About CID 158968528
CID 158968528 (PubChem CID 158968528) has the molecular formula C100H70B18BrF3N4O5S
and a molecular weight of 1771.26 g/mol.
Molecular Properties
| Compound Name | CID 158968528 |
|---|
| PubChem CID | 158968528 |
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| Molecular Formula | C100H70B18BrF3N4O5S |
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| Molecular Weight | 1771.26 g/mol |
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| Exact Mass | 1772.59 |
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| IUPAC Name | — |
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| SMILES | Brc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1.C.Nc1ccc(-c2cccc3c2oc2ccccc23)cc1.O=S(=O)(Oc1cccc2ccc3ccccc3c12)C(F)(F)F.[B]B([B])B(B([B])[B])B(B([B])[B])B(B([B])[B])B([B])[B].c1ccc(-n2c3ccccc3c3cc(-c4ccc(Nc5ccc(-c6cccc7c6oc6ccccc67)cc5)cc4)ccc32)cc1 |
|---|
| InChI | InChI=1S/C42H28N2O.C24H16BrN.C18H13NO.C15H9F3O3S.CH4.B18/c1-2-9-33(10-3-1)44-39-15-6-4-11-35(39)38-27-30(21-26-40(38)44)28-17-22-31(23-18-28)43-32-24-19-29(20-25-32)34-13-8-14-37-36-12-5-7-16-41(36)45-42(34)37;25-19-13-10-17(11-14-19)18-12-15-24-22(16-18)21-8-4-5-9-23(21)26(24)20-6-2-1-3-7-20;19-13-10-8-12(9-11-13)14-5-3-6-16-15-4-1-2-7-17(15)20-18(14)16;16-15(17,18)22(19,20)21-13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13;;1-11(2)16(12(3)4)18(15(9)10)17(13(5)6)14(7)8/h1-27,43H;1-16H;1-11H,19H2;1-9H;1H4; |
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| InChIKey | RRLUZIFCMYTXIG-UHFFFAOYSA-N |
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| XLogP | 21.81 |
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| TPSA | 117.56 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 132 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1771.26 |
| LogP ≤ 5 | 21.81 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', '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 158968528?
The IUPAC name of CID 158968528 (CID 158968528) is not available.
What is the SMILES notation for CID 158968528?
The canonical SMILES for CID 158968528 is Brc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1.C.Nc1ccc(-c2cccc3c2oc2ccccc23)cc1.O=S(=O)(Oc1cccc2ccc3ccccc3c12)C(F)(F)F.[B]B([B])B(B([B])[B])B(B([B])[B])B(B([B])[B])B([B])[B].c1ccc(-n2c3ccccc3c3cc(-c4ccc(Nc5ccc(-c6cccc7c6oc6ccccc67)cc5)cc4)ccc32)cc1.
What is the InChIKey of CID 158968528?
The InChIKey is RRLUZIFCMYTXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N2O.C24H16BrN.C18H13NO.C15H9F3O3S.CH4.B18/c1-2-9-33(10-3-1)44-39-15-6-4-11-35(39)38-27-30(21-26-40(38)44)28-17-22-31(23-18-28)43-32-24-19-29(20-25-32)34-13-8-14-37-36-12-5-7-16-41(36)45-42(34)37;25-19-13-10-17(11-14-19)18-12-15-24-22(16-18)21-8-4-5-9-23(21)26(24)20-6-2-1-3-7-20;19-13-10-8-12(9-11-13)14-5-3-6-16-15-4-1-2-7-17(15)20-18(14)16;16-15(17,18)22(19,20)21-13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13;;1-11(2)16(12(3)4)18(15(9)10)17(13(5)6)14(7)8/h1-27,43H;1-16H;1-11H,19H2;1-9H;1H4;.
What are the key properties of CID 158968528?
CID 158968528 has a molecular weight of 1771.26 g/mol, XLogP of 21.81, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158968528 is sourced from PubChem (CID 158968528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).