About CID 153305886
CID 153305886 (PubChem CID 153305886) has the molecular formula C39BF27N6-
and a molecular weight of 1076.23 g/mol.
Molecular Properties
| Compound Name | CID 153305886 |
|---|
| PubChem CID | 153305886 |
|---|
| Molecular Formula | C39BF27N6- |
|---|
| Molecular Weight | 1076.23 g/mol |
|---|
| Exact Mass | 1075.99 |
|---|
| IUPAC Name | — |
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| SMILES | Fc1c(F)c(F)c(-c2nn([B-](n3nc(-c4c(F)c(F)c(F)c(F)c4F)c4c(F)c(F)c(F)c(F)c43)n3nc(-c4c(F)c(F)c(F)c(F)c4F)c4c(F)c(F)c(F)c(F)c43)c3c(F)c(F)c(F)c(F)c23)c(F)c1F |
|---|
| InChI | InChI=1S/C39BF27N6/c41-7-1(8(42)17(51)25(59)16(7)50)34-4-13(47)22(56)28(62)31(65)37(4)71(68-34)40(72-38-5(14(48)23(57)29(63)32(38)66)35(69-72)2-9(43)18(52)26(60)19(53)10(2)44)73-39-6(15(49)24(58)30(64)33(39)67)36(70-73)3-11(45)20(54)27(61)21(55)12(3)46/q-1 |
|---|
| InChIKey | GQOXMHLMPDVXMN-UHFFFAOYSA-N |
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| XLogP | 12.42 |
|---|
| TPSA | 53.46 Ų |
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| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 73 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1076.23 |
| LogP ≤ 5 | 12.42 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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'} |
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Frequently Asked Questions
What is the IUPAC name of CID 153305886?
The IUPAC name of CID 153305886 (CID 153305886) is not available.
What is the SMILES notation for CID 153305886?
The canonical SMILES for CID 153305886 is Fc1c(F)c(F)c(-c2nn([B-](n3nc(-c4c(F)c(F)c(F)c(F)c4F)c4c(F)c(F)c(F)c(F)c43)n3nc(-c4c(F)c(F)c(F)c(F)c4F)c4c(F)c(F)c(F)c(F)c43)c3c(F)c(F)c(F)c(F)c23)c(F)c1F.
What is the InChIKey of CID 153305886?
The InChIKey is GQOXMHLMPDVXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39BF27N6/c41-7-1(8(42)17(51)25(59)16(7)50)34-4-13(47)22(56)28(62)31(65)37(4)71(68-34)40(72-38-5(14(48)23(57)29(63)32(38)66)35(69-72)2-9(43)18(52)26(60)19(53)10(2)44)73-39-6(15(49)24(58)30(64)33(39)67)36(70-73)3-11(45)20(54)27(61)21(55)12(3)46/q-1.
What are the key properties of CID 153305886?
CID 153305886 has a molecular weight of 1076.23 g/mol, XLogP of 12.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153305886 is sourced from PubChem (CID 153305886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).