About CID 158896907
CID 158896907 (PubChem CID 158896907) has the molecular formula C91H79B2ClN15O11
and a molecular weight of 1615.80 g/mol.
Molecular Properties
| Compound Name | CID 158896907 |
|---|
| PubChem CID | 158896907 |
|---|
| Molecular Formula | C91H79B2ClN15O11 |
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| Molecular Weight | 1615.80 g/mol |
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| Exact Mass | 1614.60 |
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| IUPAC Name | — |
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| SMILES | C#Cc1ccccc1.C(=C/c1ccccc1)\B1Oc2ccccc2O1.COc1cc(-n2cccn2)ccc1-c1nn(C)c2c(/C=C/c3ccccc3)cc(C)nc12.COc1cc(-n2cccn2)ccc1-c1nn(C)c2c(C=O)cc(C)nc12.COc1cc(-n2cccn2)ccc1-c1nn(C)c2c(Cl)cc(C)nc12.OOO.[B]1Oc2ccccc2O1 |
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| InChI | InChI=1S/C26H23N5O.C19H17N5O2.C18H16ClN5O.C14H11BO2.C8H6.C6H4BO2.H2O3/c1-18-16-20(11-10-19-8-5-4-6-9-19)26-25(28-18)24(29-30(26)2)22-13-12-21(17-23(22)32-3)31-15-7-14-27-31;1-12-9-13(11-25)19-18(21-12)17(22-23(19)2)15-6-5-14(10-16(15)26-3)24-8-4-7-20-24;1-11-9-14(19)18-17(21-11)16(22-23(18)2)13-6-5-12(10-15(13)25-3)24-8-4-7-20-24;1-2-6-12(7-3-1)10-11-15-16-13-8-4-5-9-14(13)17-15;1-2-8-6-4-3-5-7-8;1-2-4-6-5(3-1)8-7-9-6;1-3-2/h4-17H,1-3H3;4-11H,1-3H3;4-10H,1-3H3;1-11H;1,3-7H;1-4H;1-2H/b11-10+;;;11-10+;;; |
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| InChIKey | GQVNMNCXCLXZBO-YBGHCQLMSA-N |
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| XLogP | 17.86 |
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| TPSA | 276.96 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 26 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 120 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1615.80 |
| LogP ≤ 5 | 17.86 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 26 |
Computed Properties (RDKit)
| Structural Alerts | {'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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 158896907?
The IUPAC name of CID 158896907 (CID 158896907) is not available.
What is the SMILES notation for CID 158896907?
The canonical SMILES for CID 158896907 is C#Cc1ccccc1.C(=C/c1ccccc1)\B1Oc2ccccc2O1.COc1cc(-n2cccn2)ccc1-c1nn(C)c2c(/C=C/c3ccccc3)cc(C)nc12.COc1cc(-n2cccn2)ccc1-c1nn(C)c2c(C=O)cc(C)nc12.COc1cc(-n2cccn2)ccc1-c1nn(C)c2c(Cl)cc(C)nc12.OOO.[B]1Oc2ccccc2O1.
What is the InChIKey of CID 158896907?
The InChIKey is GQVNMNCXCLXZBO-YBGHCQLMSA-N. The full InChI is InChI=1S/C26H23N5O.C19H17N5O2.C18H16ClN5O.C14H11BO2.C8H6.C6H4BO2.H2O3/c1-18-16-20(11-10-19-8-5-4-6-9-19)26-25(28-18)24(29-30(26)2)22-13-12-21(17-23(22)32-3)31-15-7-14-27-31;1-12-9-13(11-25)19-18(21-12)17(22-23(19)2)15-6-5-14(10-16(15)26-3)24-8-4-7-20-24;1-11-9-14(19)18-17(21-11)16(22-23(18)2)13-6-5-12(10-15(13)25-3)24-8-4-7-20-24;1-2-6-12(7-3-1)10-11-15-16-13-8-4-5-9-14(13)17-15;1-2-8-6-4-3-5-7-8;1-2-4-6-5(3-1)8-7-9-6;1-3-2/h4-17H,1-3H3;4-11H,1-3H3;4-10H,1-3H3;1-11H;1,3-7H;1-4H;1-2H/b11-10+;;;11-10+;;;.
What are the key properties of CID 158896907?
CID 158896907 has a molecular weight of 1615.80 g/mol, XLogP of 17.86, 14 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158896907 is sourced from PubChem (CID 158896907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).