About CID 158252195
CID 158252195 (PubChem CID 158252195) has the molecular formula C98H62F12N46O2Pt6
and a molecular weight of 3314.34 g/mol.
Molecular Properties
| Compound Name | CID 158252195 |
|---|
| PubChem CID | 158252195 |
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| Molecular Formula | C98H62F12N46O2Pt6 |
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| Molecular Weight | 3314.34 g/mol |
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| Exact Mass | 3312.39 |
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| IUPAC Name | — |
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| SMILES | CC(C)(c1[c-]c(-n2cccn2)ccc1)c1[c-]c(-n2cccn2)ccc1.CC(C)(c1ccnc(-n2[c-]ncn2)n1)c1ccnc(-n2[c-]ncn2)n1.FC(F)(F)c1cc(-c2cccc(Cc3cccc(-c4cc(C(F)(F)F)n[n-]4)n3)n2)[n-]n1.FC(F)(F)c1cc(-c2cccc(Oc3cccc(-c4cc(C(F)(F)F)n[n-]4)n3)n2)[n-]n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1ncnn1-c1nccc(Cc2ccnc(-n3[c-]ncn3)n2)n1.[c-]1ncnn1-c1nccc(Oc2ccnc(-n3[c-]ncn3)n2)n1 |
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| InChI | InChI=1S/C21H18N4.C19H10F6N6.C18H8F6N6O.C15H12N10.C13H8N10.C12H6N10O.6Pt/c1-21(2,17-7-3-9-19(15-17)24-13-5-11-22-24)18-8-4-10-20(16-18)25-14-6-12-23-25;20-18(21,22)16-8-14(28-30-16)12-5-1-3-10(26-12)7-11-4-2-6-13(27-11)15-9-17(31-29-15)19(23,24)25;19-17(20,21)13-7-11(27-29-13)9-3-1-5-15(25-9)31-16-6-2-4-10(26-16)12-8-14(30-28-12)18(22,23)24;1-15(2,11-3-5-18-13(22-11)24-9-16-7-20-24)12-4-6-19-14(23-12)25-10-17-8-21-25;1-3-16-12(22-8-14-6-18-22)20-10(1)5-11-2-4-17-13(21-11)23-9-15-7-19-23;1-3-15-11(21-7-13-5-17-21)19-9(1)23-10-2-4-16-12(20-10)22-8-14-6-18-22;;;;;;/h3-14H,1-2H3;1-6,8-9H,7H2;1-8H;3-8H,1-2H3;1-4,6-7H,5H2;1-6H;;;;;;/q6*-2;6*+2 |
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| InChIKey | VUXMUUGXIAJZQV-UHFFFAOYSA-N |
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| XLogP | 12.25 |
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| TPSA | 552.56 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 44 |
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| Rotatable Bonds | 24 |
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| Heavy Atoms | 164 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3314.34 |
| LogP ≤ 5 | 12.25 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 44 |
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 158252195?
The IUPAC name of CID 158252195 (CID 158252195) is not available.
What is the SMILES notation for CID 158252195?
The canonical SMILES for CID 158252195 is CC(C)(c1[c-]c(-n2cccn2)ccc1)c1[c-]c(-n2cccn2)ccc1.CC(C)(c1ccnc(-n2[c-]ncn2)n1)c1ccnc(-n2[c-]ncn2)n1.FC(F)(F)c1cc(-c2cccc(Cc3cccc(-c4cc(C(F)(F)F)n[n-]4)n3)n2)[n-]n1.FC(F)(F)c1cc(-c2cccc(Oc3cccc(-c4cc(C(F)(F)F)n[n-]4)n3)n2)[n-]n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1ncnn1-c1nccc(Cc2ccnc(-n3[c-]ncn3)n2)n1.[c-]1ncnn1-c1nccc(Oc2ccnc(-n3[c-]ncn3)n2)n1.
What is the InChIKey of CID 158252195?
The InChIKey is VUXMUUGXIAJZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4.C19H10F6N6.C18H8F6N6O.C15H12N10.C13H8N10.C12H6N10O.6Pt/c1-21(2,17-7-3-9-19(15-17)24-13-5-11-22-24)18-8-4-10-20(16-18)25-14-6-12-23-25;20-18(21,22)16-8-14(28-30-16)12-5-1-3-10(26-12)7-11-4-2-6-13(27-11)15-9-17(31-29-15)19(23,24)25;19-17(20,21)13-7-11(27-29-13)9-3-1-5-15(25-9)31-16-6-2-4-10(26-16)12-8-14(30-28-12)18(22,23)24;1-15(2,11-3-5-18-13(22-11)24-9-16-7-20-24)12-4-6-19-14(23-12)25-10-17-8-21-25;1-3-16-12(22-8-14-6-18-22)20-10(1)5-11-2-4-17-13(21-11)23-9-15-7-19-23;1-3-15-11(21-7-13-5-17-21)19-9(1)23-10-2-4-16-12(20-10)22-8-14-6-18-22;;;;;;/h3-14H,1-2H3;1-6,8-9H,7H2;1-8H;3-8H,1-2H3;1-4,6-7H,5H2;1-6H;;;;;;/q6*-2;6*+2.
What are the key properties of CID 158252195?
CID 158252195 has a molecular weight of 3314.34 g/mol, XLogP of 12.25, 24 rotatable bonds, 0 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158252195 is sourced from PubChem (CID 158252195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).