About CID 167711168
CID 167711168 (PubChem CID 167711168) has the molecular formula C150H197BF2N4NaO23
and a molecular weight of 2496.03 g/mol.
Molecular Properties
| Compound Name | CID 167711168 |
|---|
| PubChem CID | 167711168 |
|---|
| Molecular Formula | C150H197BF2N4NaO23 |
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| Molecular Weight | 2496.03 g/mol |
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| Exact Mass | 2494.43 |
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| IUPAC Name | — |
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| SMILES | C1N2CN3CN1CN(C2)C3.CCCCOc1c2cc(C=O)cc1Cc1cc(C=O)cc(c1OCCCC)Cc1cc(C=O)cc(c1OCCCC)Cc1cc(C=O)cc(c1OCCCC)C2.CCCCOc1c2cc(CO)cc1Cc1cc(CO)cc(c1OCCCC)Cc1cc(CO)cc(c1OCCCC)Cc1cc(CO)cc(c1OCCCC)C2.CCCCOc1c2cccc1Cc1cccc(c1OCCCC)Cc1cccc(c1OCCCC)Cc1cccc(c1OCCCC)C2.CCO.OOC=C(F)F.[B].[H-].[Na+] |
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| InChI | InChI=1S/C48H64O8.C48H56O8.C44H56O4.C6H12N4.C2H2F2O2.C2H6O.B.Na.H/c2*1-5-9-13-53-45-37-17-33(29-49)18-38(45)26-40-20-35(31-51)22-42(47(40)55-15-11-7-3)28-44-24-36(32-52)23-43(48(44)56-16-12-8-4)27-41-21-34(30-50)19-39(25-37)46(41)54-14-10-6-2;1-5-9-25-45-41-33-17-13-18-34(41)30-36-20-15-22-38(43(36)47-27-11-7-3)32-40-24-16-23-39(44(40)48-28-12-8-4)31-37-21-14-19-35(29-33)42(37)46-26-10-6-2;1-7-2-9-4-8(1)5-10(3-7)6-9;3-2(4)1-6-5;1-2-3;;;/h17-24,49-52H,5-16,25-32H2,1-4H3;17-24,29-32H,5-16,25-28H2,1-4H3;13-24H,5-12,25-32H2,1-4H3;1-6H2;1,5H;3H,2H2,1H3;;;/q;;;;;;;+1;-1 |
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| InChIKey | LFNHRYVVYXVVFT-UHFFFAOYSA-N |
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| XLogP | 27.38 |
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| TPSA | 322.61 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 27 |
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| Rotatable Bonds | 57 |
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| Heavy Atoms | 181 |
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| Complexity | — |
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Lipinski Rule of Five
4 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2496.03 |
| LogP ≤ 5 | 27.38 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 27 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 167711168?
The IUPAC name of CID 167711168 (CID 167711168) is not available.
What is the SMILES notation for CID 167711168?
The canonical SMILES for CID 167711168 is C1N2CN3CN1CN(C2)C3.CCCCOc1c2cc(C=O)cc1Cc1cc(C=O)cc(c1OCCCC)Cc1cc(C=O)cc(c1OCCCC)Cc1cc(C=O)cc(c1OCCCC)C2.CCCCOc1c2cc(CO)cc1Cc1cc(CO)cc(c1OCCCC)Cc1cc(CO)cc(c1OCCCC)Cc1cc(CO)cc(c1OCCCC)C2.CCCCOc1c2cccc1Cc1cccc(c1OCCCC)Cc1cccc(c1OCCCC)Cc1cccc(c1OCCCC)C2.CCO.OOC=C(F)F.[B].[H-].[Na+].
What is the InChIKey of CID 167711168?
The InChIKey is LFNHRYVVYXVVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H64O8.C48H56O8.C44H56O4.C6H12N4.C2H2F2O2.C2H6O.B.Na.H/c2*1-5-9-13-53-45-37-17-33(29-49)18-38(45)26-40-20-35(31-51)22-42(47(40)55-15-11-7-3)28-44-24-36(32-52)23-43(48(44)56-16-12-8-4)27-41-21-34(30-50)19-39(25-37)46(41)54-14-10-6-2;1-5-9-25-45-41-33-17-13-18-34(41)30-36-20-15-22-38(43(36)47-27-11-7-3)32-40-24-16-23-39(44(40)48-28-12-8-4)31-37-21-14-19-35(29-33)42(37)46-26-10-6-2;1-7-2-9-4-8(1)5-10(3-7)6-9;3-2(4)1-6-5;1-2-3;;;/h17-24,49-52H,5-16,25-32H2,1-4H3;17-24,29-32H,5-16,25-28H2,1-4H3;13-24H,5-12,25-32H2,1-4H3;1-6H2;1,5H;3H,2H2,1H3;;;/q;;;;;;;+1;-1.
What are the key properties of CID 167711168?
CID 167711168 has a molecular weight of 2496.03 g/mol, XLogP of 27.38, 57 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167711168 is sourced from PubChem (CID 167711168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).