About CID 158503271
CID 158503271 (PubChem CID 158503271) has the molecular formula C114H86F12N38O2Pt6
and a molecular weight of 3418.65 g/mol.
Molecular Properties
| Compound Name | CID 158503271 |
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| PubChem CID | 158503271 |
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| Molecular Formula | C114H86F12N38O2Pt6 |
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| Molecular Weight | 3418.65 g/mol |
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| Exact Mass | 3416.55 |
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| IUPAC Name | — |
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| SMILES | 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.FC(F)(F)c1cc(-c2cccc(Cc3cccc(-c4cc(C(F)(F)F)n[n-]4)n3)n2)[n-]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/C22H24N8O.C21H14F6N6.C19H10F6N6.C19H16N6.C17H12N6.C16H10N6O.6Pt/c1-21(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;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;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,1-6H3;3-10H,1-2H3;1-6,8-9H,7H2;3-12H,1-2H3;1-10H,11H2;1-10H;;;;;;/q6*-2;6*+2 |
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| InChIKey | DJPXHZNVIOZDST-UHFFFAOYSA-N |
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| XLogP | 19.89 |
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| TPSA | 504.46 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 30 |
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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 | 3418.65 |
| LogP ≤ 5 | 19.89 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 30 |
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 158503271?
The IUPAC name of CID 158503271 (CID 158503271) is not available.
What is the SMILES notation for CID 158503271?
The canonical SMILES for CID 158503271 is 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.FC(F)(F)c1cc(-c2cccc(Cc3cccc(-c4cc(C(F)(F)F)n[n-]4)n3)n2)[n-]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 158503271?
The InChIKey is DJPXHZNVIOZDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O.C21H14F6N6.C19H10F6N6.C19H16N6.C17H12N6.C16H10N6O.6Pt/c1-21(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;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;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,1-6H3;3-10H,1-2H3;1-6,8-9H,7H2;3-12H,1-2H3;1-10H,11H2;1-10H;;;;;;/q6*-2;6*+2.
What are the key properties of CID 158503271?
CID 158503271 has a molecular weight of 3418.65 g/mol, XLogP of 19.89, 24 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158503271 is sourced from PubChem (CID 158503271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).