About CID 157374170
CID 157374170 (PubChem CID 157374170) has the molecular formula C135H107BIr2N13O4PtS
and a molecular weight of 2597.82 g/mol.
Molecular Properties
| Compound Name | CID 157374170 |
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| PubChem CID | 157374170 |
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| Molecular Formula | C135H107BIr2N13O4PtS |
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| Molecular Weight | 2597.82 g/mol |
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| Exact Mass | 2597.73 |
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| IUPAC Name | — |
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| SMILES | CC(=O)/C=C(/C)O.CC(=O)C(C)=C(C)O.[B]1/C=C\C=C/NC[n+]2ccccc21.[Ir].[Ir].[Pt].[c-]1ccc2c(sc3ccccc32)c1-c1ccccn1.[c-]1ccccc1-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.C16H11N2.2C11H8N.C10H11BN2.C6H10O2.C5H8O2.2Ir.Pt/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;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4-8-13-9-12-7-3-2-6-11-10(13)5-1;1-4(5(2)7)6(3)8;1-4(6)3-5(2)7;;;/h1-11H,12H2;1-13H,14H2;1-9,11-14H;1-7,9-11H;1-9H,10H2;2*1-6,8-9H;1-8,12H,9H2;7H,1-3H3;3,6H,1-2H3;;;/q2*+1;2*-1;+1;2*-1;+1;;;;;/b;;;;;;;6-2-,7-3-;;4-3-;;; |
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| InChIKey | IEHWARLNVHAEQK-OLBLZJHUSA-N |
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| XLogP | 27.75 |
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| TPSA | 172.39 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 14 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 157 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2597.82 |
| LogP ≤ 5 | 27.75 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 14 |
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 157374170?
The IUPAC name of CID 157374170 (CID 157374170) is not available.
What is the SMILES notation for CID 157374170?
The canonical SMILES for CID 157374170 is CC(=O)/C=C(/C)O.CC(=O)C(C)=C(C)O.[B]1/C=C\C=C/NC[n+]2ccccc21.[Ir].[Ir].[Pt].[c-]1ccc2c(sc3ccccc32)c1-c1ccccn1.[c-]1ccccc1-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 157374170?
The InChIKey is IEHWARLNVHAEQK-OLBLZJHUSA-N. The full InChI is InChI=1S/C20H13N2.C20H15N2.C19H13N2.C17H10NS.C16H11N2.2C11H8N.C10H11BN2.C6H10O2.C5H8O2.2Ir.Pt/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;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4-8-13-9-12-7-3-2-6-11-10(13)5-1;1-4(5(2)7)6(3)8;1-4(6)3-5(2)7;;;/h1-11H,12H2;1-13H,14H2;1-9,11-14H;1-7,9-11H;1-9H,10H2;2*1-6,8-9H;1-8,12H,9H2;7H,1-3H3;3,6H,1-2H3;;;/q2*+1;2*-1;+1;2*-1;+1;;;;;/b;;;;;;;6-2-,7-3-;;4-3-;;;.
What are the key properties of CID 157374170?
CID 157374170 has a molecular weight of 2597.82 g/mol, XLogP of 27.75, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157374170 is sourced from PubChem (CID 157374170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).