About CID 160670485
CID 160670485 (PubChem CID 160670485) has the molecular formula C115H88B2F9N4O6S
and a molecular weight of 1846.66 g/mol.
Molecular Properties
| Compound Name | CID 160670485 |
|---|
| PubChem CID | 160670485 |
|---|
| Molecular Formula | C115H88B2F9N4O6S |
|---|
| Molecular Weight | 1846.66 g/mol |
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| Exact Mass | 1845.65 |
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| IUPAC Name | — |
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| SMILES | C.C1CCOC1.CC1(C)OB(c2ccc(-c3ccc(C#N)cc3)c3ccccc23)OC1(C)C.O=S(=O)(Oc1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)cc2)c2ccccc12)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[B].[C-]#[N+]c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)c5)cc4)c4ccccc34)c3ccccc23)cc1 |
|---|
| InChI | InChI=1S/C50H32N2.C37H22F9NO3S.C23H22BNO2.C4H8O.CH4.B/c1-51-40-26-24-36(25-27-40)42-29-31-48(46-19-11-9-17-44(42)46)47-30-28-41(43-16-8-10-18-45(43)47)35-22-20-34(21-23-35)39-32-49(37-12-4-2-5-13-37)52-50(33-39)38-14-6-3-7-15-38;38-34(39,36(42,43)44)35(40,41)37(45,46)51(48,49)50-33-20-19-28(29-13-7-8-14-30(29)33)24-17-15-23(16-18-24)27-21-31(25-9-3-1-4-10-25)47-32(22-27)26-11-5-2-6-12-26;1-22(2)23(3,4)27-24(26-22)21-14-13-18(19-7-5-6-8-20(19)21)17-11-9-16(15-25)10-12-17;1-2-4-5-3-1;;/h2-33H;1-22H;5-14H,1-4H3;1-4H2;1H4; |
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| InChIKey | PGWSWZGJDXOUPQ-UHFFFAOYSA-N |
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| XLogP | 30.71 |
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| TPSA | 124.99 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 137 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1846.66 |
| LogP ≤ 5 | 30.71 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 160670485?
The IUPAC name of CID 160670485 (CID 160670485) is not available.
What is the SMILES notation for CID 160670485?
The canonical SMILES for CID 160670485 is C.C1CCOC1.CC1(C)OB(c2ccc(-c3ccc(C#N)cc3)c3ccccc23)OC1(C)C.O=S(=O)(Oc1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)cc2)c2ccccc12)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[B].[C-]#[N+]c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)c5)cc4)c4ccccc34)c3ccccc23)cc1.
What is the InChIKey of CID 160670485?
The InChIKey is PGWSWZGJDXOUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N2.C37H22F9NO3S.C23H22BNO2.C4H8O.CH4.B/c1-51-40-26-24-36(25-27-40)42-29-31-48(46-19-11-9-17-44(42)46)47-30-28-41(43-16-8-10-18-45(43)47)35-22-20-34(21-23-35)39-32-49(37-12-4-2-5-13-37)52-50(33-39)38-14-6-3-7-15-38;38-34(39,36(42,43)44)35(40,41)37(45,46)51(48,49)50-33-20-19-28(29-13-7-8-14-30(29)33)24-17-15-23(16-18-24)27-21-31(25-9-3-1-4-10-25)47-32(22-27)26-11-5-2-6-12-26;1-22(2)23(3,4)27-24(26-22)21-14-13-18(19-7-5-6-8-20(19)21)17-11-9-16(15-25)10-12-17;1-2-4-5-3-1;;/h2-33H;1-22H;5-14H,1-4H3;1-4H2;1H4;.
What are the key properties of CID 160670485?
CID 160670485 has a molecular weight of 1846.66 g/mol, XLogP of 30.71, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160670485 is sourced from PubChem (CID 160670485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).