol;N,N-diethylethanamine;9-(3,6-dihydro-2H-pyran-3-yl)carbazole;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;methane;4-methylbenzenesulfonyl chloride;3-methyl-3,6-dihydro-2H-pyran;thionyl dichloride;azide.
| Compound Name | sodium;(3aS)-7-carbazol-9-yl-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4S)-3-amino-5-carbazol-9-yloxan-4-ol;(3R,4R)-3-azido-5-carbazol-9-yloxan-4-ol;9H-carbazole;(3S,4R)-5-carbazol-9-yloxane-3,4-diol;N,N-diethylethanamine;9-(3,6-dihydro-2H-pyran-3-yl)carbazole;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;methane;4-methylbenzenesulfonyl chloride;3-methyl-3,6-dihydro-2H-pyran;thionyl dichloride;azide |
|---|---|
| PubChem CID | 160766658 |
| Molecular Formula | C134H140Cl3N14NaO17S3 |
| Molecular Weight | 2444.22 g/mol |
| Exact Mass | 2440.86 |
| IUPAC Name | sodium;(3aS)-7-carbazol-9-yl-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4S)-3-amino-5-carbazol-9-yloxan-4-ol;(3R,4R)-3-azido-5-carbazol-9-yloxan-4-ol;9H-carbazole;(3S,4R)-5-carbazol-9-yloxane-3,4-diol;N,N-diethylethanamine;9-(3,6-dihydro-2H-pyran-3-yl)carbazole;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;methane;4-methylbenzenesulfonyl chloride;3-methyl-3,6-dihydro-2H-pyran;thionyl dichloride;azide |
| SMILES | C.C1=CC(n2c3ccccc3c3ccccc32)COC1.CC1C=CCOC1.CCN(CC)CC.Cc1ccc(S(=O)(=O)Cl)cc1.N[C@@H]1COCC(n2c3ccccc3c3ccccc32)[C@H]1O.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=S(Cl)Cl.O=S1OC2C(n3c4ccccc4c4ccccc43)COC[C@@H]2O1.O[C@@H]1C(n2c3ccccc3c3ccccc32)COC[C@@H]1O.[N-]=[N+]=N[C@@H]1COCC(n2c3ccccc3c3ccccc32)[C@H]1O.[N-]=[N+]=[N-].[Na+].c1ccc2c(c1)[nH]c1ccccc12 |
| InChI | InChI=1S/C17H16N4O2.C17H18N2O2.C17H15NO4S.C17H17NO3.C17H15NO.C17H14O.C12H9N.C7H7ClO2S.C6H15N.C6H10O.CH4.Cl2OS.N3.Na/c18-20-19-13-9-23-10-16(17(13)22)21-14-7-3-1-5-11(14)12-6-2-4-8-15(12)21;18-13-9-21-10-16(17(13)20)19-14-7-3-1-5-11(14)12-6-2-4-8-15(12)19;19-23-21-16-10-20-9-15(17(16)22-23)18-13-7-3-1-5-11(13)12-6-2-4-8-14(12)18;19-16-10-21-9-15(17(16)20)18-13-7-3-1-5-11(13)12-6-2-4-8-14(12)18;1-3-9-16-14(7-1)15-8-2-4-10-17(15)18(16)13-6-5-11-19-12-13;18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-6-2-4-7(5-3-6)11(8,9)10;1-4-7(5-2)6-3;1-6-3-2-4-7-5-6;;1-4(2)3;1-3-2;/h1-8,13,16-17,22H,9-10H2;1-8,13,16-17,20H,9-10,18H2;1-8,15-17H,9-10H2;1-8,15-17,19-20H,9-10H2;1-10,13H,11-12H2;1-14H;1-8,13H;2-5H,1H3;4-6H2,1-3H3;2-3,6H,4-5H2,1H3;1H4;;;/q;;;;;;;;;;;;-1;+1/b;;;;;13-11+,14-12+;;;;;;;;/t2*13-,16?,17+;15?,16-,17?,23?;15?,16-,17+;;;;;;;;;;/m1100........../s1 |
| InChIKey | QVYUPQFJGYLYHJ-DUGZYEBWSA-N |
| XLogP | 25.53 |
| TPSA | 417.27 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 172 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2444.22 |
| LogP ≤ 5 | 25.53 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 25 |
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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