About CID 158878944
CID 158878944 (PubChem CID 158878944) has the molecular formula C143H129B5Br5FKN8O8
and a molecular weight of 2599.33 g/mol.
Molecular Properties
| Compound Name | CID 158878944 |
|---|
| PubChem CID | 158878944 |
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| Molecular Formula | C143H129B5Br5FKN8O8 |
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| Molecular Weight | 2599.33 g/mol |
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| Exact Mass | 2593.59 |
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| IUPAC Name | — |
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| SMILES | Brc1ccc(Br)cc1.Brc1cncc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c1.Brc1cncc(Br)c1.CB1OC(C)(C)C(C)(C)O1.CC1(C)OB(c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)OC1(C)C.CC1(C)OB(c2ccc(-c3cc(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)c3)cc2)OC1(C)C.CC1(C)OB(c2ccc(-n3c4ccccc4c4ccccc43)cc2)OC1(C)C.F.[B].[H-].[K+] |
|---|
| InChI | InChI=1S/C42H35BN2O2.C36H31BN2O2.C24H24BNO2.C23H15BrN2.C7H15BO2.C6H4Br2.C5H3Br2N.B.FH.K.H/c1-41(2)42(3,4)47-43(46-41)30-23-21-28(22-24-30)29-25-31(44-37-17-9-5-13-33(37)34-14-6-10-18-38(34)44)27-32(26-29)45-39-19-11-7-15-35(39)36-16-8-12-20-40(36)45;1-35(2)36(3,4)41-37(40-35)24-21-25(38-31-17-9-5-13-27(31)28-14-6-10-18-32(28)38)23-26(22-24)39-33-19-11-7-15-29(33)30-16-8-12-20-34(30)39;1-23(2)24(3,4)28-25(27-23)17-13-15-18(16-14-17)26-21-11-7-5-9-19(21)20-10-6-8-12-22(20)26;24-18-13-17(14-25-15-18)16-9-11-19(12-10-16)26-22-7-3-1-5-20(22)21-6-2-4-8-23(21)26;1-6(2)7(3,4)10-8(5)9-6;7-5-1-2-6(8)4-3-5;6-4-1-5(7)3-8-2-4;;;;/h5-27H,1-4H3;5-23H,1-4H3;5-16H,1-4H3;1-15H;1-5H3;1-4H;1-3H;;1H;;/q;;;;;;;;;+1;-1 |
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| InChIKey | YMZRCJOOSUWGJU-UHFFFAOYSA-N |
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| XLogP | 34.13 |
|---|
| TPSA | 129.20 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 16 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 171 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2599.33 |
| LogP ≤ 5 | 34.13 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 16 |
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 158878944?
The IUPAC name of CID 158878944 (CID 158878944) is not available.
What is the SMILES notation for CID 158878944?
The canonical SMILES for CID 158878944 is Brc1ccc(Br)cc1.Brc1cncc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c1.Brc1cncc(Br)c1.CB1OC(C)(C)C(C)(C)O1.CC1(C)OB(c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)OC1(C)C.CC1(C)OB(c2ccc(-c3cc(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)c3)cc2)OC1(C)C.CC1(C)OB(c2ccc(-n3c4ccccc4c4ccccc43)cc2)OC1(C)C.F.[B].[H-].[K+].
What is the InChIKey of CID 158878944?
The InChIKey is YMZRCJOOSUWGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35BN2O2.C36H31BN2O2.C24H24BNO2.C23H15BrN2.C7H15BO2.C6H4Br2.C5H3Br2N.B.FH.K.H/c1-41(2)42(3,4)47-43(46-41)30-23-21-28(22-24-30)29-25-31(44-37-17-9-5-13-33(37)34-14-6-10-18-38(34)44)27-32(26-29)45-39-19-11-7-15-35(39)36-16-8-12-20-40(36)45;1-35(2)36(3,4)41-37(40-35)24-21-25(38-31-17-9-5-13-27(31)28-14-6-10-18-32(28)38)23-26(22-24)39-33-19-11-7-15-29(33)30-16-8-12-20-34(30)39;1-23(2)24(3,4)28-25(27-23)17-13-15-18(16-14-17)26-21-11-7-5-9-19(21)20-10-6-8-12-22(20)26;24-18-13-17(14-25-15-18)16-9-11-19(12-10-16)26-22-7-3-1-5-20(22)21-6-2-4-8-23(21)26;1-6(2)7(3,4)10-8(5)9-6;7-5-1-2-6(8)4-3-5;6-4-1-5(7)3-8-2-4;;;;/h5-27H,1-4H3;5-23H,1-4H3;5-16H,1-4H3;1-15H;1-5H3;1-4H;1-3H;;1H;;/q;;;;;;;;;+1;-1.
What are the key properties of CID 158878944?
CID 158878944 has a molecular weight of 2599.33 g/mol, XLogP of 34.13, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158878944 is sourced from PubChem (CID 158878944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).