About CID 157498691
CID 157498691 (PubChem CID 157498691) has the molecular formula C126H130F6N32Pt5
and a molecular weight of 3182.03 g/mol.
Molecular Properties
| Compound Name | CID 157498691 |
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| PubChem CID | 157498691 |
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| Molecular Formula | C126H130F6N32Pt5 |
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| Molecular Weight | 3182.03 g/mol |
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| Exact Mass | 3179.93 |
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| IUPAC Name | — |
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| SMILES | CC(C)(C)c1c[c-]n(-c2cccc(C(C)(C)c3cccc(-n4[c-]cc(C(C)(C)C)n4)n3)n2)n1.CC(C)(C)c1cn(-c2cccc(C(C)(C)c3cccc(-n4[c-]nc(C(C)(C)C)c4)n3)n2)[c-]n1.CC(C)(C)c1n[c-]n(-c2cccc(C(C)(C)c3cccc(-n4[c-]nc(C(C)(C)C)n4)n3)n2)n1.CC(C)(c1cccc(-n2[c-]cc(C(F)(F)F)n2)n1)c1cccc(-n2[c-]cc(C(F)(F)F)n2)n1.Cc1c[c-]n(-c2cccc(C(C)(c3ccccc3)c3cccc(-n4[c-]cc(C)n4)n3)n2)n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2] |
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| InChI | InChI=1S/2C27H32N6.C26H22N6.C25H30N8.C21H14F6N6.5Pt/c1-25(2,3)21-15-32(17-28-21)23-13-9-11-19(30-23)27(7,8)20-12-10-14-24(31-20)33-16-22(29-18-33)26(4,5)6;1-25(2,3)19-15-17-32(30-19)23-13-9-11-21(28-23)27(7,8)22-12-10-14-24(29-22)33-18-16-20(31-33)26(4,5)6;1-19-15-17-31(29-19)24-13-7-11-22(27-24)26(3,21-9-5-4-6-10-21)23-12-8-14-25(28-23)32-18-16-20(2)30-32;1-23(2,3)21-26-15-32(30-21)19-13-9-11-17(28-19)25(7,8)18-12-10-14-20(29-18)33-16-27-22(31-33)24(4,5)6;1-19(2,13-5-3-7-17(28-13)32-11-9-15(30-32)20(22,23)24)14-6-4-8-18(29-14)33-12-10-16(31-33)21(25,26)27;;;;;/h2*9-16H,1-8H3;4-16H,1-3H3;9-14H,1-8H3;3-10H,1-2H3;;;;;/q5*-2;5*+2 |
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| InChIKey | JNQWUBRYZAADAO-UHFFFAOYSA-N |
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| XLogP | 24.12 |
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| TPSA | 332.88 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 32 |
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| Rotatable Bonds | 21 |
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| Heavy Atoms | 169 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3182.03 |
| LogP ≤ 5 | 24.12 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 32 |
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 157498691?
The IUPAC name of CID 157498691 (CID 157498691) is not available.
What is the SMILES notation for CID 157498691?
The canonical SMILES for CID 157498691 is CC(C)(C)c1c[c-]n(-c2cccc(C(C)(C)c3cccc(-n4[c-]cc(C(C)(C)C)n4)n3)n2)n1.CC(C)(C)c1cn(-c2cccc(C(C)(C)c3cccc(-n4[c-]nc(C(C)(C)C)c4)n3)n2)[c-]n1.CC(C)(C)c1n[c-]n(-c2cccc(C(C)(C)c3cccc(-n4[c-]nc(C(C)(C)C)n4)n3)n2)n1.CC(C)(c1cccc(-n2[c-]cc(C(F)(F)F)n2)n1)c1cccc(-n2[c-]cc(C(F)(F)F)n2)n1.Cc1c[c-]n(-c2cccc(C(C)(c3ccccc3)c3cccc(-n4[c-]cc(C)n4)n3)n2)n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 157498691?
The InChIKey is JNQWUBRYZAADAO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H32N6.C26H22N6.C25H30N8.C21H14F6N6.5Pt/c1-25(2,3)21-15-32(17-28-21)23-13-9-11-19(30-23)27(7,8)20-12-10-14-24(31-20)33-16-22(29-18-33)26(4,5)6;1-25(2,3)19-15-17-32(30-19)23-13-9-11-21(28-23)27(7,8)22-12-10-14-24(29-22)33-18-16-20(31-33)26(4,5)6;1-19-15-17-31(29-19)24-13-7-11-22(27-24)26(3,21-9-5-4-6-10-21)23-12-8-14-25(28-23)32-18-16-20(2)30-32;1-23(2,3)21-26-15-32(30-21)19-13-9-11-17(28-19)25(7,8)18-12-10-14-20(29-18)33-16-27-22(31-33)24(4,5)6;1-19(2,13-5-3-7-17(28-13)32-11-9-15(30-32)20(22,23)24)14-6-4-8-18(29-14)33-12-10-16(31-33)21(25,26)27;;;;;/h2*9-16H,1-8H3;4-16H,1-3H3;9-14H,1-8H3;3-10H,1-2H3;;;;;/q5*-2;5*+2.
What are the key properties of CID 157498691?
CID 157498691 has a molecular weight of 3182.03 g/mol, XLogP of 24.12, 21 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157498691 is sourced from PubChem (CID 157498691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).