About CID 157223095
CID 157223095 (PubChem CID 157223095) has the molecular formula C51H55B96BrF2N2O6
and a molecular weight of 1947.86 g/mol.
Molecular Properties
| Compound Name | CID 157223095 |
|---|
| PubChem CID | 157223095 |
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| Molecular Formula | C51H55B96BrF2N2O6 |
|---|
| Molecular Weight | 1947.86 g/mol |
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| Exact Mass | 1965.21 |
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| IUPAC Name | — |
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| SMILES | CCOC(=O)CCc1cncc(OCc2ccc(-c3cc(OC)ccc3F)c(C(C)(C)C)c2)c1.COc1ccc(F)c(-c2ccc(COc3cncc(Br)c3)cc2C(C)(C)C)c1.[B]B([B])B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B] |
|---|
| InChI | InChI=1S/C28H32FNO4.C23H23BrFNO2.B96/c1-6-33-27(31)12-8-19-13-22(17-30-16-19)34-18-20-7-10-23(25(14-20)28(2,3)4)24-15-21(32-5)9-11-26(24)29;1-23(2,3)21-9-15(14-28-18-10-16(24)12-26-13-18)5-7-19(21)20-11-17(27-4)6-8-22(20)25;1-50(2)74(49)86(73(47)48)92(85(71(43)44)72(45)46)95(91(83(67(35)36)68(37)38)84(69(39)40)70(41)42)96(93(87(75(51(3)4)52(5)6)76(53(7)8)54(9)10)88(77(55(11)12)56(13)14)78(57(15)16)58(17)18)94(89(79(59(19)20)60(21)22)80(61(23)24)62(25)26)90(81(63(27)28)64(29)30)82(65(31)32)66(33)34/h7,9-11,13-17H,6,8,12,18H2,1-5H3;5-13H,14H2,1-4H3; |
|---|
| InChIKey | AEYHAJUWTZOUJV-UHFFFAOYSA-N |
|---|
| XLogP | -23.75 |
|---|
| TPSA | 89.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 60 |
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| Heavy Atoms | 158 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 1947.86 |
| LogP ≤ 5 | -23.75 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 157223095?
The IUPAC name of CID 157223095 (CID 157223095) is not available.
What is the SMILES notation for CID 157223095?
The canonical SMILES for CID 157223095 is CCOC(=O)CCc1cncc(OCc2ccc(-c3cc(OC)ccc3F)c(C(C)(C)C)c2)c1.COc1ccc(F)c(-c2ccc(COc3cncc(Br)c3)cc2C(C)(C)C)c1.[B]B([B])B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 157223095?
The InChIKey is AEYHAJUWTZOUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FNO4.C23H23BrFNO2.B96/c1-6-33-27(31)12-8-19-13-22(17-30-16-19)34-18-20-7-10-23(25(14-20)28(2,3)4)24-15-21(32-5)9-11-26(24)29;1-23(2,3)21-9-15(14-28-18-10-16(24)12-26-13-18)5-7-19(21)20-11-17(27-4)6-8-22(20)25;1-50(2)74(49)86(73(47)48)92(85(71(43)44)72(45)46)95(91(83(67(35)36)68(37)38)84(69(39)40)70(41)42)96(93(87(75(51(3)4)52(5)6)76(53(7)8)54(9)10)88(77(55(11)12)56(13)14)78(57(15)16)58(17)18)94(89(79(59(19)20)60(21)22)80(61(23)24)62(25)26)90(81(63(27)28)64(29)30)82(65(31)32)66(33)34/h7,9-11,13-17H,6,8,12,18H2,1-5H3;5-13H,14H2,1-4H3;.
What are the key properties of CID 157223095?
CID 157223095 has a molecular weight of 1947.86 g/mol, XLogP of -23.75, 60 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157223095 is sourced from PubChem (CID 157223095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).