About CID 158873977
CID 158873977 (PubChem CID 158873977) has the molecular formula C118H102F6N40O2Pt6
and a molecular weight of 3396.85 g/mol.
Molecular Properties
| Compound Name | CID 158873977 |
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| PubChem CID | 158873977 |
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| Molecular Formula | C118H102F6N40O2Pt6 |
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| Molecular Weight | 3396.85 g/mol |
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| Exact Mass | 3394.69 |
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| IUPAC Name | — |
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| SMILES | CC(C)(C)c1n[c-]n(-c2cccc(Cc3cccc(-n4[c-]nc(C(C)(C)C)n4)n3)n2)n1.CC(C)(C)c1n[c-]n(-c2cccc(Oc3cccc(-n4[c-]nc(C(C)(C)C)n4)n3)n2)n1.CC(C)(c1cccc(-c2cc(C(F)(F)F)n[n-]2)n1)c1cccc(-c2cc(C(F)(F)F)n[n-]2)n1.CC(C)(c1cccc(-c2ccn[n-]2)n1)c1cccc(-c2ccn[n-]2)n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].c1cc(Cc2cccc(-c3ccn[n-]3)n2)nc(-c2ccn[n-]2)c1.c1cc(Oc2cccc(-c3ccn[n-]3)n2)nc(-c2ccn[n-]2)c1 |
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| InChI | InChI=1S/C23H26N8.C22H24N8O.C21H14F6N6.C19H16N6.C17H12N6.C16H10N6O.6Pt/c1-22(2,3)20-24-14-30(28-20)18-11-7-9-16(26-18)13-17-10-8-12-19(27-17)31-15-25-21(29-31)23(4,5)6;1-21(2,3)19-23-13-29(27-19)15-9-7-11-17(25-15)31-18-12-8-10-16(26-18)30-14-24-20(28-30)22(4,5)6;1-19(2,15-7-3-5-11(28-15)13-9-17(32-30-13)20(22,23)24)16-8-4-6-12(29-16)14-10-18(33-31-14)21(25,26)27;1-19(2,17-7-3-5-13(22-17)15-9-11-20-24-15)18-8-4-6-14(23-18)16-10-12-21-25-16;1-3-12(20-14(5-1)16-7-9-18-22-16)11-13-4-2-6-15(21-13)17-8-10-19-23-17;1-3-11(13-7-9-17-21-13)19-15(5-1)23-16-6-2-4-12(20-16)14-8-10-18-22-14;;;;;;/h7-12H,13H2,1-6H3;7-12H,1-6H3;3-10H,1-2H3;3-12H,1-2H3;1-10H,11H2;1-10H;;;;;;/q6*-2;6*+2 |
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| InChIKey | ICLPGHHVMRZBJP-UHFFFAOYSA-N |
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| XLogP | 19.17 |
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| TPSA | 511.90 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 34 |
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| Rotatable Bonds | 24 |
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| Heavy Atoms | 172 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 3396.85 |
| LogP ≤ 5 | 19.17 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 34 |
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 158873977?
The IUPAC name of CID 158873977 (CID 158873977) is not available.
What is the SMILES notation for CID 158873977?
The canonical SMILES for CID 158873977 is CC(C)(C)c1n[c-]n(-c2cccc(Cc3cccc(-n4[c-]nc(C(C)(C)C)n4)n3)n2)n1.CC(C)(C)c1n[c-]n(-c2cccc(Oc3cccc(-n4[c-]nc(C(C)(C)C)n4)n3)n2)n1.CC(C)(c1cccc(-c2cc(C(F)(F)F)n[n-]2)n1)c1cccc(-c2cc(C(F)(F)F)n[n-]2)n1.CC(C)(c1cccc(-c2ccn[n-]2)n1)c1cccc(-c2ccn[n-]2)n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].c1cc(Cc2cccc(-c3ccn[n-]3)n2)nc(-c2ccn[n-]2)c1.c1cc(Oc2cccc(-c3ccn[n-]3)n2)nc(-c2ccn[n-]2)c1.
What is the InChIKey of CID 158873977?
The InChIKey is ICLPGHHVMRZBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8.C22H24N8O.C21H14F6N6.C19H16N6.C17H12N6.C16H10N6O.6Pt/c1-22(2,3)20-24-14-30(28-20)18-11-7-9-16(26-18)13-17-10-8-12-19(27-17)31-15-25-21(29-31)23(4,5)6;1-21(2,3)19-23-13-29(27-19)15-9-7-11-17(25-15)31-18-12-8-10-16(26-18)30-14-24-20(28-30)22(4,5)6;1-19(2,15-7-3-5-11(28-15)13-9-17(32-30-13)20(22,23)24)16-8-4-6-12(29-16)14-10-18(33-31-14)21(25,26)27;1-19(2,17-7-3-5-13(22-17)15-9-11-20-24-15)18-8-4-6-14(23-18)16-10-12-21-25-16;1-3-12(20-14(5-1)16-7-9-18-22-16)11-13-4-2-6-15(21-13)17-8-10-19-23-17;1-3-11(13-7-9-17-21-13)19-15(5-1)23-16-6-2-4-12(20-16)14-8-10-18-22-14;;;;;;/h7-12H,13H2,1-6H3;7-12H,1-6H3;3-10H,1-2H3;3-12H,1-2H3;1-10H,11H2;1-10H;;;;;;/q6*-2;6*+2.
What are the key properties of CID 158873977?
CID 158873977 has a molecular weight of 3396.85 g/mol, XLogP of 19.17, 24 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158873977 is sourced from PubChem (CID 158873977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).