About CID 159890361
CID 159890361 (PubChem CID 159890361) has the molecular formula C149H104AlCuF3N20O2PPt
and a molecular weight of 2581.19 g/mol.
Molecular Properties
| Compound Name | CID 159890361 |
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| PubChem CID | 159890361 |
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| Molecular Formula | C149H104AlCuF3N20O2PPt |
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| Molecular Weight | 2581.19 g/mol |
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| Exact Mass | 2578.72 |
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| IUPAC Name | — |
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| SMILES | Cc1c[c-]n(-c2cccc(C(C)(C)c3cccc(-n4[c-]cc(C(F)(F)F)n4)n3)n2)n1.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.[Cu+2].[H]/P=N/[2H].[Pt+2].c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21 |
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| InChI | InChI=1S/C44H32N2.C32H16N8.C30H20N2.C21H17F3N6.C12H10O.C10H9NO.Al.Cu.H2NP.Pt/c1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;1-5-16-27-23(12-1)24-13-2-6-17-28(24)31(27)21-10-9-11-22(20-21)32-29-18-7-3-14-25(29)26-15-4-8-19-30(26)32;1-14-10-12-29(27-14)18-8-4-6-15(25-18)20(2,3)16-7-5-9-19(26-16)30-13-11-17(28-30)21(22,23)24;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-7-5-6-8-3-2-4-9(12)10(8)11-7;;;1-2;/h1-32H;1-16H;1-20H;4-11H,1-3H3;1-9,13H;2-6,12H,1H3;;;1-2H;/q;-2;;-2;;;2*+2;;+2/p-2/i/hD |
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| InChIKey | BJHVMAVTKTWABC-DYCDLGHISA-L |
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| XLogP | 36.80 |
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| TPSA | 238.50 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 20 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 178 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2581.19 |
| LogP ≤ 5 | 36.80 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 20 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 159890361?
The IUPAC name of CID 159890361 (CID 159890361) is not available.
What is the SMILES notation for CID 159890361?
The canonical SMILES for CID 159890361 is Cc1c[c-]n(-c2cccc(C(C)(C)c3cccc(-n4[c-]cc(C(F)(F)F)n4)n3)n2)n1.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.[Cu+2].[H]/P=N/[2H].[Pt+2].c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.
What is the InChIKey of CID 159890361?
The InChIKey is BJHVMAVTKTWABC-DYCDLGHISA-L. The full InChI is InChI=1S/C44H32N2.C32H16N8.C30H20N2.C21H17F3N6.C12H10O.C10H9NO.Al.Cu.H2NP.Pt/c1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;1-5-16-27-23(12-1)24-13-2-6-17-28(24)31(27)21-10-9-11-22(20-21)32-29-18-7-3-14-25(29)26-15-4-8-19-30(26)32;1-14-10-12-29(27-14)18-8-4-6-15(25-18)20(2,3)16-7-5-9-19(26-16)30-13-11-17(28-30)21(22,23)24;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-7-5-6-8-3-2-4-9(12)10(8)11-7;;;1-2;/h1-32H;1-16H;1-20H;4-11H,1-3H3;1-9,13H;2-6,12H,1H3;;;1-2H;/q;-2;;-2;;;2*+2;;+2/p-2/i/hD.
What are the key properties of CID 159890361?
CID 159890361 has a molecular weight of 2581.19 g/mol, XLogP of 36.80, 18 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159890361 is sourced from PubChem (CID 159890361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).