About CID 162027343
CID 162027343 (PubChem CID 162027343) has the molecular formula C124H83B24BrF3N3O6S
and a molecular weight of 2139.50 g/mol.
Molecular Properties
| Compound Name | CID 162027343 |
|---|
| PubChem CID | 162027343 |
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| Molecular Formula | C124H83B24BrF3N3O6S |
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| Molecular Weight | 2139.50 g/mol |
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| Exact Mass | 2141.74 |
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| IUPAC Name | — |
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| SMILES | Brc1ccc2c3ccccc3c3ccccc3c2c1.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(B([B])[B])B([B])[B].c1ccc2c(c1)oc1c(-c3ccc(Nc4ccc5c6ccccc6c6ccccc6c5c4)cc3)cccc12.c1ccc2c(c1)oc1c(-c3ccc(Nc4ccc5c6ccccc6c6ccccc6c5c4)cc3)cccc12 |
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| InChI | InChI=1S/2C36H23NO.C18H11Br.C18H13NO.C15H9F3O3S.CH4.2B12/c2*1-2-10-29-27(8-1)28-9-3-4-11-30(28)34-22-25(20-21-31(29)34)37-24-18-16-23(17-19-24)26-13-7-14-33-32-12-5-6-15-35(32)38-36(26)33;19-12-9-10-17-15-7-2-1-5-13(15)14-6-3-4-8-16(14)18(17)11-12;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;;2*1-8(2)11(7)12(9(3)4)10(5)6/h2*1-22,37H;1-11H;1-11H,19H2;1-9H;1H4;; |
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| InChIKey | JOZKQJIYBYAOLL-UHFFFAOYSA-N |
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| XLogP | 27.37 |
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| TPSA | 132.87 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 162 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2139.50 |
| LogP ≤ 5 | 27.37 |
| H-Bond Donors ≤ 5 | 3 |
| 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 162027343?
The IUPAC name of CID 162027343 (CID 162027343) is not available.
What is the SMILES notation for CID 162027343?
The canonical SMILES for CID 162027343 is Brc1ccc2c3ccccc3c3ccccc3c2c1.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(B([B])[B])B([B])[B].c1ccc2c(c1)oc1c(-c3ccc(Nc4ccc5c6ccccc6c6ccccc6c5c4)cc3)cccc12.c1ccc2c(c1)oc1c(-c3ccc(Nc4ccc5c6ccccc6c6ccccc6c5c4)cc3)cccc12.
What is the InChIKey of CID 162027343?
The InChIKey is JOZKQJIYBYAOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C36H23NO.C18H11Br.C18H13NO.C15H9F3O3S.CH4.2B12/c2*1-2-10-29-27(8-1)28-9-3-4-11-30(28)34-22-25(20-21-31(29)34)37-24-18-16-23(17-19-24)26-13-7-14-33-32-12-5-6-15-35(32)38-36(26)33;19-12-9-10-17-15-7-2-1-5-13(15)14-6-3-4-8-16(14)18(17)11-12;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;;2*1-8(2)11(7)12(9(3)4)10(5)6/h2*1-22,37H;1-11H;1-11H,19H2;1-9H;1H4;;.
What are the key properties of CID 162027343?
CID 162027343 has a molecular weight of 2139.50 g/mol, XLogP of 27.37, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162027343 is sourced from PubChem (CID 162027343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).