About CID 172956957
CID 172956957 (PubChem CID 172956957) has the molecular formula C74H48B2N14O33
and a molecular weight of 1682.89 g/mol.
Molecular Properties
| Compound Name | CID 172956957 |
|---|
| PubChem CID | 172956957 |
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| Molecular Formula | C74H48B2N14O33 |
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| Molecular Weight | 1682.89 g/mol |
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| Exact Mass | 1682.27 |
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| IUPAC Name | — |
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| SMILES | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(C(=O)B=O)ccc3nc2-1.C[C@H](ON=C1c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)O.[B]C(=O)Oc1ccc2nc3c(cc2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@@]2(CC)OC(=O)[C@H](C)O/N=C1/c2cc([N+](=O)[O-])cc(OON)c2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-] |
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| InChI | InChI=1S/C37H24BN7O16.C21H15BN2O6.C16H9N5O11/c1-3-37(24-12-27-31-17(13-42(27)33(46)23(24)14-56-35(37)48)6-16-7-20(57-36(38)49)4-5-25(16)40-31)58-34(47)15(2)59-41-32-21-8-18(43(50)51)10-26(45(54)55)29(21)30-22(32)9-19(44(52)53)11-28(30)60-61-39;1-2-21(28)14-7-16-17-12(8-24(16)19(26)13(14)9-30-20(21)27)6-11-5-10(18(25)22-29)3-4-15(11)23-17;1-6(16(22)23)32-17-15-9-2-7(18(24)25)4-11(20(28)29)13(9)14-10(15)3-8(19(26)27)5-12(14)21(30)31/h4-12,15H,3,13-14,39H2,1-2H3;3-7,28H,2,8-9H2,1H3;2-6H,1H3,(H,22,23)/b41-32+;;/t15-,37-;21-;6-/m000/s1 |
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| InChIKey | BRTHPTFCGVZXEU-IUVZZKBFSA-N |
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| XLogP | 7.86 |
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| TPSA | 656.29 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 39 |
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| Rotatable Bonds | 21 |
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| Heavy Atoms | 123 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1682.89 |
| LogP ≤ 5 | 7.86 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 39 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 172956957?
The IUPAC name of CID 172956957 (CID 172956957) is not available.
What is the SMILES notation for CID 172956957?
The canonical SMILES for CID 172956957 is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(C(=O)B=O)ccc3nc2-1.C[C@H](ON=C1c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)O.[B]C(=O)Oc1ccc2nc3c(cc2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@@]2(CC)OC(=O)[C@H](C)O/N=C1/c2cc([N+](=O)[O-])cc(OON)c2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-].
What is the InChIKey of CID 172956957?
The InChIKey is BRTHPTFCGVZXEU-IUVZZKBFSA-N. The full InChI is InChI=1S/C37H24BN7O16.C21H15BN2O6.C16H9N5O11/c1-3-37(24-12-27-31-17(13-42(27)33(46)23(24)14-56-35(37)48)6-16-7-20(57-36(38)49)4-5-25(16)40-31)58-34(47)15(2)59-41-32-21-8-18(43(50)51)10-26(45(54)55)29(21)30-22(32)9-19(44(52)53)11-28(30)60-61-39;1-2-21(28)14-7-16-17-12(8-24(16)19(26)13(14)9-30-20(21)27)6-11-5-10(18(25)22-29)3-4-15(11)23-17;1-6(16(22)23)32-17-15-9-2-7(18(24)25)4-11(20(28)29)13(9)14-10(15)3-8(19(26)27)5-12(14)21(30)31/h4-12,15H,3,13-14,39H2,1-2H3;3-7,28H,2,8-9H2,1H3;2-6H,1H3,(H,22,23)/b41-32+;;/t15-,37-;21-;6-/m000/s1.
What are the key properties of CID 172956957?
CID 172956957 has a molecular weight of 1682.89 g/mol, XLogP of 7.86, 21 rotatable bonds, 3 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172956957 is sourced from PubChem (CID 172956957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).