About CID 159508230
CID 159508230 (PubChem CID 159508230) has the molecular formula C126H178B2Br2Cl2F7Mg2N7Na2O13
and a molecular weight of 2478.76 g/mol.
Molecular Properties
| Compound Name | CID 159508230 |
|---|
| PubChem CID | 159508230 |
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| Molecular Formula | C126H178B2Br2Cl2F7Mg2N7Na2O13 |
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| Molecular Weight | 2478.76 g/mol |
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| Exact Mass | 2474.08 |
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| IUPAC Name | — |
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| SMILES | C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.COC(=O)c1cncc(Br)c1.COC(=O)c1cncc(Cc2cccc(F)c2)c1.COC(=O)c1cnccc1Br.COC(=O)c1cnccc1Cc1cccc(F)c1.O=C(OO)c1cncc(Cc2cccc(F)c2)c1.O=Cc1cnccc1Cc1cccc(F)c1.OCc1cnccc1Cc1cccc(F)c1.[B].[B].[CH2-]c1cccc(F)c1.[CH2-]c1cccc(F)c1.[Cl-].[Cl-].[H-].[H-].[Mg+2].[Mg+2].[Na+].[Na+] |
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| InChI | InChI=1S/2C14H12FNO2.C13H10FNO3.C13H12FNO.C13H10FNO.2C7H6BrNO2.2C7H6F.14C2H6.3CH4.2B.2ClH.2Mg.2Na.2H/c1-18-14(17)12-6-11(8-16-9-12)5-10-3-2-4-13(15)7-10;1-18-14(17)13-9-16-6-5-11(13)7-10-3-2-4-12(15)8-10;14-12-3-1-2-9(6-12)4-10-5-11(8-15-7-10)13(16)18-17;2*14-13-3-1-2-10(7-13)6-11-4-5-15-8-12(11)9-16;1-11-7(10)5-2-6(8)4-9-3-5;1-11-7(10)5-4-9-3-2-6(5)8;2*1-6-3-2-4-7(8)5-6;14*1-2;;;;;;;;;;;;;/h2-4,6-9H,5H2,1H3;2-6,8-9H,7H2,1H3;1-3,5-8,17H,4H2;1-5,7-8,16H,6,9H2;1-5,7-9H,6H2;2*2-4H,1H3;2*2-5H,1H2;14*1-2H3;3*1H4;;;2*1H;;;;;;/q;;;;;;;2*-1;;;;;;;;;;;;;;;;;;;;;;2*+2;2*+1;2*-1/p-2 |
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| InChIKey | OKIHQBWWLSECMR-UHFFFAOYSA-L |
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| XLogP | 22.84 |
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| TPSA | 279.26 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 20 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 163 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2478.76 |
| LogP ≤ 5 | 22.84 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 20 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 159508230?
The IUPAC name of CID 159508230 (CID 159508230) is not available.
What is the SMILES notation for CID 159508230?
The canonical SMILES for CID 159508230 is C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.COC(=O)c1cncc(Br)c1.COC(=O)c1cncc(Cc2cccc(F)c2)c1.COC(=O)c1cnccc1Br.COC(=O)c1cnccc1Cc1cccc(F)c1.O=C(OO)c1cncc(Cc2cccc(F)c2)c1.O=Cc1cnccc1Cc1cccc(F)c1.OCc1cnccc1Cc1cccc(F)c1.[B].[B].[CH2-]c1cccc(F)c1.[CH2-]c1cccc(F)c1.[Cl-].[Cl-].[H-].[H-].[Mg+2].[Mg+2].[Na+].[Na+].
What is the InChIKey of CID 159508230?
The InChIKey is OKIHQBWWLSECMR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H12FNO2.C13H10FNO3.C13H12FNO.C13H10FNO.2C7H6BrNO2.2C7H6F.14C2H6.3CH4.2B.2ClH.2Mg.2Na.2H/c1-18-14(17)12-6-11(8-16-9-12)5-10-3-2-4-13(15)7-10;1-18-14(17)13-9-16-6-5-11(13)7-10-3-2-4-12(15)8-10;14-12-3-1-2-9(6-12)4-10-5-11(8-15-7-10)13(16)18-17;2*14-13-3-1-2-10(7-13)6-11-4-5-15-8-12(11)9-16;1-11-7(10)5-2-6(8)4-9-3-5;1-11-7(10)5-4-9-3-2-6(5)8;2*1-6-3-2-4-7(8)5-6;14*1-2;;;;;;;;;;;;;/h2-4,6-9H,5H2,1H3;2-6,8-9H,7H2,1H3;1-3,5-8,17H,4H2;1-5,7-8,16H,6,9H2;1-5,7-9H,6H2;2*2-4H,1H3;2*2-5H,1H2;14*1-2H3;3*1H4;;;2*1H;;;;;;/q;;;;;;;2*-1;;;;;;;;;;;;;;;;;;;;;;2*+2;2*+1;2*-1/p-2.
What are the key properties of CID 159508230?
CID 159508230 has a molecular weight of 2478.76 g/mol, XLogP of 22.84, 17 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159508230 is sourced from PubChem (CID 159508230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).