About CID 158691845
CID 158691845 (PubChem CID 158691845) has the molecular formula C164H120B3BrClFN11NaO2
and a molecular weight of 2467.63 g/mol.
Molecular Properties
| Compound Name | CID 158691845 |
|---|
| PubChem CID | 158691845 |
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| Molecular Formula | C164H120B3BrClFN11NaO2 |
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| Molecular Weight | 2467.63 g/mol |
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| Exact Mass | 2464.87 |
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| IUPAC Name | — |
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| SMILES | Brc1ccc2c(c1)c1cc(-c3ccccc3)ccc1n2-c1ccccc1.CC1(C)OB(c2ccc3c(c2)-c2cc(-c4ccccc4)ccc2C3)OC1(C)C.Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1.[2H]CF.[B].[B].[H-].[Na+].c1ccc(-c2ccc3[nH]c4ccc(-c5ccc6c(c5)c5cc(-c7ccccc7)ccc5n6-c5ccccc5)cc4c3c2)cc1.c1ccc(-c2ccc3c(c2)c2cc(-c4ccc5c(c4)c4cc(-c6ccccc6)ccc4n5-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc2n3-c2ccccc2)cc1 |
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| InChI | InChI=1S/C57H37N5.C42H28N2.C25H25BO2.C24H16BrN.C15H10ClN3.CH3F.2B.Na.H/c1-6-16-38(17-7-1)42-26-30-51-47(34-42)48-36-44(28-31-52(48)61(51)46-24-14-5-15-25-46)45-29-33-54-50(37-45)49-35-43(39-18-8-2-9-19-39)27-32-53(49)62(54)57-59-55(40-20-10-3-11-21-40)58-56(60-57)41-22-12-4-13-23-41;1-4-10-28(11-5-1)30-16-20-39-35(24-30)36-25-32(17-21-40(36)43-39)33-19-23-42-38(27-33)37-26-31(29-12-6-2-7-13-29)18-22-41(37)44(42)34-14-8-3-9-15-34;1-24(2)25(3,4)28-26(27-24)21-13-12-20-14-19-11-10-18(15-22(19)23(20)16-21)17-8-6-5-7-9-17;25-19-12-14-24-22(16-19)21-15-18(17-7-3-1-4-8-17)11-13-23(21)26(24)20-9-5-2-6-10-20;16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12;1-2;;;;/h1-37H;1-27,43H;5-13,15-16H,14H2,1-4H3;1-16H;1-10H;1H3;;;;/q;;;;;;;;+1;-1/i;;;;;1D;;;; |
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| InChIKey | OMKZZAXTYDOHGS-GOOKBYQXSA-N |
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| XLogP | 39.06 |
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| TPSA | 131.31 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 184 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2467.63 |
| LogP ≤ 5 | 39.06 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 12 |
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 158691845?
The IUPAC name of CID 158691845 (CID 158691845) is not available.
What is the SMILES notation for CID 158691845?
The canonical SMILES for CID 158691845 is Brc1ccc2c(c1)c1cc(-c3ccccc3)ccc1n2-c1ccccc1.CC1(C)OB(c2ccc3c(c2)-c2cc(-c4ccccc4)ccc2C3)OC1(C)C.Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1.[2H]CF.[B].[B].[H-].[Na+].c1ccc(-c2ccc3[nH]c4ccc(-c5ccc6c(c5)c5cc(-c7ccccc7)ccc5n6-c5ccccc5)cc4c3c2)cc1.c1ccc(-c2ccc3c(c2)c2cc(-c4ccc5c(c4)c4cc(-c6ccccc6)ccc4n5-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc2n3-c2ccccc2)cc1.
What is the InChIKey of CID 158691845?
The InChIKey is OMKZZAXTYDOHGS-GOOKBYQXSA-N. The full InChI is InChI=1S/C57H37N5.C42H28N2.C25H25BO2.C24H16BrN.C15H10ClN3.CH3F.2B.Na.H/c1-6-16-38(17-7-1)42-26-30-51-47(34-42)48-36-44(28-31-52(48)61(51)46-24-14-5-15-25-46)45-29-33-54-50(37-45)49-35-43(39-18-8-2-9-19-39)27-32-53(49)62(54)57-59-55(40-20-10-3-11-21-40)58-56(60-57)41-22-12-4-13-23-41;1-4-10-28(11-5-1)30-16-20-39-35(24-30)36-25-32(17-21-40(36)43-39)33-19-23-42-38(27-33)37-26-31(29-12-6-2-7-13-29)18-22-41(37)44(42)34-14-8-3-9-15-34;1-24(2)25(3,4)28-26(27-24)21-13-12-20-14-19-11-10-18(15-22(19)23(20)16-21)17-8-6-5-7-9-17;25-19-12-14-24-22(16-19)21-15-18(17-7-3-1-4-8-17)11-13-23(21)26(24)20-9-5-2-6-10-20;16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12;1-2;;;;/h1-37H;1-27,43H;5-13,15-16H,14H2,1-4H3;1-16H;1-10H;1H3;;;;/q;;;;;;;;+1;-1/i;;;;;1D;;;;.
What are the key properties of CID 158691845?
CID 158691845 has a molecular weight of 2467.63 g/mol, XLogP of 39.06, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158691845 is sourced from PubChem (CID 158691845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).