About CID 159161059
CID 159161059 (PubChem CID 159161059) has the molecular formula C56H67B66BrN8O8S2-
and a molecular weight of 1837.83 g/mol.
Molecular Properties
| Compound Name | CID 159161059 |
|---|
| PubChem CID | 159161059 |
|---|
| Molecular Formula | C56H67B66BrN8O8S2- |
|---|
| Molecular Weight | 1837.83 g/mol |
|---|
| Exact Mass | 1848.99 |
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| IUPAC Name | — |
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| SMILES | CC1(C)OB(c2ccc3nc(NC(=O)C4CC4)sc3c2)OC1(C)C.O=C(CC1CCOCC1)N1CCc2ncc(Br)cc21.O=C(Nc1nc2ccc(-c3cnc4c(c3)N(C(=O)CC3CCOCC3)CC4)cc2s1)C1CC1.[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][BH3-] |
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| InChI | InChI=1S/C25H26N4O3S.C17H21BN2O3S.C14H17BrN2O2.B62.B3H3/c30-23(11-15-6-9-32-10-7-15)29-8-5-19-21(29)12-18(14-26-19)17-3-4-20-22(13-17)33-25(27-20)28-24(31)16-1-2-16;1-16(2)17(3,4)23-18(22-16)11-7-8-12-13(9-11)24-15(19-12)20-14(21)10-5-6-10;15-11-8-13-12(16-9-11)1-4-17(13)14(18)7-10-2-5-19-6-3-10;1-33(2)49(34(3)4)57(50(35(5)6)36(7)8)61(58(51(37(9)10)38(11)12)52(39(13)14)40(15)16)62(59(53(41(17)18)42(19)20)54(43(21)22)44(23)24)60(55(45(25)26)46(27)28)56(47(29)30)48(31)32;1-3-2/h3-4,12-16H,1-2,5-11H2,(H,27,28,31);7-10H,5-6H2,1-4H3,(H,19,20,21);8-10H,1-7H2;;1H3/q;;;;-1 |
|---|
| InChIKey | FCRIGFYHTZRZQI-UHFFFAOYSA-N |
|---|
| XLogP | -15.65 |
|---|
| TPSA | 187.30 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 14 |
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| Rotatable Bonds | 39 |
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| Heavy Atoms | 141 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1837.83 |
| LogP ≤ 5 | -15.65 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 14 |
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 159161059?
The IUPAC name of CID 159161059 (CID 159161059) is not available.
What is the SMILES notation for CID 159161059?
The canonical SMILES for CID 159161059 is CC1(C)OB(c2ccc3nc(NC(=O)C4CC4)sc3c2)OC1(C)C.O=C(CC1CCOCC1)N1CCc2ncc(Br)cc21.O=C(Nc1nc2ccc(-c3cnc4c(c3)N(C(=O)CC3CCOCC3)CC4)cc2s1)C1CC1.[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][BH3-].
What is the InChIKey of CID 159161059?
The InChIKey is FCRIGFYHTZRZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S.C17H21BN2O3S.C14H17BrN2O2.B62.B3H3/c30-23(11-15-6-9-32-10-7-15)29-8-5-19-21(29)12-18(14-26-19)17-3-4-20-22(13-17)33-25(27-20)28-24(31)16-1-2-16;1-16(2)17(3,4)23-18(22-16)11-7-8-12-13(9-11)24-15(19-12)20-14(21)10-5-6-10;15-11-8-13-12(16-9-11)1-4-17(13)14(18)7-10-2-5-19-6-3-10;1-33(2)49(34(3)4)57(50(35(5)6)36(7)8)61(58(51(37(9)10)38(11)12)52(39(13)14)40(15)16)62(59(53(41(17)18)42(19)20)54(43(21)22)44(23)24)60(55(45(25)26)46(27)28)56(47(29)30)48(31)32;1-3-2/h3-4,12-16H,1-2,5-11H2,(H,27,28,31);7-10H,5-6H2,1-4H3,(H,19,20,21);8-10H,1-7H2;;1H3/q;;;;-1.
What are the key properties of CID 159161059?
CID 159161059 has a molecular weight of 1837.83 g/mol, XLogP of -15.65, 39 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159161059 is sourced from PubChem (CID 159161059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).