About CID 158848873
CID 158848873 (PubChem CID 158848873) has the molecular formula C101H87BF3Ir5N7O11PtS2-7
and a molecular weight of 2862.95 g/mol.
Molecular Properties
| Compound Name | CID 158848873 |
|---|
| PubChem CID | 158848873 |
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| Molecular Formula | C101H87BF3Ir5N7O11PtS2-7 |
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| Molecular Weight | 2862.95 g/mol |
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| Exact Mass | 2865.38 |
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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.CN(C)c1ccc2[c-]c(-c3nc4ccccc4s3)c(=O)oc2c1.FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.[B]1C=C[C-]=C1c1ccccn1.[CH3-].[Ir].[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1ccc2ccccc2c1-c1nc2ccccc2s1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2o1 |
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| InChI | InChI=1S/C18H13N2O2S.C17H10NS.C13H8NO.C12H7F3N.C11H8N.C9H6BN.4C5H8O2.CH3.5Ir.Pt/c1-20(2)12-8-7-11-9-13(18(21)22-15(11)10-12)17-19-14-5-3-4-6-16(14)23-17;1-2-8-13-12(6-1)7-5-9-14(13)17-18-15-10-3-4-11-16(15)19-17;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-7-11-9(5-1)8-4-3-6-10-8;4*1-4(6)3-5(2)7;;;;;;;/h3-8,10H,1-2H3;1-8,10-11H;1-6,8-9H;1-4,6-8H;1-6,8-9H;1-3,5-7H;4*3,6H,1-2H3;1H3;;;;;;/q6*-1;;;;;-1;;;;;; |
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| InChIKey | NARUZPDCUVFXII-UHFFFAOYSA-N |
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| XLogP | 24.31 |
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| TPSA | 273.13 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 20 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 131 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2862.95 |
| LogP ≤ 5 | 24.31 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 20 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 158848873?
The IUPAC name of CID 158848873 (CID 158848873) is not available.
What is the SMILES notation for CID 158848873?
The canonical SMILES for CID 158848873 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.CN(C)c1ccc2[c-]c(-c3nc4ccccc4s3)c(=O)oc2c1.FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.[B]1C=C[C-]=C1c1ccccn1.[CH3-].[Ir].[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1ccc2ccccc2c1-c1nc2ccccc2s1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2o1.
What is the InChIKey of CID 158848873?
The InChIKey is NARUZPDCUVFXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N2O2S.C17H10NS.C13H8NO.C12H7F3N.C11H8N.C9H6BN.4C5H8O2.CH3.5Ir.Pt/c1-20(2)12-8-7-11-9-13(18(21)22-15(11)10-12)17-19-14-5-3-4-6-16(14)23-17;1-2-8-13-12(6-1)7-5-9-14(13)17-18-15-10-3-4-11-16(15)19-17;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-7-11-9(5-1)8-4-3-6-10-8;4*1-4(6)3-5(2)7;;;;;;;/h3-8,10H,1-2H3;1-8,10-11H;1-6,8-9H;1-4,6-8H;1-6,8-9H;1-3,5-7H;4*3,6H,1-2H3;1H3;;;;;;/q6*-1;;;;;-1;;;;;;.
What are the key properties of CID 158848873?
CID 158848873 has a molecular weight of 2862.95 g/mol, XLogP of 24.31, 11 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158848873 is sourced from PubChem (CID 158848873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).