About CID 165040538
CID 165040538 (PubChem CID 165040538) has the molecular formula C86H93AlB4Br3Cl3F9N13O10S3
and a molecular weight of 2155.27 g/mol.
Molecular Properties
| Compound Name | CID 165040538 |
|---|
| PubChem CID | 165040538 |
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| Molecular Formula | C86H93AlB4Br3Cl3F9N13O10S3 |
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| Molecular Weight | 2155.27 g/mol |
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| Exact Mass | 2150.32 |
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| IUPAC Name | — |
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| SMILES | CB(C)C.CC.COc1cc(Br)cn2nccc12.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.Oc1cc(Br)cn2nccc12.[B]c1cc(-c2ccc(C(C)C)cc2)c2ccnn2c1.[B]c1cc(-c2ccc(C(C)C)cc2)c2ccnn2c1.[B]c1cc(OS(=O)(=O)C(F)(F)F)c2ccnn2c1.[H][2H].[H][2H].[H][2H] |
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| InChI | InChI=1S/2C16H15BN2.C10H14.C8H4BF3N2O3S.2C8H7BrN2O.C8H5F6NO4S2.C7H5BrN2O.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;9-5-3-7(6-1-2-13-14(6)4-5)17-18(15,16)8(10,11)12;2*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;1-4H;2*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 | LHGXDXVMIXAMQS-GRPXUEELSA-K |
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| XLogP | 22.34 |
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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 | 2155.27 |
| LogP ≤ 5 | 22.34 |
| 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 165040538?
The IUPAC name of CID 165040538 (CID 165040538) is not available.
What is the SMILES notation for CID 165040538?
The canonical SMILES for CID 165040538 is CB(C)C.CC.COc1cc(Br)cn2nccc12.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.Oc1cc(Br)cn2nccc12.[B]c1cc(-c2ccc(C(C)C)cc2)c2ccnn2c1.[B]c1cc(-c2ccc(C(C)C)cc2)c2ccnn2c1.[B]c1cc(OS(=O)(=O)C(F)(F)F)c2ccnn2c1.[H][2H].[H][2H].[H][2H].
What is the InChIKey of CID 165040538?
The InChIKey is LHGXDXVMIXAMQS-GRPXUEELSA-K. The full InChI is InChI=1S/2C16H15BN2.C10H14.C8H4BF3N2O3S.2C8H7BrN2O.C8H5F6NO4S2.C7H5BrN2O.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;9-5-3-7(6-1-2-13-14(6)4-5)17-18(15,16)8(10,11)12;2*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;1-4H;2*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 165040538?
CID 165040538 has a molecular weight of 2155.27 g/mol, XLogP of 22.34, 12 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165040538 is sourced from PubChem (CID 165040538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).