About CID 160976453
CID 160976453 (PubChem CID 160976453) has the molecular formula C106H77B16BrF3N3O6S
and a molecular weight of 1830.75 g/mol.
Molecular Properties
| Compound Name | CID 160976453 |
|---|
| PubChem CID | 160976453 |
|---|
| Molecular Formula | C106H77B16BrF3N3O6S |
|---|
| Molecular Weight | 1830.75 g/mol |
|---|
| Exact Mass | 1831.62 |
|---|
| IUPAC Name | — |
|---|
| SMILES | Brc1ccc(-c2ccccc2)cc1.C.Nc1ccc(-c2cccc3c2oc2ccccc23)cc1.O=S(=O)(Oc1cccc2ccc3ccccc3c12)C(F)(F)F.[B]B([B])B([B])B([B])[B].[B]B([B])B([B])B([B])[B].c1ccc(-c2ccc(Nc3ccc(-c4cccc5c4oc4ccccc45)cc3)cc2)cc1.c1ccc(-c2ccc(Nc3ccc(-c4cccc5c4oc4ccccc45)cc3)cc2)cc1 |
|---|
| InChI | InChI=1S/2C30H21NO.C18H13NO.C15H9F3O3S.C12H9Br.CH4.2B8/c2*1-2-7-21(8-3-1)22-13-17-24(18-14-22)31-25-19-15-23(16-20-25)26-10-6-11-28-27-9-4-5-12-29(27)32-30(26)28;19-13-10-8-12(9-11-13)14-5-3-6-16-15-4-1-2-7-17(15)20-18(14)16;16-15(17,18)22(19,20)21-13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;;2*1-6(2)8(5)7(3)4/h2*1-20,31H;1-11H,19H2;1-9H;1-9H;1H4;; |
|---|
| InChIKey | WVNIESXTPMLCCH-UHFFFAOYSA-N |
|---|
| XLogP | 25.04 |
|---|
| TPSA | 132.87 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 16 |
|---|
| Heavy Atoms | 136 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1830.75 |
| LogP ≤ 5 | 25.04 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
|---|
Analyze CID 160976453 with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of CID 160976453?
The IUPAC name of CID 160976453 (CID 160976453) is not available.
What is the SMILES notation for CID 160976453?
The canonical SMILES for CID 160976453 is Brc1ccc(-c2ccccc2)cc1.C.Nc1ccc(-c2cccc3c2oc2ccccc23)cc1.O=S(=O)(Oc1cccc2ccc3ccccc3c12)C(F)(F)F.[B]B([B])B([B])B([B])[B].[B]B([B])B([B])B([B])[B].c1ccc(-c2ccc(Nc3ccc(-c4cccc5c4oc4ccccc45)cc3)cc2)cc1.c1ccc(-c2ccc(Nc3ccc(-c4cccc5c4oc4ccccc45)cc3)cc2)cc1.
What is the InChIKey of CID 160976453?
The InChIKey is WVNIESXTPMLCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H21NO.C18H13NO.C15H9F3O3S.C12H9Br.CH4.2B8/c2*1-2-7-21(8-3-1)22-13-17-24(18-14-22)31-25-19-15-23(16-20-25)26-10-6-11-28-27-9-4-5-12-29(27)32-30(26)28;19-13-10-8-12(9-11-13)14-5-3-6-16-15-4-1-2-7-17(15)20-18(14)16;16-15(17,18)22(19,20)21-13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;;2*1-6(2)8(5)7(3)4/h2*1-20,31H;1-11H,19H2;1-9H;1-9H;1H4;;.
What are the key properties of CID 160976453?
CID 160976453 has a molecular weight of 1830.75 g/mol, XLogP of 25.04, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160976453 is sourced from PubChem (CID 160976453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).