About CID 161008415
CID 161008415 (PubChem CID 161008415) has the molecular formula C158H125F14N19Pt5
and a molecular weight of 3531.23 g/mol.
Molecular Properties
| Compound Name | CID 161008415 |
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| PubChem CID | 161008415 |
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| Molecular Formula | C158H125F14N19Pt5 |
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| Molecular Weight | 3531.23 g/mol |
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| Exact Mass | 3528.84 |
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| IUPAC Name | — |
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| SMILES | CC(C)(C)c1n[c-]n(-c2ccccn2)n1.CC(C)(c1[c-]cccc1)c1cccc(-c2[c-]cccc2)n1.CC(C)(c1cccc(-c2[c-]cc(F)cc2F)n1)c1[c-]cc(F)cc1F.CC(C)(c1cccc(-c2[c-]cc(F)cc2F)n1)c1cccc(-c2[c-]cc(F)cc2F)n1.CC(C)(c1ccccn1)c1ccccn1.CC(C)(c1ccccn1)c1ccccn1.CC(C)(c1ccccn1)c1ccccn1.Fc1c[c-]c(-c2cccc(-c3[c-]cc(F)cc3F)n2)c(F)c1.Fc1cc(F)c(-c2ccccn2)[c-]c1-c1ccccn1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].c1ccc(-c2ccccn2)nc1 |
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| InChI | InChI=1S/C25H16F4N2.C20H13F4N.C20H17N.C17H7F4N.C16H9F2N2.3C13H14N2.C11H13N4.C10H8N2.5Pt/c1-25(2,23-7-3-5-21(30-23)17-11-9-15(26)13-19(17)28)24-8-4-6-22(31-24)18-12-10-16(27)14-20(18)29;1-20(2,15-9-7-13(22)11-17(15)24)19-5-3-4-18(25-19)14-8-6-12(21)10-16(14)23;1-20(2,17-12-7-4-8-13-17)19-15-9-14-18(21-19)16-10-5-3-6-11-16;18-10-4-6-12(14(20)8-10)16-2-1-3-17(22-16)13-7-5-11(19)9-15(13)21;17-13-10-14(18)12(16-6-2-4-8-20-16)9-11(13)15-5-1-3-7-19-15;3*1-13(2,11-7-3-5-9-14-11)12-8-4-6-10-15-12;1-11(2,3)10-13-8-15(14-10)9-6-4-5-7-12-9;1-3-7-11-9(5-1)10-6-2-4-8-12-10;;;;;/h3-10,13-14H,1-2H3;3-7,10-11H,1-2H3;3-10,12,14-15H,1-2H3;1-5,8-9H;1-8,10H;3*3-10H,1-2H3;4-7H,1-3H3;1-8H;;;;;/q4*-2;-1;;;;-1;;5*+2 |
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| InChIKey | JGIXYPILOLWGSD-UHFFFAOYSA-N |
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| XLogP | 36.96 |
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| TPSA | 236.95 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 19 |
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| Rotatable Bonds | 22 |
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| Heavy Atoms | 196 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 3531.23 |
| LogP ≤ 5 | 36.96 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 19 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 161008415?
The IUPAC name of CID 161008415 (CID 161008415) is not available.
What is the SMILES notation for CID 161008415?
The canonical SMILES for CID 161008415 is CC(C)(C)c1n[c-]n(-c2ccccn2)n1.CC(C)(c1[c-]cccc1)c1cccc(-c2[c-]cccc2)n1.CC(C)(c1cccc(-c2[c-]cc(F)cc2F)n1)c1[c-]cc(F)cc1F.CC(C)(c1cccc(-c2[c-]cc(F)cc2F)n1)c1cccc(-c2[c-]cc(F)cc2F)n1.CC(C)(c1ccccn1)c1ccccn1.CC(C)(c1ccccn1)c1ccccn1.CC(C)(c1ccccn1)c1ccccn1.Fc1c[c-]c(-c2cccc(-c3[c-]cc(F)cc3F)n2)c(F)c1.Fc1cc(F)c(-c2ccccn2)[c-]c1-c1ccccn1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].c1ccc(-c2ccccn2)nc1.
What is the InChIKey of CID 161008415?
The InChIKey is JGIXYPILOLWGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F4N2.C20H13F4N.C20H17N.C17H7F4N.C16H9F2N2.3C13H14N2.C11H13N4.C10H8N2.5Pt/c1-25(2,23-7-3-5-21(30-23)17-11-9-15(26)13-19(17)28)24-8-4-6-22(31-24)18-12-10-16(27)14-20(18)29;1-20(2,15-9-7-13(22)11-17(15)24)19-5-3-4-18(25-19)14-8-6-12(21)10-16(14)23;1-20(2,17-12-7-4-8-13-17)19-15-9-14-18(21-19)16-10-5-3-6-11-16;18-10-4-6-12(14(20)8-10)16-2-1-3-17(22-16)13-7-5-11(19)9-15(13)21;17-13-10-14(18)12(16-6-2-4-8-20-16)9-11(13)15-5-1-3-7-19-15;3*1-13(2,11-7-3-5-9-14-11)12-8-4-6-10-15-12;1-11(2,3)10-13-8-15(14-10)9-6-4-5-7-12-9;1-3-7-11-9(5-1)10-6-2-4-8-12-10;;;;;/h3-10,13-14H,1-2H3;3-7,10-11H,1-2H3;3-10,12,14-15H,1-2H3;1-5,8-9H;1-8,10H;3*3-10H,1-2H3;4-7H,1-3H3;1-8H;;;;;/q4*-2;-1;;;;-1;;5*+2.
What are the key properties of CID 161008415?
CID 161008415 has a molecular weight of 3531.23 g/mol, XLogP of 36.96, 22 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161008415 is sourced from PubChem (CID 161008415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).