About CID 157488066
CID 157488066 (PubChem CID 157488066) has the molecular formula C96H83BN11O21S3
and a molecular weight of 1833.79 g/mol.
Molecular Properties
| Compound Name | CID 157488066 |
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| PubChem CID | 157488066 |
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| Molecular Formula | C96H83BN11O21S3 |
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| Molecular Weight | 1833.79 g/mol |
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| Exact Mass | 1832.50 |
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| IUPAC Name | — |
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| SMILES | C.C#CC(=O)OC.C=Cc1cc2cccnc2n1S(=O)(=O)c1ccccc1.CC(=O)c1cccc2[nH]c3ncccc3c12.CCCN1C(=O)c2ccc3c(c2C1=O)c1cccnc1n3C.COC(=O)C#CC(=O)OC.COC(=O)C1=C(C(=O)OC)c2c(n(S(=O)(=O)c3ccccc3)c3ncccc23)CC1.COC(=O)c1cccc2c1c1cccnc1n2S(=O)(=O)c1ccccc1.[B] |
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| InChI | InChI=1S/C21H18N2O6S.C19H14N2O4S.C17H15N3O2.C15H12N2O2S.C13H10N2O.C6H6O4.C4H4O2.CH4.B/c1-28-20(24)15-10-11-16-17(18(15)21(25)29-2)14-9-6-12-22-19(14)23(16)30(26,27)13-7-4-3-5-8-13;1-25-19(22)15-9-5-11-16-17(15)14-10-6-12-20-18(14)21(16)26(23,24)13-7-3-2-4-8-13;1-3-9-20-16(21)11-6-7-12-13(14(11)17(20)22)10-5-4-8-18-15(10)19(12)2;1-2-13-11-12-7-6-10-16-15(12)17(13)20(18,19)14-8-4-3-5-9-14;1-8(16)9-4-2-6-11-12(9)10-5-3-7-14-13(10)15-11;1-9-5(7)3-4-6(8)10-2;1-3-4(5)6-2;;/h3-9,12H,10-11H2,1-2H3;2-12H,1H3;4-8H,3,9H2,1-2H3;2-11H,1H2;2-7H,1H3,(H,14,15);1-2H3;1H,2H3;1H4; |
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| InChIKey | FLAYTRAEFBYPKN-UHFFFAOYSA-N |
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| XLogP | 13.48 |
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| TPSA | 414.63 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 30 |
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| Rotatable Bonds | 13 |
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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 | 1833.79 |
| LogP ≤ 5 | 13.48 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 30 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 157488066?
The IUPAC name of CID 157488066 (CID 157488066) is not available.
What is the SMILES notation for CID 157488066?
The canonical SMILES for CID 157488066 is C.C#CC(=O)OC.C=Cc1cc2cccnc2n1S(=O)(=O)c1ccccc1.CC(=O)c1cccc2[nH]c3ncccc3c12.CCCN1C(=O)c2ccc3c(c2C1=O)c1cccnc1n3C.COC(=O)C#CC(=O)OC.COC(=O)C1=C(C(=O)OC)c2c(n(S(=O)(=O)c3ccccc3)c3ncccc23)CC1.COC(=O)c1cccc2c1c1cccnc1n2S(=O)(=O)c1ccccc1.[B].
What is the InChIKey of CID 157488066?
The InChIKey is FLAYTRAEFBYPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O6S.C19H14N2O4S.C17H15N3O2.C15H12N2O2S.C13H10N2O.C6H6O4.C4H4O2.CH4.B/c1-28-20(24)15-10-11-16-17(18(15)21(25)29-2)14-9-6-12-22-19(14)23(16)30(26,27)13-7-4-3-5-8-13;1-25-19(22)15-9-5-11-16-17(15)14-10-6-12-20-18(14)21(16)26(23,24)13-7-3-2-4-8-13;1-3-9-20-16(21)11-6-7-12-13(14(11)17(20)22)10-5-4-8-18-15(10)19(12)2;1-2-13-11-12-7-6-10-16-15(12)17(13)20(18,19)14-8-4-3-5-9-14;1-8(16)9-4-2-6-11-12(9)10-5-3-7-14-13(10)15-11;1-9-5(7)3-4-6(8)10-2;1-3-4(5)6-2;;/h3-9,12H,10-11H2,1-2H3;2-12H,1H3;4-8H,3,9H2,1-2H3;2-11H,1H2;2-7H,1H3,(H,14,15);1-2H3;1H,2H3;1H4;.
What are the key properties of CID 157488066?
CID 157488066 has a molecular weight of 1833.79 g/mol, XLogP of 13.48, 13 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157488066 is sourced from PubChem (CID 157488066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).