About CID 160609234
CID 160609234 (PubChem CID 160609234) has the molecular formula C143H116F6Ir6N10O8-8
and a molecular weight of 3369.85 g/mol.
Molecular Properties
| Compound Name | CID 160609234 |
|---|
| PubChem CID | 160609234 |
|---|
| Molecular Formula | C143H116F6Ir6N10O8-8 |
|---|
| Molecular Weight | 3369.85 g/mol |
|---|
| Exact Mass | 3372.67 |
|---|
| IUPAC Name | — |
|---|
| SMILES | CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cc4c(c1c23)OCCO4.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1C1=NCCc2ccccc21 |
|---|
| InChI | InChI=1S/C20H16NO2.C19H12N.3C18H13FN.C15H12N.C11H8N.C9H5F3N3.3C5H8O2.6Ir/c1-20(2)14-6-4-3-5-13(14)18-16-12(7-8-21-18)11-15-19(17(16)20)23-10-9-22-15;1-2-8-14(9-3-1)19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)20-19;3*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;3*1-4(6)3-5(2)7;;;;;;/h3-4,6-8,11H,9-10H2,1-2H3;1-8,10-13H;3*3-5,7-10H,1-2H3;1-7,9H,10-11H2;1-6,8-9H;1-5H;3*3,6H,1-2H3;;;;;;/q8*-1;;;;;;;;; |
|---|
| InChIKey | KFQJSYRUNRVNRD-UHFFFAOYSA-N |
|---|
| XLogP | 33.05 |
|---|
| TPSA | 259.94 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 17 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 173 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3369.85 |
| LogP ≤ 5 | 33.05 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 17 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
|---|
Analyze CID 160609234 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 160609234?
The IUPAC name of CID 160609234 (CID 160609234) is not available.
What is the SMILES notation for CID 160609234?
The canonical SMILES for CID 160609234 is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cc4c(c1c23)OCCO4.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1C1=NCCc2ccccc21.
What is the InChIKey of CID 160609234?
The InChIKey is KFQJSYRUNRVNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16NO2.C19H12N.3C18H13FN.C15H12N.C11H8N.C9H5F3N3.3C5H8O2.6Ir/c1-20(2)14-6-4-3-5-13(14)18-16-12(7-8-21-18)11-15-19(17(16)20)23-10-9-22-15;1-2-8-14(9-3-1)19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)20-19;3*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;3*1-4(6)3-5(2)7;;;;;;/h3-4,6-8,11H,9-10H2,1-2H3;1-8,10-13H;3*3-5,7-10H,1-2H3;1-7,9H,10-11H2;1-6,8-9H;1-5H;3*3,6H,1-2H3;;;;;;/q8*-1;;;;;;;;;.
What are the key properties of CID 160609234?
CID 160609234 has a molecular weight of 3369.85 g/mol, XLogP of 33.05, 7 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160609234 is sourced from PubChem (CID 160609234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).