About CID 157157046
CID 157157046 (PubChem CID 157157046) has the molecular formula C96H108Al2B3Br4Cl13N26O8
and a molecular weight of 2626.03 g/mol.
Molecular Properties
| Compound Name | CID 157157046 |
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| PubChem CID | 157157046 |
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| Molecular Formula | C96H108Al2B3Br4Cl13N26O8 |
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| Molecular Weight | 2626.03 g/mol |
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| Exact Mass | 2615.18 |
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| IUPAC Name | — |
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| SMILES | C.CN.CN.CN.CN.CN.COc1cc(-c2ccc(N)cc2)c2c(Cl)cnn2c1.COc1cc(Br)c2c(Cl)cnn2c1.COc1cc(Br)c2ccnn2c1.Cc1ccc(N)cc1.Cl[Al](Cl)Cl.Cl[Al](Cl)Cl.Nc1ccc(-c2cc(O)cn3ncc(Cl)c23)cc1.Oc1cc(Br)c2c(Cl)cnn2c1.[B]Oc1cc(-c2ccc(N)cc2)c2c(Cl)cnn2c1.[B]Oc1cc(-c2ccc(N)cc2)c2c(Cl)cnn2c1.[B]Oc1cc(Br)c2c(Cl)cnn2c1.[H][2H].[H][2H].[H][2H].[H][2H].[H][2H] |
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| InChI | InChI=1S/C14H12ClN3O.2C13H9BClN3O.C13H10ClN3O.C8H6BrClN2O.C8H7BrN2O.C7H3BBrClN2O.C7H4BrClN2O.C7H9N.5CH5N.CH4.2Al.6ClH.5H2/c1-19-11-6-12(9-2-4-10(16)5-3-9)14-13(15)7-17-18(14)8-11;2*14-19-10-5-11(8-1-3-9(16)4-2-8)13-12(15)6-17-18(13)7-10;14-12-6-16-17-7-10(18)5-11(13(12)17)8-1-3-9(15)4-2-8;1-13-5-2-6(9)8-7(10)3-11-12(8)4-5;1-12-6-4-7(9)8-2-3-10-11(8)5-6;8-13-4-1-5(9)7-6(10)2-11-12(7)3-4;8-5-1-4(12)3-11-7(5)6(9)2-10-11;1-6-2-4-7(8)5-3-6;5*1-2;;;;;;;;;;;;;;/h2-8H,16H2,1H3;2*1-7H,16H2;1-7,18H,15H2;2-4H,1H3;2-5H,1H3;1-3H;1-3,12H;2-5H,8H2,1H3;5*2H2,1H3;1H4;;;11*1H/q;;;;;;;;;;;;;;;2*+3;;;;;;;;;;;/p-6/i;;;;;;;;;;;;;;;;;;;;;;;5*1+1 |
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| InChIKey | OYOMFQUWYVSGCO-YWAKUUHPSA-H |
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| XLogP | 25.81 |
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| TPSA | 494.44 Ų |
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| H-Bond Donors | 12 |
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| H-Bond Acceptors | 34 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 152 |
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| Complexity | — |
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Lipinski Rule of Five
4 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2626.03 |
| LogP ≤ 5 | 25.81 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 34 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 157157046?
The IUPAC name of CID 157157046 (CID 157157046) is not available.
What is the SMILES notation for CID 157157046?
The canonical SMILES for CID 157157046 is C.CN.CN.CN.CN.CN.COc1cc(-c2ccc(N)cc2)c2c(Cl)cnn2c1.COc1cc(Br)c2c(Cl)cnn2c1.COc1cc(Br)c2ccnn2c1.Cc1ccc(N)cc1.Cl[Al](Cl)Cl.Cl[Al](Cl)Cl.Nc1ccc(-c2cc(O)cn3ncc(Cl)c23)cc1.Oc1cc(Br)c2c(Cl)cnn2c1.[B]Oc1cc(-c2ccc(N)cc2)c2c(Cl)cnn2c1.[B]Oc1cc(-c2ccc(N)cc2)c2c(Cl)cnn2c1.[B]Oc1cc(Br)c2c(Cl)cnn2c1.[H][2H].[H][2H].[H][2H].[H][2H].[H][2H].
What is the InChIKey of CID 157157046?
The InChIKey is OYOMFQUWYVSGCO-YWAKUUHPSA-H. The full InChI is InChI=1S/C14H12ClN3O.2C13H9BClN3O.C13H10ClN3O.C8H6BrClN2O.C8H7BrN2O.C7H3BBrClN2O.C7H4BrClN2O.C7H9N.5CH5N.CH4.2Al.6ClH.5H2/c1-19-11-6-12(9-2-4-10(16)5-3-9)14-13(15)7-17-18(14)8-11;2*14-19-10-5-11(8-1-3-9(16)4-2-8)13-12(15)6-17-18(13)7-10;14-12-6-16-17-7-10(18)5-11(13(12)17)8-1-3-9(15)4-2-8;1-13-5-2-6(9)8-7(10)3-11-12(8)4-5;1-12-6-4-7(9)8-2-3-10-11(8)5-6;8-13-4-1-5(9)7-6(10)2-11-12(7)3-4;8-5-1-4(12)3-11-7(5)6(9)2-10-11;1-6-2-4-7(8)5-3-6;5*1-2;;;;;;;;;;;;;;/h2-8H,16H2,1H3;2*1-7H,16H2;1-7,18H,15H2;2-4H,1H3;2-5H,1H3;1-3H;1-3,12H;2-5H,8H2,1H3;5*2H2,1H3;1H4;;;11*1H/q;;;;;;;;;;;;;;;2*+3;;;;;;;;;;;/p-6/i;;;;;;;;;;;;;;;;;;;;;;;5*1+1.
What are the key properties of CID 157157046?
CID 157157046 has a molecular weight of 2626.03 g/mol, XLogP of 25.81, 10 rotatable bonds, 12 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157157046 is sourced from PubChem (CID 157157046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).