About CID 87932662
CID 87932662 (PubChem CID 87932662) has the molecular formula C40B2F36
and a molecular weight of 1185.99 g/mol.
Molecular Properties
| Compound Name | CID 87932662 |
|---|
| PubChem CID | 87932662 |
|---|
| Molecular Formula | C40B2F36 |
|---|
| Molecular Weight | 1185.99 g/mol |
|---|
| Exact Mass | 1185.96 |
|---|
| IUPAC Name | — |
|---|
| SMILES | Fc1c(F)c(F)c([B]c2c(F)c(F)c(F)c3c(F)c4c(F)c(F)c(F)c(F)c4c(F)c23)c(F)c1F.Fc1c(F)c(F)c2c(c1F)C(F)(F)C(F)(F)C(F)(F)C2(F)[B]C1(F)c2c(F)c(F)c(F)c(F)c2C(F)(F)C(F)(F)C1(F)F |
|---|
| InChI | InChI=1S/C20BF22.C20BF14/c22-5-1-3(7(24)11(28)9(5)26)15(32,33)19(40,41)17(36,37)13(1,30)21-14(31)2-4(8(25)12(29)10(27)6(2)23)16(34,35)20(42,43)18(14,38)39;22-7-1-2(8(23)4-3(7)10(25)16(31)17(32)11(4)26)9(24)15(30)12(27)5(1)21-6-13(28)18(33)20(35)19(34)14(6)29 |
|---|
| InChIKey | BWBDDZLEXOYLKT-UHFFFAOYSA-N |
|---|
| XLogP | 13.80 |
|---|
| TPSA | 0.00 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 78 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1185.99 |
| LogP ≤ 5 | 13.80 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
|---|
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Frequently Asked Questions
What is the IUPAC name of CID 87932662?
The IUPAC name of CID 87932662 (CID 87932662) is not available.
What is the SMILES notation for CID 87932662?
The canonical SMILES for CID 87932662 is Fc1c(F)c(F)c([B]c2c(F)c(F)c(F)c3c(F)c4c(F)c(F)c(F)c(F)c4c(F)c23)c(F)c1F.Fc1c(F)c(F)c2c(c1F)C(F)(F)C(F)(F)C(F)(F)C2(F)[B]C1(F)c2c(F)c(F)c(F)c(F)c2C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of CID 87932662?
The InChIKey is BWBDDZLEXOYLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20BF22.C20BF14/c22-5-1-3(7(24)11(28)9(5)26)15(32,33)19(40,41)17(36,37)13(1,30)21-14(31)2-4(8(25)12(29)10(27)6(2)23)16(34,35)20(42,43)18(14,38)39;22-7-1-2(8(23)4-3(7)10(25)16(31)17(32)11(4)26)9(24)15(30)12(27)5(1)21-6-13(28)18(33)20(35)19(34)14(6)29.
What are the key properties of CID 87932662?
CID 87932662 has a molecular weight of 1185.99 g/mol, XLogP of 13.80, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87932662 is sourced from PubChem (CID 87932662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).