About CID 157263604
CID 157263604 (PubChem CID 157263604) has the molecular formula C138H110N15O11Pt5S-5
and a molecular weight of 3161.95 g/mol.
Molecular Properties
| Compound Name | CID 157263604 |
|---|
| PubChem CID | 157263604 |
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| Molecular Formula | C138H110N15O11Pt5S-5 |
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| Molecular Weight | 3161.95 g/mol |
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| Exact Mass | 3159.65 |
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| IUPAC Name | — |
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| SMILES | CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.[Pt].[Pt].[Pt].[Pt].[Pt].[c-]1c(-c2ccccc2)n(-c2ccccc2)c2c1c1ncccc1n2-c1ccccc1.[c-]1cc(-n2c3ccccc3c3ccccc32)cc2c1c1ncccc1n2-c1ccccc1.[c-]1cc(-n2c3ccncc3c3cnccc32)cc2c1c1ncccc1n2-c1ccccc1.[c-]1coc2c1c1ncccc1n2-c1ccccc1.[c-]1csc2c1c1ncccc1n2-c1ccccc1 |
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| InChI | InChI=1S/C29H18N3.C27H16N5.C27H18N3.C15H9N2O.C15H9N2S.5C5H8O2.5Pt/c1-2-9-20(10-3-1)31-27-15-8-18-30-29(27)24-17-16-21(19-28(24)31)32-25-13-6-4-11-22(25)23-12-5-7-14-26(23)32;1-2-5-18(6-3-1)31-25-7-4-12-30-27(25)20-9-8-19(15-26(20)31)32-23-10-13-28-16-21(23)22-17-29-14-11-24(22)32;1-4-11-20(12-5-1)25-19-23-26-24(17-10-18-28-26)29(21-13-6-2-7-14-21)27(23)30(25)22-15-8-3-9-16-22;2*1-2-5-11(6-3-1)17-13-7-4-9-16-14(13)12-8-10-18-15(12)17;5*1-4(6)3-5(2)7;;;;;/h1-16,18-19H;1-8,10-17H;1-18H;2*1-7,9-10H;5*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;; |
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| InChIKey | MWNDRVWKTYIIDX-UHFFFAOYSA-N |
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| XLogP | 32.16 |
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| TPSA | 329.31 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 27 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 170 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3161.95 |
| LogP ≤ 5 | 32.16 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 27 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 157263604?
The IUPAC name of CID 157263604 (CID 157263604) is not available.
What is the SMILES notation for CID 157263604?
The canonical SMILES for CID 157263604 is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.[Pt].[Pt].[Pt].[Pt].[Pt].[c-]1c(-c2ccccc2)n(-c2ccccc2)c2c1c1ncccc1n2-c1ccccc1.[c-]1cc(-n2c3ccccc3c3ccccc32)cc2c1c1ncccc1n2-c1ccccc1.[c-]1cc(-n2c3ccncc3c3cnccc32)cc2c1c1ncccc1n2-c1ccccc1.[c-]1coc2c1c1ncccc1n2-c1ccccc1.[c-]1csc2c1c1ncccc1n2-c1ccccc1.
What is the InChIKey of CID 157263604?
The InChIKey is MWNDRVWKTYIIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18N3.C27H16N5.C27H18N3.C15H9N2O.C15H9N2S.5C5H8O2.5Pt/c1-2-9-20(10-3-1)31-27-15-8-18-30-29(27)24-17-16-21(19-28(24)31)32-25-13-6-4-11-22(25)23-12-5-7-14-26(23)32;1-2-5-18(6-3-1)31-25-7-4-12-30-27(25)20-9-8-19(15-26(20)31)32-23-10-13-28-16-21(23)22-17-29-14-11-24(22)32;1-4-11-20(12-5-1)25-19-23-26-24(17-10-18-28-26)29(21-13-6-2-7-14-21)27(23)30(25)22-15-8-3-9-16-22;2*1-2-5-11(6-3-1)17-13-7-4-9-16-14(13)12-8-10-18-15(12)17;5*1-4(6)3-5(2)7;;;;;/h1-16,18-19H;1-8,10-17H;1-18H;2*1-7,9-10H;5*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;;.
What are the key properties of CID 157263604?
CID 157263604 has a molecular weight of 3161.95 g/mol, XLogP of 32.16, 14 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157263604 is sourced from PubChem (CID 157263604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).