C84H70N28O23S8 — CID 121346375
2-[[2-methyl-4-[[4-[2-[[4-[3-methyl-4-[[2-sulfino-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]ethylamino]-6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid (PubChem CID 121346375) has the molecular formula C84H70N28O23S8 and a molecular weight of 2096.19 g/mol. Its IUPAC name is 2-[[2-methyl-4-[[4-[2-[[4-[3-methyl-4-[[2-sulfino-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]ethylamino]-6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid.
| Compound Name | 2-[[2-methyl-4-[[4-[2-[[4-[3-methyl-4-[[2-sulfino-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]ethylamino]-6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid |
|---|---|
| PubChem CID | 121346375 |
| Molecular Formula | C84H70N28O23S8 |
| Molecular Weight | 2096.19 g/mol |
| Exact Mass | 2094.29 |
| IUPAC Name | 2-[[2-methyl-4-[[4-[2-[[4-[3-methyl-4-[[2-sulfino-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]ethylamino]-6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid |
| SMILES | Cc1cc(Nc2nc(NCCNc3nc(Nc4ccc(/N=N/c5ccc(/N=N/c6ccc(S(=O)(=O)O)cc6)cc5S(=O)(=O)O)c(C)c4)nc(Nc4ccc(/N=N/c5ccc(/N=N/c6ccc(S(=O)(=O)O)cc6)cc5S(=O)(=O)O)c(C)c4)n3)nc(Nc3ccc(/N=N/c4ccc(/N=N/c5ccc(S(=O)(=O)O)cc5)cc4S(=O)(=O)O)c(C)c3)n2)ccc1/N=N/c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1S(=O)O |
| InChI | InChI=1S/C84H70N28O23S8/c1-47-39-55(13-29-67(47)105-109-71-33-17-59(43-75(71)136(113)114)101-97-51-5-21-63(22-6-51)137(115,116)117)87-81-91-79(92-82(95-81)88-56-14-30-68(48(2)40-56)106-110-72-34-18-60(44-76(72)141(127,128)129)102-98-52-7-23-64(24-8-52)138(118,119)120)85-37-38-86-80-93-83(89-57-15-31-69(49(3)41-57)107-111-73-35-19-61(45-77(73)142(130,131)132)103-99-53-9-25-65(26-10-53)139(121,122)123)96-84(94-80)90-58-16-32-70(50(4)42-58)108-112-74-36-20-62(46-78(74)143(133,134)135)104-100-54-11-27-66(28-12-54)140(124,125)126/h5-36,39-46H,37-38H2,1-4H3,(H,113,114)(H,115,116,117)(H,118,119,120)(H,121,122,123)(H,124,125,126)(H,127,128,129)(H,130,131,132)(H,133,134,135)(H3,85,87,88,91,92,95)(H3,86,89,90,93,94,96)/b101-97+,102-98+,103-99+,104-100+,109-105+,110-106+,111-107+,112-108+ |
| InChIKey | DDQHPGLLRRXXTQ-MFPSBZRVSA-N |
| XLogP | 21.42 |
| TPSA | 765.17 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 43 |
| Rotatable Bonds | 37 |
| Heavy Atoms | 143 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2096.19 |
| LogP ≤ 5 | 21.42 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 43 |
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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