About CID 159803890
CID 159803890 (PubChem CID 159803890) has the molecular formula C137H97F10N11OPt5SSi
and a molecular weight of 3138.88 g/mol.
Molecular Properties
| Compound Name | CID 159803890 |
|---|
| PubChem CID | 159803890 |
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| Molecular Formula | C137H97F10N11OPt5SSi |
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| Molecular Weight | 3138.88 g/mol |
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| Exact Mass | 3136.54 |
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| IUPAC Name | — |
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| SMILES | CC(C)(c1cccc(-c2[c-]cc(F)cc2F)n1)c1cccc(-c2[c-]n(-c3ccccc3)c3ccccc23)n1.CC(C)(c1cccc(-c2[c-]cc(F)cc2F)n1)c1cccc(-c2[c-]oc3ccccc23)n1.CC(C)(c1cccc(-c2[c-]cc(F)cc2F)n1)c1cccc(-c2[c-]sc3ccccc23)n1.CC(C)(c1cccc(C2=[C-][Si](C)(C)C=C2)n1)c1cccc(-c2[c-]cc(F)cc2F)n1.CC1(C)c2cccc(n2)-c2[c-]c(ccc2)-c2[c-]c(c(F)cc2F)-c2cccc1n2.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2] |
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| InChI | InChI=1S/C33H23F2N3.C27H18F2N2O.C27H18F2N2S.C25H22F2N2Si.C25H16F2N2.5Pt/c1-33(2,31-16-8-13-28(36-31)25-19-18-22(34)20-27(25)35)32-17-9-14-29(37-32)26-21-38(23-10-4-3-5-11-23)30-15-7-6-12-24(26)30;2*1-27(2,25-11-5-8-22(30-25)19-14-13-17(28)15-21(19)29)26-12-6-9-23(31-26)20-16-32-24-10-4-3-7-18(20)24;1-25(2,23-9-5-7-21(28-23)17-13-14-30(3,4)16-17)24-10-6-8-22(29-24)19-12-11-18(26)15-20(19)27;1-25(2)23-10-4-8-21(28-23)16-7-3-6-15(12-16)17-13-18(20(27)14-19(17)26)22-9-5-11-24(25)29-22;;;;;/h3-18,20H,1-2H3;2*3-13,15H,1-2H3;5-11,13-15H,1-4H3;3-11,14H,1-2H3;;;;;/q5*-2;5*+2 |
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| InChIKey | SDYXYILGDCLHPA-UHFFFAOYSA-N |
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| XLogP | 34.02 |
|---|
| TPSA | 146.97 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 13 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 166 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3138.88 |
| LogP ≤ 5 | 34.02 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 159803890?
The IUPAC name of CID 159803890 (CID 159803890) is not available.
What is the SMILES notation for CID 159803890?
The canonical SMILES for CID 159803890 is CC(C)(c1cccc(-c2[c-]cc(F)cc2F)n1)c1cccc(-c2[c-]n(-c3ccccc3)c3ccccc23)n1.CC(C)(c1cccc(-c2[c-]cc(F)cc2F)n1)c1cccc(-c2[c-]oc3ccccc23)n1.CC(C)(c1cccc(-c2[c-]cc(F)cc2F)n1)c1cccc(-c2[c-]sc3ccccc23)n1.CC(C)(c1cccc(C2=[C-][Si](C)(C)C=C2)n1)c1cccc(-c2[c-]cc(F)cc2F)n1.CC1(C)c2cccc(n2)-c2[c-]c(ccc2)-c2[c-]c(c(F)cc2F)-c2cccc1n2.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 159803890?
The InChIKey is SDYXYILGDCLHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23F2N3.C27H18F2N2O.C27H18F2N2S.C25H22F2N2Si.C25H16F2N2.5Pt/c1-33(2,31-16-8-13-28(36-31)25-19-18-22(34)20-27(25)35)32-17-9-14-29(37-32)26-21-38(23-10-4-3-5-11-23)30-15-7-6-12-24(26)30;2*1-27(2,25-11-5-8-22(30-25)19-14-13-17(28)15-21(19)29)26-12-6-9-23(31-26)20-16-32-24-10-4-3-7-18(20)24;1-25(2,23-9-5-7-21(28-23)17-13-14-30(3,4)16-17)24-10-6-8-22(29-24)19-12-11-18(26)15-20(19)27;1-25(2)23-10-4-8-21(28-23)16-7-3-6-15(12-16)17-13-18(20(27)14-19(17)26)22-9-5-11-24(25)29-22;;;;;/h3-18,20H,1-2H3;2*3-13,15H,1-2H3;5-11,13-15H,1-4H3;3-11,14H,1-2H3;;;;;/q5*-2;5*+2.
What are the key properties of CID 159803890?
CID 159803890 has a molecular weight of 3138.88 g/mol, XLogP of 34.02, 17 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159803890 is sourced from PubChem (CID 159803890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).