About CID 167583672
CID 167583672 (PubChem CID 167583672) has the molecular formula C114H125BF2N4NaO23
and a molecular weight of 1991.06 g/mol.
Molecular Properties
| Compound Name | CID 167583672 |
|---|
| PubChem CID | 167583672 |
|---|
| Molecular Formula | C114H125BF2N4NaO23 |
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| Molecular Weight | 1991.06 g/mol |
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| Exact Mass | 1989.87 |
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| IUPAC Name | — |
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| SMILES | C1N2CN3CN1CN(C2)C3.CCO.COc1c2cc(C=O)cc1Cc1cc(C=O)cc(c1OC)Cc1cc(C=O)cc(c1OC)Cc1cc(C=O)cc(c1OC)C2.COc1c2cc(CO)cc1Cc1cc(CO)cc(c1OC)Cc1cc(CO)cc(c1OC)Cc1cc(CO)cc(c1OC)C2.COc1c2cccc1Cc1cccc(c1OC)Cc1cccc(c1OC)Cc1cccc(c1OC)C2.OOC=C(F)F.[B].[H-].[Na+] |
|---|
| InChI | InChI=1S/C36H40O8.C36H32O8.C32H32O4.C6H12N4.C2H2F2O2.C2H6O.B.Na.H/c2*1-41-33-25-5-21(17-37)6-26(33)14-28-8-23(19-39)10-30(35(28)43-3)16-32-12-24(20-40)11-31(36(32)44-4)15-29-9-22(18-38)7-27(13-25)34(29)42-2;1-33-29-21-9-5-10-22(29)18-24-12-7-14-26(31(24)35-3)20-28-16-8-15-27(32(28)36-4)19-25-13-6-11-23(17-21)30(25)34-2;1-7-2-9-4-8(1)5-10(3-7)6-9;3-2(4)1-6-5;1-2-3;;;/h5-12,37-40H,13-20H2,1-4H3;5-12,17-20H,13-16H2,1-4H3;5-16H,17-20H2,1-4H3;1-6H2;1,5H;3H,2H2,1H3;;;/q;;;;;;;+1;-1 |
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| InChIKey | NMRMRPZQEPNACR-UHFFFAOYSA-N |
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| XLogP | 13.34 |
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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 | 21 |
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| Heavy Atoms | 145 |
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| Complexity | — |
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Lipinski Rule of Five
4 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1991.06 |
| LogP ≤ 5 | 13.34 |
| 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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 167583672?
The IUPAC name of CID 167583672 (CID 167583672) is not available.
What is the SMILES notation for CID 167583672?
The canonical SMILES for CID 167583672 is C1N2CN3CN1CN(C2)C3.CCO.COc1c2cc(C=O)cc1Cc1cc(C=O)cc(c1OC)Cc1cc(C=O)cc(c1OC)Cc1cc(C=O)cc(c1OC)C2.COc1c2cc(CO)cc1Cc1cc(CO)cc(c1OC)Cc1cc(CO)cc(c1OC)Cc1cc(CO)cc(c1OC)C2.COc1c2cccc1Cc1cccc(c1OC)Cc1cccc(c1OC)Cc1cccc(c1OC)C2.OOC=C(F)F.[B].[H-].[Na+].
What is the InChIKey of CID 167583672?
The InChIKey is NMRMRPZQEPNACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40O8.C36H32O8.C32H32O4.C6H12N4.C2H2F2O2.C2H6O.B.Na.H/c2*1-41-33-25-5-21(17-37)6-26(33)14-28-8-23(19-39)10-30(35(28)43-3)16-32-12-24(20-40)11-31(36(32)44-4)15-29-9-22(18-38)7-27(13-25)34(29)42-2;1-33-29-21-9-5-10-22(29)18-24-12-7-14-26(31(24)35-3)20-28-16-8-15-27(32(28)36-4)19-25-13-6-11-23(17-21)30(25)34-2;1-7-2-9-4-8(1)5-10(3-7)6-9;3-2(4)1-6-5;1-2-3;;;/h5-12,37-40H,13-20H2,1-4H3;5-12,17-20H,13-16H2,1-4H3;5-16H,17-20H2,1-4H3;1-6H2;1,5H;3H,2H2,1H3;;;/q;;;;;;;+1;-1.
What are the key properties of CID 167583672?
CID 167583672 has a molecular weight of 1991.06 g/mol, XLogP of 13.34, 21 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167583672 is sourced from PubChem (CID 167583672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).