About CID 159296773
CID 159296773 (PubChem CID 159296773) has the molecular formula C116H81F3N48O3Pt7
and a molecular weight of 3617.80 g/mol.
Molecular Properties
| Compound Name | CID 159296773 |
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| PubChem CID | 159296773 |
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| Molecular Formula | C116H81F3N48O3Pt7 |
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| Molecular Weight | 3617.80 g/mol |
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| Exact Mass | 3615.51 |
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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.Cc1cc(-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].[Pt+2].[c-]1c(Cc2[c-]c(-n3cccn3)ccc2)cccc1-n1cccn1.[c-]1c(Oc2[c-]c(-n3cccn3)ccc2)cccc1-n1cccn1.[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.C19H14N4.C18H11F3N6O.C18H12N4O.C15H12N10.C13H8N10.C12H6N10O.7Pt/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;1-5-16(14-18(7-1)22-11-3-9-20-22)13-17-6-2-8-19(15-17)23-12-4-10-21-23;1-10-8-13(25-24-10)11-4-2-6-16(22-11)28-17-7-3-5-12(23-17)14-9-15(27-26-14)18(19,20)21;1-5-15(21-11-3-9-19-21)13-17(7-1)23-18-8-2-6-16(14-18)22-12-4-10-20-22;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;1-12H,13H2;2-9H,1H3;1-12H;3-8H,1-2H3;1-4,6-7H,5H2;1-6H;;;;;;;/q7*-2;7*+2 |
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| InChIKey | KXLHKJFECPCAIL-UHFFFAOYSA-N |
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| XLogP | 14.10 |
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| TPSA | 553.31 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 49 |
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| Rotatable Bonds | 28 |
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| Heavy Atoms | 177 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3617.80 |
| LogP ≤ 5 | 14.10 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 49 |
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 159296773?
The IUPAC name of CID 159296773 (CID 159296773) is not available.
What is the SMILES notation for CID 159296773?
The canonical SMILES for CID 159296773 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.Cc1cc(-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].[Pt+2].[c-]1c(Cc2[c-]c(-n3cccn3)ccc2)cccc1-n1cccn1.[c-]1c(Oc2[c-]c(-n3cccn3)ccc2)cccc1-n1cccn1.[c-]1ncnn1-c1nccc(Cc2ccnc(-n3[c-]ncn3)n2)n1.[c-]1ncnn1-c1nccc(Oc2ccnc(-n3[c-]ncn3)n2)n1.
What is the InChIKey of CID 159296773?
The InChIKey is KXLHKJFECPCAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4.C19H14N4.C18H11F3N6O.C18H12N4O.C15H12N10.C13H8N10.C12H6N10O.7Pt/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;1-5-16(14-18(7-1)22-11-3-9-20-22)13-17-6-2-8-19(15-17)23-12-4-10-21-23;1-10-8-13(25-24-10)11-4-2-6-16(22-11)28-17-7-3-5-12(23-17)14-9-15(27-26-14)18(19,20)21;1-5-15(21-11-3-9-19-21)13-17(7-1)23-18-8-2-6-16(14-18)22-12-4-10-20-22;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;1-12H,13H2;2-9H,1H3;1-12H;3-8H,1-2H3;1-4,6-7H,5H2;1-6H;;;;;;;/q7*-2;7*+2.
What are the key properties of CID 159296773?
CID 159296773 has a molecular weight of 3617.80 g/mol, XLogP of 14.10, 28 rotatable bonds, 0 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159296773 is sourced from PubChem (CID 159296773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).