C130H87N27O36S13 — CID 158846908
5-[[4-cyano-5-[[5-cyano-4-methyl-6-[(4-methylphenyl)methyl]-2-(4-sulfoanilino)-3-pyridinyl]diazenyl]-3-naphthalen-2-ylthiophen-2-yl]diazenyl]-2-nitrobenzenesulfonic acid;3-[[4-cyano-5-[[5-cyano-4-methyl-2-(4-sulfoanilino)-6-[(4-sulfophenyl)methyl]-3-pyridinyl]diazenyl]-3-naphthalen-2-ylthiophen-2-yl]diazenyl]-7-nitronaphthalene-1,5-disulfonic acid;3-[[2-[[5-cyano-4-methyl-2-(4-sulfoanilino)-6-[(4-sulfophenyl)methyl]-3-pyridinyl]diazenyl]-4-naphthalen-2-yl-1,3-thiazol-5-yl]diazenyl]-7-nitronaphthalene-1,5-disulfonic acid (PubChem CID 158846908) has the molecular formula C130H87N27O36S13 and a molecular weight of 3020.15 g/mol. Its IUPAC name is 5-[[4-cyano-5-[[5-cyano-4-methyl-6-[(4-methylphenyl)methyl]-2-(4-sulfoanilino)-3-pyridinyl]diazenyl]-3-naphthalen-2-ylthiophen-2-yl]diazenyl]-2-nitrobenzenesulfonic acid;3-[[4-cyano-5-[[5-cyano-4-methyl-2-(4-sulfoanilino)-6-[(4-sulfophenyl)methyl]-3-pyridinyl]diazenyl]-3-naphthalen-2-ylthiophen-2-yl]diazenyl]-7-nitronaphthalene-1,5-disulfonic acid;3-[[2-[[5-cyano-4-methyl-2-(4-sulfoanilino)-6-[(4-sulfophenyl)methyl]-3-pyridinyl]diazenyl]-4-naphthalen-2-yl-1,3-thiazol-5-yl]diazenyl]-7-nitronaphthalene-1,5-disulfonic acid.
| Compound Name | 5-[[4-cyano-5-[[5-cyano-4-methyl-6-[(4-methylphenyl)methyl]-2-(4-sulfoanilino)-3-pyridinyl]diazenyl]-3-naphthalen-2-ylthiophen-2-yl]diazenyl]-2-nitrobenzenesulfonic acid;3-[[4-cyano-5-[[5-cyano-4-methyl-2-(4-sulfoanilino)-6-[(4-sulfophenyl)methyl]-3-pyridinyl]diazenyl]-3-naphthalen-2-ylthiophen-2-yl]diazenyl]-7-nitronaphthalene-1,5-disulfonic acid;3-[[2-[[5-cyano-4-methyl-2-(4-sulfoanilino)-6-[(4-sulfophenyl)methyl]-3-pyridinyl]diazenyl]-4-naphthalen-2-yl-1,3-thiazol-5-yl]diazenyl]-7-nitronaphthalene-1,5-disulfonic acid |
|---|---|
| PubChem CID | 158846908 |
| Molecular Formula | C130H87N27O36S13 |
| Molecular Weight | 3020.15 g/mol |
| Exact Mass | 3017.22 |
| IUPAC Name | 5-[[4-cyano-5-[[5-cyano-4-methyl-6-[(4-methylphenyl)methyl]-2-(4-sulfoanilino)-3-pyridinyl]diazenyl]-3-naphthalen-2-ylthiophen-2-yl]diazenyl]-2-nitrobenzenesulfonic acid;3-[[4-cyano-5-[[5-cyano-4-methyl-2-(4-sulfoanilino)-6-[(4-sulfophenyl)methyl]-3-pyridinyl]diazenyl]-3-naphthalen-2-ylthiophen-2-yl]diazenyl]-7-nitronaphthalene-1,5-disulfonic acid;3-[[2-[[5-cyano-4-methyl-2-(4-sulfoanilino)-6-[(4-sulfophenyl)methyl]-3-pyridinyl]diazenyl]-4-naphthalen-2-yl-1,3-thiazol-5-yl]diazenyl]-7-nitronaphthalene-1,5-disulfonic acid |
| SMILES | Cc1c(C#N)c(Cc2ccc(S(=O)(=O)O)cc2)nc(Nc2ccc(S(=O)(=O)O)cc2)c1/N=N/c1nc(-c2ccc3ccccc3c2)c(/N=N/c2cc(S(=O)(=O)O)c3cc([N+](=O)[O-])cc(S(=O)(=O)O)c3c2)s1.Cc1c(C#N)c(Cc2ccc(S(=O)(=O)O)cc2)nc(Nc2ccc(S(=O)(=O)O)cc2)c1/N=N/c1sc(/N=N/c2cc(S(=O)(=O)O)c3cc([N+](=O)[O-])cc(S(=O)(=O)O)c3c2)c(-c2ccc3ccccc3c2)c1C#N.Cc1ccc(Cc2nc(Nc3ccc(S(=O)(=O)O)cc3)c(/N=N/c3sc(/N=N/c4ccc([N+](=O)[O-])c(S(=O)(=O)O)c4)c(-c4ccc5ccccc5c4)c3C#N)c(C)c2C#N)cc1 |
| InChI | InChI=1S/C45H29N9O14S5.C43H29N9O14S5.C42H29N9O8S3/c1-24-36(22-46)38(16-25-6-12-32(13-7-25)70(57,58)59)49-43(48-29-10-14-33(15-11-29)71(60,61)62)42(24)51-52-44-37(23-47)41(28-9-8-26-4-2-3-5-27(26)17-28)45(69-44)53-50-30-18-34-35(39(19-30)72(63,64)65)20-31(54(55)56)21-40(34)73(66,67)68;1-23-35(22-44)36(16-24-6-12-31(13-7-24)68(55,56)57)46-41(45-28-10-14-32(15-11-28)69(58,59)60)39(23)49-51-43-47-40(27-9-8-25-4-2-3-5-26(25)17-27)42(67-43)50-48-29-18-33-34(37(19-29)70(61,62)63)20-30(52(53)54)21-38(33)71(64,65)66;1-24-7-9-26(10-8-24)19-35-33(22-43)25(2)39(40(46-35)45-30-13-16-32(17-14-30)61(54,55)56)48-49-41-34(23-44)38(29-12-11-27-5-3-4-6-28(27)20-29)42(60-41)50-47-31-15-18-36(51(52)53)37(21-31)62(57,58)59/h2-15,17-21H,16H2,1H3,(H,48,49)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68);2-15,17-21H,16H2,1H3,(H,45,46)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66);3-18,20-21H,19H2,1-2H3,(H,45,46)(H,54,55,56)(H,57,58,59)/b52-51+,53-50+;50-48+,51-49+;49-48+,50-47+ |
| InChIKey | IYYJRDSPZAHUSY-QBVNUMKFSA-N |
| XLogP | 30.87 |
| TPSA | 1028.04 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 53 |
| Rotatable Bonds | 40 |
| Heavy Atoms | 206 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3020.15 |
| LogP ≤ 5 | 30.87 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 53 |
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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