About CID 159313673
CID 159313673 (PubChem CID 159313673) has the molecular formula C117H86BIr3N12O2S-2
and a molecular weight of 2311.59 g/mol.
Molecular Properties
| Compound Name | CID 159313673 |
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| PubChem CID | 159313673 |
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| Molecular Formula | C117H86BIr3N12O2S-2 |
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| Molecular Weight | 2311.59 g/mol |
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| Exact Mass | 2312.57 |
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| IUPAC Name | — |
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| SMILES | CC(=O)C=C(C)O.[Ir].[Ir].[Ir].[NH-]/C=C\C=C/[B]c1[c-]nccc1.[c-]1ccc2c(sc3ccccc32)c1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2n1-c1ccccc1.c1cc2c3c(c1)c1ccccc1n1c4ccccc4[n+](c31)C2.c1cc2c3c(c1)ccn1c4ccccc4[n+](c31)C2.c1ccc(-n2c3[n+](c4ccccc42)Cc2ccccc2-3)cc1 |
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| InChI | InChI=1S/C20H13N2.C20H15N2.C19H13N2.C17H10NS.C16H11N2.C11H8N.C9H8BN2.C5H8O2.3Ir/c1-2-9-16-14(7-1)15-8-5-6-13-12-21-17-10-3-4-11-18(17)22(16)20(21)19(13)15;1-2-9-16(10-3-1)22-19-13-7-6-12-18(19)21-14-15-8-4-5-11-17(15)20(21)22;1-3-9-15(10-4-1)19-20-17-13-7-8-14-18(17)21(19)16-11-5-2-6-12-16;1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;1-2-7-14-13(6-1)17-9-8-11-4-3-5-12-10-18(14)16(17)15(11)12;1-2-6-10(7-3-1)11-8-4-5-9-12-11;11-6-2-1-5-10-9-4-3-7-12-8-9;1-4(6)3-5(2)7;;;/h1-11H,12H2;1-13H,14H2;1-9,11-14H;1-7,9-11H;1-9H,10H2;1-6,8-9H;1-7,11H;3,6H,1-2H3;;;/q2*+1;2*-1;+1;-1;-2;;;;/b;;;;;;5-1-,6-2-;;;; |
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| InChIKey | KNKCJLNQEGQDNR-XQODMSLUSA-N |
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| XLogP | 25.17 |
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| TPSA | 142.98 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 136 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2311.59 |
| LogP ≤ 5 | 25.17 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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 159313673?
The IUPAC name of CID 159313673 (CID 159313673) is not available.
What is the SMILES notation for CID 159313673?
The canonical SMILES for CID 159313673 is CC(=O)C=C(C)O.[Ir].[Ir].[Ir].[NH-]/C=C\C=C/[B]c1[c-]nccc1.[c-]1ccc2c(sc3ccccc32)c1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2n1-c1ccccc1.c1cc2c3c(c1)c1ccccc1n1c4ccccc4[n+](c31)C2.c1cc2c3c(c1)ccn1c4ccccc4[n+](c31)C2.c1ccc(-n2c3[n+](c4ccccc42)Cc2ccccc2-3)cc1.
What is the InChIKey of CID 159313673?
The InChIKey is KNKCJLNQEGQDNR-XQODMSLUSA-N. The full InChI is InChI=1S/C20H13N2.C20H15N2.C19H13N2.C17H10NS.C16H11N2.C11H8N.C9H8BN2.C5H8O2.3Ir/c1-2-9-16-14(7-1)15-8-5-6-13-12-21-17-10-3-4-11-18(17)22(16)20(21)19(13)15;1-2-9-16(10-3-1)22-19-13-7-6-12-18(19)21-14-15-8-4-5-11-17(15)20(21)22;1-3-9-15(10-4-1)19-20-17-13-7-8-14-18(17)21(19)16-11-5-2-6-12-16;1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;1-2-7-14-13(6-1)17-9-8-11-4-3-5-12-10-18(14)16(17)15(11)12;1-2-6-10(7-3-1)11-8-4-5-9-12-11;11-6-2-1-5-10-9-4-3-7-12-8-9;1-4(6)3-5(2)7;;;/h1-11H,12H2;1-13H,14H2;1-9,11-14H;1-7,9-11H;1-9H,10H2;1-6,8-9H;1-7,11H;3,6H,1-2H3;;;/q2*+1;2*-1;+1;-1;-2;;;;/b;;;;;;5-1-,6-2-;;;;.
What are the key properties of CID 159313673?
CID 159313673 has a molecular weight of 2311.59 g/mol, XLogP of 25.17, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159313673 is sourced from PubChem (CID 159313673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).