C183H225N51O14 — CID 158368885
3-[[5-amino-1-[6-[5-amino-4-[(3-carbamoylphenyl)diazenyl]-3-phenylpyrazol-1-yl]-2-phenylpyrimidin-4-yl]-3-phenylpyrazol-4-yl]diazenyl]benzamide;2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzoate;2-ethylhexyl 3-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]pyrazol-1-yl]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzoate;2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]-3-propan-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-propan-2-ylpyrazol-4-yl]diazenyl]benzoate (PubChem CID 158368885) has the molecular formula C183H225N51O14 and a molecular weight of 3363.16 g/mol. Its IUPAC name is 3-[[5-amino-1-[6-[5-amino-4-[(3-carbamoylphenyl)diazenyl]-3-phenylpyrazol-1-yl]-2-phenylpyrimidin-4-yl]-3-phenylpyrazol-4-yl]diazenyl]benzamide;2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzoate;2-ethylhexyl 3-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]pyrazol-1-yl]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzoate;2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]-3-propan-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-propan-2-ylpyrazol-4-yl]diazenyl]benzoate.
| Compound Name | 3-[[5-amino-1-[6-[5-amino-4-[(3-carbamoylphenyl)diazenyl]-3-phenylpyrazol-1-yl]-2-phenylpyrimidin-4-yl]-3-phenylpyrazol-4-yl]diazenyl]benzamide;2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzoate;2-ethylhexyl 3-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]pyrazol-1-yl]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzoate;2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]-3-propan-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-propan-2-ylpyrazol-4-yl]diazenyl]benzoate |
|---|---|
| PubChem CID | 158368885 |
| Molecular Formula | C183H225N51O14 |
| Molecular Weight | 3363.16 g/mol |
| Exact Mass | 3360.85 |
| IUPAC Name | 3-[[5-amino-1-[6-[5-amino-4-[(3-carbamoylphenyl)diazenyl]-3-phenylpyrazol-1-yl]-2-phenylpyrimidin-4-yl]-3-phenylpyrazol-4-yl]diazenyl]benzamide;2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzoate;2-ethylhexyl 3-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]pyrazol-1-yl]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzoate;2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]-3-propan-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-propan-2-ylpyrazol-4-yl]diazenyl]benzoate |
| SMILES | CCCCC(CC)COC(=O)c1cccc(/N=N/c2c(C(C)(C)C)nn(-c3cc(-n4nc(C(C)(C)C)c(/N=N/c5cccc(C(=O)OCC(CC)CCCC)c5)c4N)ncn3)c2N)c1.CCCCC(CC)COC(=O)c1cccc(/N=N/c2c(C(C)(C)C)nn(-c3ncnc(-n4nc(C(C)(C)C)c(/N=N/c5cccc(C(=O)OCC(CC)CCCC)c5)c4N)n3)c2N)c1.CCCCC(CC)COC(=O)c1cccc(/N=N/c2c(C(C)C)nn(-c3cc(-n4nc(C(C)C)c(/N=N/c5cccc(C(=O)OCC(CC)CCCC)c5)c4N)ncn3)c2N)c1.NC(=O)c1cccc(/N=N/c2c(-c3ccccc3)nn(-c3cc(-n4nc(-c5ccccc5)c(/N=N/c5cccc(C(N)=O)c5)c4N)nc(-c4ccccc4)n3)c2N)c1 |
| InChI | InChI=1S/C48H66N12O4.C47H65N13O4.C46H62N12O4.C42H32N14O2/c1-11-15-19-31(13-3)28-63-45(61)33-21-17-23-35(25-33)53-55-39-41(47(5,6)7)57-59(43(39)49)37-27-38(52-30-51-37)60-44(50)40(42(58-60)48(8,9)10)56-54-36-24-18-22-34(26-36)46(62)64-29-32(14-4)20-16-12-2;1-11-15-19-30(13-3)27-63-42(61)32-21-17-23-34(25-32)53-55-36-38(46(5,6)7)57-59(40(36)48)44-50-29-51-45(52-44)60-41(49)37(39(58-60)47(8,9)10)56-54-35-24-18-22-33(26-35)43(62)64-28-31(14-4)20-16-12-2;1-9-13-17-31(11-3)26-61-45(59)33-19-15-21-35(23-33)51-53-41-39(29(5)6)55-57(43(41)47)37-25-38(50-28-49-37)58-44(48)42(40(56-58)30(7)8)54-52-36-22-16-20-34(24-36)46(60)62-27-32(12-4)18-14-10-2;43-38-36(51-49-30-20-10-18-28(22-30)40(45)57)34(25-12-4-1-5-13-25)53-55(38)32-24-33(48-42(47-32)27-16-8-3-9-17-27)56-39(44)37(35(54-56)26-14-6-2-7-15-26)52-50-31-21-11-19-29(23-31)41(46)58/h17-18,21-27,30-32H,11-16,19-20,28-29,49-50H2,1-10H3;17-18,21-26,29-31H,11-16,19-20,27-28,48-49H2,1-10H3;15-16,19-25,28-32H,9-14,17-18,26-27,47-48H2,1-8H3;1-24H,43-44H2,(H2,45,57)(H2,46,58)/b2*55-53+,56-54+;53-51+,54-52+;51-49+,52-50+ |
| InChIKey | GUJCMSPDRQBAPN-IZBYCULTSA-N |
| XLogP | 43.64 |
| TPSA | 908.47 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 63 |
| Rotatable Bonds | 73 |
| Heavy Atoms | 248 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3363.16 |
| LogP ≤ 5 | 43.64 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 63 |
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'} |
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