C168H113F9N24O18Ru3S3 — CID 159920888
tris([2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate);tris(ruthenium(2+));[(Z)-4,4,4-trifluoro-3-imino-1-[4-(4-phenyl-N-(4-phenylphenyl)anilino)-2-pyridinyl]but-1-enyl]azanide;[(Z)-4,4,4-trifluoro-3-imino-1-[5-(4-phenyl-N-(4-phenylphenyl)anilino)-2-pyridinyl]but-1-enyl]azanide;[(Z)-4,4,4-trifluoro-3-imino-1-[4-[4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]-2-pyridinyl]but-1-enyl]azanide;triisothiocyanate (PubChem CID 159920888) has the molecular formula C168H113F9N24O18Ru3S3 and a molecular weight of 3326.29 g/mol. Its IUPAC name is tris([2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate);tris(ruthenium(2+));[(Z)-4,4,4-trifluoro-3-imino-1-[4-(4-phenyl-N-(4-phenylphenyl)anilino)-2-pyridinyl]but-1-enyl]azanide;[(Z)-4,4,4-trifluoro-3-imino-1-[5-(4-phenyl-N-(4-phenylphenyl)anilino)-2-pyridinyl]but-1-enyl]azanide;[(Z)-4,4,4-trifluoro-3-imino-1-[4-[4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]-2-pyridinyl]but-1-enyl]azanide;triisothiocyanate.
| Compound Name | tris([2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate);tris(ruthenium(2+));[(Z)-4,4,4-trifluoro-3-imino-1-[4-(4-phenyl-N-(4-phenylphenyl)anilino)-2-pyridinyl]but-1-enyl]azanide;[(Z)-4,4,4-trifluoro-3-imino-1-[5-(4-phenyl-N-(4-phenylphenyl)anilino)-2-pyridinyl]but-1-enyl]azanide;[(Z)-4,4,4-trifluoro-3-imino-1-[4-[4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]-2-pyridinyl]but-1-enyl]azanide;triisothiocyanate |
|---|---|
| PubChem CID | 159920888 |
| Molecular Formula | C168H113F9N24O18Ru3S3 |
| Molecular Weight | 3326.29 g/mol |
| Exact Mass | 3326.48 |
| IUPAC Name | tris([2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate);tris(ruthenium(2+));[(Z)-4,4,4-trifluoro-3-imino-1-[4-(4-phenyl-N-(4-phenylphenyl)anilino)-2-pyridinyl]but-1-enyl]azanide;[(Z)-4,4,4-trifluoro-3-imino-1-[5-(4-phenyl-N-(4-phenylphenyl)anilino)-2-pyridinyl]but-1-enyl]azanide;[(Z)-4,4,4-trifluoro-3-imino-1-[4-[4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]-2-pyridinyl]but-1-enyl]azanide;triisothiocyanate |
| SMILES | O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(OC=O)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1cc(N(c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)ccn1)C(F)(F)F.[H]/N=C(/C=C(\[NH-])c1cc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)ccn1)C(F)(F)F.[H]/N=C(/C=C(\[NH-])c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cn1)C(F)(F)F.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Ru+2].[Ru+2].[Ru+2] |
| InChI | InChI=1S/C45H32F3N4.2C33H24F3N4.3C18H11N3O6.3CNS.3Ru/c46-45(47,48)44(50)30-42(49)43-29-41(27-28-51-43)52(39-23-19-37(20-24-39)35-15-11-33(12-16-35)31-7-3-1-4-8-31)40-25-21-38(22-26-40)36-17-13-34(14-18-36)32-9-5-2-6-10-32;34-33(35,36)32(38)21-30(37)31-20-19-29(22-39-31)40(27-15-11-25(12-16-27)23-7-3-1-4-8-23)28-17-13-26(14-18-28)24-9-5-2-6-10-24;34-33(35,36)32(38)22-30(37)31-21-29(19-20-39-31)40(27-15-11-25(12-16-27)23-7-3-1-4-8-23)28-17-13-26(14-18-28)24-9-5-2-6-10-24;3*22-9-25-12-1-3-19-15(5-12)17-7-14(27-11-24)8-18(21-17)16-6-13(26-10-23)2-4-20-16;3*2-1-3;;;/h1-30,49-50H;2*1-22,37-38H;3*1-11H;;;;;;/q3*-1;;;;3*-1;3*+2/b42-30-,50-44-;30-21-,38-32-;30-22-,38-32-;;;;;;;;; |
| InChIKey | NYJLIOBPIGUFEL-IUPHAILHSA-N |
| XLogP | 40.32 |
| TPSA | 610.95 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 39 |
| Rotatable Bonds | 47 |
| Heavy Atoms | 225 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3326.29 |
| LogP ≤ 5 | 40.32 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 39 |
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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