C105H76N30O10 — CID 158761500
4-[[1-(1H-benzimidazol-2-yl)-4-isocyanopyrazol-5-yl]diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;4-[(3-tert-butyl-4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;7-(carbamoylamino)-3-hydroxy-4-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide;4-[(4-formyl-1-phenylpyrazol-5-yl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide (PubChem CID 158761500) has the molecular formula C105H76N30O10 and a molecular weight of 1917.96 g/mol. Its IUPAC name is 4-[[1-(1H-benzimidazol-2-yl)-4-isocyanopyrazol-5-yl]diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;4-[(3-tert-butyl-4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;7-(carbamoylamino)-3-hydroxy-4-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide;4-[(4-formyl-1-phenylpyrazol-5-yl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide.
| Compound Name | 4-[[1-(1H-benzimidazol-2-yl)-4-isocyanopyrazol-5-yl]diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;4-[(3-tert-butyl-4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;7-(carbamoylamino)-3-hydroxy-4-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide;4-[(4-formyl-1-phenylpyrazol-5-yl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide |
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| PubChem CID | 158761500 |
| Molecular Formula | C105H76N30O10 |
| Molecular Weight | 1917.96 g/mol |
| Exact Mass | 1916.64 |
| IUPAC Name | 4-[[1-(1H-benzimidazol-2-yl)-4-isocyanopyrazol-5-yl]diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;4-[(3-tert-butyl-4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;7-(carbamoylamino)-3-hydroxy-4-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide;4-[(4-formyl-1-phenylpyrazol-5-yl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide |
| SMILES | O=Cc1cnn(-c2ccccc2)c1/N=N/c1c(O)c(C(=O)Nc2ccccc2)cc2ccccc12.[C-]#[N+]c1c(C(C)(C)C)nn(-c2ncccn2)c1/N=N/c1c(O)c(C(=O)Nc2ccccc2)cc2ccccc12.[C-]#[N+]c1cnn(-c2ccccn2)c1/N=N/c1c(O)c(C(N)=O)cc2cc(NC(N)=O)ccc12.[C-]#[N+]c1cnn(-c2nc3ccccc3[nH]2)c1/N=N/c1c(O)c(C(=O)Nc2ccccc2)cc2ccccc12 |
| InChI | InChI=1S/C29H24N8O2.C28H18N8O2.C27H19N5O3.C21H15N9O3/c1-29(2,3)25-23(30-4)26(37(36-25)28-31-15-10-16-32-28)35-34-22-20-14-9-8-11-18(20)17-21(24(22)38)27(39)33-19-12-6-5-7-13-19;1-29-23-16-30-36(28-32-21-13-7-8-14-22(21)33-28)26(23)35-34-24-19-12-6-5-9-17(19)15-20(25(24)37)27(38)31-18-10-3-2-4-11-18;33-17-19-16-28-32(21-12-5-2-6-13-21)26(19)31-30-24-22-14-8-7-9-18(22)15-23(25(24)34)27(35)29-20-10-3-1-4-11-20;1-24-15-10-26-30(16-4-2-3-7-25-16)20(15)29-28-17-13-6-5-12(27-21(23)33)8-11(13)9-14(18(17)31)19(22)32/h5-17,38H,1-3H3,(H,33,39);2-16,37H,(H,31,38)(H,32,33);1-17,34H,(H,29,35);2-10,31H,(H2,22,32)(H3,23,27,33)/b2*35-34+;31-30+;29-28+ |
| InChIKey | IOSQSUNGUVBBBJ-VUAMHQOISA-N |
| XLogP | 23.76 |
| TPSA | 534.09 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 145 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1917.96 |
| LogP ≤ 5 | 23.76 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 30 |
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'} |
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