C179H178F3N12O5Pt5-5 — CID 158201497
2-[4-(3,5-ditert-butylphenyl)-6-(2,6-difluoro-5-pyridin-2-yl-4H-pyridin-4-id-3-yl)-2-pyridinyl]phenol;2-[4-(3,5-ditert-butylphenyl)-6-(5-pyridin-2-yl-4H-pyridin-4-id-3-yl)-2-pyridinyl]phenol;5,5-dibutyl-2-(3-pyridin-2-ylbenzene-2-id-1-yl)indeno[1,2-b]pyridin-9-ol;5,5-dihexyl-2-(3-isoquinolin-3-ylbenzene-2-id-1-yl)indeno[1,2-b]pyridin-9-ol;2-(4-fluoro-3-isoquinolin-3-ylbenzene-2-id-1-yl)-5,5-dihexylindeno[1,2-b]pyridin-9-ol;platinum (PubChem CID 158201497) has the molecular formula C179H178F3N12O5Pt5-5 and a molecular weight of 3609.86 g/mol. Its IUPAC name is 2-[4-(3,5-ditert-butylphenyl)-6-(2,6-difluoro-5-pyridin-2-yl-4H-pyridin-4-id-3-yl)-2-pyridinyl]phenol;2-[4-(3,5-ditert-butylphenyl)-6-(5-pyridin-2-yl-4H-pyridin-4-id-3-yl)-2-pyridinyl]phenol;5,5-dibutyl-2-(3-pyridin-2-ylbenzene-2-id-1-yl)indeno[1,2-b]pyridin-9-ol;5,5-dihexyl-2-(3-isoquinolin-3-ylbenzene-2-id-1-yl)indeno[1,2-b]pyridin-9-ol;2-(4-fluoro-3-isoquinolin-3-ylbenzene-2-id-1-yl)-5,5-dihexylindeno[1,2-b]pyridin-9-ol;platinum.
| Compound Name | 2-[4-(3,5-ditert-butylphenyl)-6-(2,6-difluoro-5-pyridin-2-yl-4H-pyridin-4-id-3-yl)-2-pyridinyl]phenol;2-[4-(3,5-ditert-butylphenyl)-6-(5-pyridin-2-yl-4H-pyridin-4-id-3-yl)-2-pyridinyl]phenol;5,5-dibutyl-2-(3-pyridin-2-ylbenzene-2-id-1-yl)indeno[1,2-b]pyridin-9-ol;5,5-dihexyl-2-(3-isoquinolin-3-ylbenzene-2-id-1-yl)indeno[1,2-b]pyridin-9-ol;2-(4-fluoro-3-isoquinolin-3-ylbenzene-2-id-1-yl)-5,5-dihexylindeno[1,2-b]pyridin-9-ol;platinum |
|---|---|
| PubChem CID | 158201497 |
| Molecular Formula | C179H178F3N12O5Pt5-5 |
| Molecular Weight | 3609.86 g/mol |
| Exact Mass | 3607.23 |
| IUPAC Name | 2-[4-(3,5-ditert-butylphenyl)-6-(2,6-difluoro-5-pyridin-2-yl-4H-pyridin-4-id-3-yl)-2-pyridinyl]phenol;2-[4-(3,5-ditert-butylphenyl)-6-(5-pyridin-2-yl-4H-pyridin-4-id-3-yl)-2-pyridinyl]phenol;5,5-dibutyl-2-(3-pyridin-2-ylbenzene-2-id-1-yl)indeno[1,2-b]pyridin-9-ol;5,5-dihexyl-2-(3-isoquinolin-3-ylbenzene-2-id-1-yl)indeno[1,2-b]pyridin-9-ol;2-(4-fluoro-3-isoquinolin-3-ylbenzene-2-id-1-yl)-5,5-dihexylindeno[1,2-b]pyridin-9-ol;platinum |
| SMILES | CC(C)(C)c1cc(-c2cc(-c3[c-]c(-c4ccccn4)c(F)nc3F)nc(-c3ccccc3O)c2)cc(C(C)(C)C)c1.CC(C)(C)c1cc(-c2cc(-c3[c-]c(-c4ccccn4)cnc3)nc(-c3ccccc3O)c2)cc(C(C)(C)C)c1.CCCCC1(CCCC)c2ccc(-c3[c-]c(-c4ccccn4)ccc3)nc2-c2c(O)cccc21.CCCCCCC1(CCCCCC)c2ccc(-c3[c-]c(-c4cc5ccccc5cn4)c(F)cc3)nc2-c2c(O)cccc21.CCCCCCC1(CCCCCC)c2ccc(-c3[c-]c(-c4cc5ccccc5cn4)ccc3)nc2-c2c(O)cccc21.[Pt].[Pt].[Pt].[Pt].[Pt] |
| InChI | InChI=1S/C39H40FN2O.C39H41N2O.C35H32F2N3O.C35H34N3O.C31H31N2O.5Pt/c1-3-5-7-11-22-39(23-12-8-6-4-2)31-16-13-17-36(43)37(31)38-32(39)19-21-34(42-38)28-18-20-33(40)30(24-28)35-25-27-14-9-10-15-29(27)26-41-35;1-3-5-7-11-23-39(24-12-8-6-4-2)32-19-14-20-36(42)37(32)38-33(39)21-22-34(41-38)29-17-13-18-30(25-29)35-26-28-15-9-10-16-31(28)27-40-35;1-34(2,3)23-15-21(16-24(19-23)35(4,5)6)22-17-29(25-11-7-8-13-31(25)41)39-30(18-22)27-20-26(32(36)40-33(27)37)28-12-9-10-14-38-28;1-34(2,3)27-16-23(17-28(20-27)35(4,5)6)24-18-31(38-32(19-24)29-11-7-8-13-33(29)39)26-15-25(21-36-22-26)30-12-9-10-14-37-30;1-3-5-18-31(19-6-4-2)24-13-10-15-28(34)29(24)30-25(31)16-17-27(33-30)23-12-9-11-22(21-23)26-14-7-8-20-32-26;;;;;/h9-10,13-21,25-26,43H,3-8,11-12,22-23H2,1-2H3;9-10,13-22,26-27,42H,3-8,11-12,23-24H2,1-2H3;7-19,41H,1-6H3;7-14,16-22,39H,1-6H3;7-17,20,34H,3-6,18-19H2,1-2H3;;;;;/q5*-1;;;;; |
| InChIKey | JDIFPANULPYMLV-UHFFFAOYSA-N |
| XLogP | 47.00 |
| TPSA | 255.83 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 40 |
| Heavy Atoms | 204 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3609.86 |
| LogP ≤ 5 | 47.00 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 17 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|