About CID 158562040
CID 158562040 (PubChem CID 158562040) has the molecular formula C140H104N10O8Pt5
and a molecular weight of 3029.82 g/mol.
Molecular Properties
| Compound Name | CID 158562040 |
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| PubChem CID | 158562040 |
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| Molecular Formula | C140H104N10O8Pt5 |
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| Molecular Weight | 3029.82 g/mol |
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| Exact Mass | 3027.63 |
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| IUPAC Name | — |
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| SMILES | CC1(C)c2[c-]c(ccc2)-c2cc3ccccc3c(n2)C(C)(C)c2[c-]c(ccc2)-c2cc3ccccc3c1n2.OC(=Cc1cccc(-c2cccc(C=C(O)c3ccccc3)n2)n1)c1ccccc1.Oc1ccccc1-c1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(-c4ccccc4O)nc3c2n1.Oc1ccccc1-c1cccc(-c2cccc(-c3ccccc3O)n2)n1.Oc1ccccc1/C=N/c1ccccc1/N=C/c1ccccc1O.[Pt+2].[Pt].[Pt].[Pt].[Pt] |
|---|
| InChI | InChI=1S/C36H24N2O2.C36H28N2.C26H20N2O2.C22H16N2O2.C20H16N2O2.5Pt/c39-33-17-9-7-15-27(33)31-21-29(23-11-3-1-4-12-23)25-19-20-26-30(24-13-5-2-6-14-24)22-32(38-36(26)35(25)37-31)28-16-8-10-18-34(28)40;1-35(2)27-15-9-13-25(19-27)32-22-24-12-6-8-18-30(24)34(38-32)36(3,4)28-16-10-14-26(20-28)31-21-23-11-5-7-17-29(23)33(35)37-31;29-25(19-9-3-1-4-10-19)17-21-13-7-15-23(27-21)24-16-8-14-22(28-24)18-26(30)20-11-5-2-6-12-20;25-21-13-3-1-7-15(21)17-9-5-11-19(23-17)20-12-6-10-18(24-20)16-8-2-4-14-22(16)26;23-19-11-5-1-7-15(19)13-21-17-9-3-4-10-18(17)22-14-16-8-2-6-12-20(16)24;;;;;/h1-22,39-40H;5-18,21-22H,1-4H3;1-18,29-30H;1-14,25-26H;1-14,23-24H;;;;;/q;-2;;;;;;;;+2/b;;;;21-13+,22-14+;;;;; |
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| InChIKey | BJCKWAJTUYCSET-XYRQOSRJSA-N |
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| XLogP | 33.28 |
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| TPSA | 289.68 Ų |
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| H-Bond Donors | 8 |
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| H-Bond Acceptors | 18 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 163 |
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| Complexity | — |
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Lipinski Rule of Five
4 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3029.82 |
| LogP ≤ 5 | 33.28 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 18 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 158562040?
The IUPAC name of CID 158562040 (CID 158562040) is not available.
What is the SMILES notation for CID 158562040?
The canonical SMILES for CID 158562040 is CC1(C)c2[c-]c(ccc2)-c2cc3ccccc3c(n2)C(C)(C)c2[c-]c(ccc2)-c2cc3ccccc3c1n2.OC(=Cc1cccc(-c2cccc(C=C(O)c3ccccc3)n2)n1)c1ccccc1.Oc1ccccc1-c1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(-c4ccccc4O)nc3c2n1.Oc1ccccc1-c1cccc(-c2cccc(-c3ccccc3O)n2)n1.Oc1ccccc1/C=N/c1ccccc1/N=C/c1ccccc1O.[Pt+2].[Pt].[Pt].[Pt].[Pt].
What is the InChIKey of CID 158562040?
The InChIKey is BJCKWAJTUYCSET-XYRQOSRJSA-N. The full InChI is InChI=1S/C36H24N2O2.C36H28N2.C26H20N2O2.C22H16N2O2.C20H16N2O2.5Pt/c39-33-17-9-7-15-27(33)31-21-29(23-11-3-1-4-12-23)25-19-20-26-30(24-13-5-2-6-14-24)22-32(38-36(26)35(25)37-31)28-16-8-10-18-34(28)40;1-35(2)27-15-9-13-25(19-27)32-22-24-12-6-8-18-30(24)34(38-32)36(3,4)28-16-10-14-26(20-28)31-21-23-11-5-7-17-29(23)33(35)37-31;29-25(19-9-3-1-4-10-19)17-21-13-7-15-23(27-21)24-16-8-14-22(28-24)18-26(30)20-11-5-2-6-12-20;25-21-13-3-1-7-15(21)17-9-5-11-19(23-17)20-12-6-10-18(24-20)16-8-2-4-14-22(16)26;23-19-11-5-1-7-15(19)13-21-17-9-3-4-10-18(17)22-14-16-8-2-6-12-20(16)24;;;;;/h1-22,39-40H;5-18,21-22H,1-4H3;1-18,29-30H;1-14,25-26H;1-14,23-24H;;;;;/q;-2;;;;;;;;+2/b;;;;21-13+,22-14+;;;;;.
What are the key properties of CID 158562040?
CID 158562040 has a molecular weight of 3029.82 g/mol, XLogP of 33.28, 16 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158562040 is sourced from PubChem (CID 158562040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).