About CID 158367025
CID 158367025 (PubChem CID 158367025) has the molecular formula C123H90Al2F6N15O3PPt2
and a molecular weight of 2416.26 g/mol.
Molecular Properties
| Compound Name | CID 158367025 |
|---|
| PubChem CID | 158367025 |
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| Molecular Formula | C123H90Al2F6N15O3PPt2 |
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| Molecular Weight | 2416.26 g/mol |
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| Exact Mass | 2414.60 |
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| IUPAC Name | — |
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| SMILES | CC(C)(c1cccc(-n2[c-]cc(C(F)(F)F)n2)n1)c1cccc(-n2[c-]cc(C(F)(F)F)n2)n1.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.[AlH]Oc1cccc2cccnc12.[C-]#[N+]c1cc[c-]c(-c2cccc(C(C)(C)c3cccc(-c4[c-]ccc(C#N)c4)n3)n2)c1.[H]/P=N/[2H].[Pt+2].[Pt+2].c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1 |
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| InChI | InChI=1S/C44H32N2.C27H18N4.C21H14F6N6.C12H10O.C10H9NO.C9H7NO.2Al.H2NP.2Pt.H/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;1-27(2,25-14-6-12-23(30-25)20-9-4-8-19(16-20)18-28)26-15-7-13-24(31-26)21-10-5-11-22(17-21)29-3;1-19(2,13-5-3-7-17(28-13)32-11-9-15(30-32)20(22,23)24)14-6-4-8-18(29-14)33-12-10-16(31-33)21(25,26)27;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;11-8-5-1-3-7-4-2-6-10-9(7)8;;;1-2;;;/h1-32H;4-8,11-17H,1-2H3;3-10H,1-2H3;1-9,13H;2-6,12H,1H3;1-6,11H;;;1-2H;;;/q;2*-2;;;;+1;+2;;2*+2;/p-3/i/hD |
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| InChIKey | CPEZUMAZTGQTEX-DYCDLGHISA-K |
|---|
| XLogP | 31.09 |
|---|
| TPSA | 199.15 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 17 |
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| Rotatable Bonds | 21 |
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| Heavy Atoms | 152 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2416.26 |
| LogP ≤ 5 | 31.09 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 17 |
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 158367025?
The IUPAC name of CID 158367025 (CID 158367025) is not available.
What is the SMILES notation for CID 158367025?
The canonical SMILES for CID 158367025 is CC(C)(c1cccc(-n2[c-]cc(C(F)(F)F)n2)n1)c1cccc(-n2[c-]cc(C(F)(F)F)n2)n1.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.[AlH]Oc1cccc2cccnc12.[C-]#[N+]c1cc[c-]c(-c2cccc(C(C)(C)c3cccc(-c4[c-]ccc(C#N)c4)n3)n2)c1.[H]/P=N/[2H].[Pt+2].[Pt+2].c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.
What is the InChIKey of CID 158367025?
The InChIKey is CPEZUMAZTGQTEX-DYCDLGHISA-K. The full InChI is InChI=1S/C44H32N2.C27H18N4.C21H14F6N6.C12H10O.C10H9NO.C9H7NO.2Al.H2NP.2Pt.H/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;1-27(2,25-14-6-12-23(30-25)20-9-4-8-19(16-20)18-28)26-15-7-13-24(31-26)21-10-5-11-22(17-21)29-3;1-19(2,13-5-3-7-17(28-13)32-11-9-15(30-32)20(22,23)24)14-6-4-8-18(29-14)33-12-10-16(31-33)21(25,26)27;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;11-8-5-1-3-7-4-2-6-10-9(7)8;;;1-2;;;/h1-32H;4-8,11-17H,1-2H3;3-10H,1-2H3;1-9,13H;2-6,12H,1H3;1-6,11H;;;1-2H;;;/q;2*-2;;;;+1;+2;;2*+2;/p-3/i/hD.
What are the key properties of CID 158367025?
CID 158367025 has a molecular weight of 2416.26 g/mol, XLogP of 31.09, 21 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158367025 is sourced from PubChem (CID 158367025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).