About CID 157308848
CID 157308848 (PubChem CID 157308848) has the molecular formula C86H93AlB5Br2Cl3F9N13O10S3
and a molecular weight of 2086.18 g/mol.
Molecular Properties
| Compound Name | CID 157308848 |
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| PubChem CID | 157308848 |
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| Molecular Formula | C86H93AlB5Br2Cl3F9N13O10S3 |
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| Molecular Weight | 2086.18 g/mol |
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| Exact Mass | 2082.41 |
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| IUPAC Name | — |
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| SMILES | CB(C)C.CC.COc1cc(Br)cn2nccc12.Cc1ccc(C(C)C)cc1.Cl[Al](Cl)Cl.O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)(Oc1cc(Br)cn2nccc12)C(F)(F)F.[B]c1cc(-c2ccc(C(C)C)cc2)c2ccnn2c1.[B]c1cc(-c2ccc(C(C)C)cc2)c2ccnn2c1.[B]c1cc(O)c2ccnn2c1.[B]c1cc(OC)c2ccnn2c1.[H][2H].[H][2H].[H][2H] |
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| InChI | InChI=1S/2C16H15BN2.C10H14.C8H7BN2O.C8H4BrF3N2O3S.C8H7BrN2O.C8H5F6NO4S2.C7H5BN2O.C3H9B.C2H6.Al.3ClH.3H2/c2*1-11(2)12-3-5-13(6-4-12)15-9-14(17)10-19-16(15)7-8-18-19;1-8(2)10-6-4-9(3)5-7-10;1-12-8-4-6(9)5-11-7(8)2-3-10-11;9-5-3-7(6-1-2-13-14(6)4-5)17-18(15,16)8(10,11)12;1-12-8-4-6(9)5-11-7(8)2-3-10-11;9-7(10,11)20(16,17)15(6-4-2-1-3-5-6)21(18,19)8(12,13)14;8-5-3-7(11)6-1-2-9-10(6)4-5;1-4(2)3;1-2;;;;;;;/h2*3-11H,1-2H3;4-8H,1-3H3;2-5H,1H3;1-4H;2-5H,1H3;1-5H;1-4,11H;1-3H3;1-2H3;;6*1H/q;;;;;;;;;;+3;;;;;;/p-3/i;;;;;;;;;;;;;;3*1+1 |
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| InChIKey | YWDCMINTHRNTGI-GRPXUEELSA-K |
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| XLogP | 20.37 |
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| TPSA | 257.38 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 22 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 132 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2086.18 |
| LogP ≤ 5 | 20.37 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 22 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 157308848?
The IUPAC name of CID 157308848 (CID 157308848) is not available.
What is the SMILES notation for CID 157308848?
The canonical SMILES for CID 157308848 is CB(C)C.CC.COc1cc(Br)cn2nccc12.Cc1ccc(C(C)C)cc1.Cl[Al](Cl)Cl.O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)(Oc1cc(Br)cn2nccc12)C(F)(F)F.[B]c1cc(-c2ccc(C(C)C)cc2)c2ccnn2c1.[B]c1cc(-c2ccc(C(C)C)cc2)c2ccnn2c1.[B]c1cc(O)c2ccnn2c1.[B]c1cc(OC)c2ccnn2c1.[H][2H].[H][2H].[H][2H].
What is the InChIKey of CID 157308848?
The InChIKey is YWDCMINTHRNTGI-GRPXUEELSA-K. The full InChI is InChI=1S/2C16H15BN2.C10H14.C8H7BN2O.C8H4BrF3N2O3S.C8H7BrN2O.C8H5F6NO4S2.C7H5BN2O.C3H9B.C2H6.Al.3ClH.3H2/c2*1-11(2)12-3-5-13(6-4-12)15-9-14(17)10-19-16(15)7-8-18-19;1-8(2)10-6-4-9(3)5-7-10;1-12-8-4-6(9)5-11-7(8)2-3-10-11;9-5-3-7(6-1-2-13-14(6)4-5)17-18(15,16)8(10,11)12;1-12-8-4-6(9)5-11-7(8)2-3-10-11;9-7(10,11)20(16,17)15(6-4-2-1-3-5-6)21(18,19)8(12,13)14;8-5-3-7(11)6-1-2-9-10(6)4-5;1-4(2)3;1-2;;;;;;;/h2*3-11H,1-2H3;4-8H,1-3H3;2-5H,1H3;1-4H;2-5H,1H3;1-5H;1-4,11H;1-3H3;1-2H3;;6*1H/q;;;;;;;;;;+3;;;;;;/p-3/i;;;;;;;;;;;;;;3*1+1.
What are the key properties of CID 157308848?
CID 157308848 has a molecular weight of 2086.18 g/mol, XLogP of 20.37, 12 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157308848 is sourced from PubChem (CID 157308848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).