About CID 158300815
CID 158300815 (PubChem CID 158300815) has the molecular formula C180H141F9Ir6N12O4-10
and a molecular weight of 3860.47 g/mol.
Molecular Properties
| Compound Name | CID 158300815 |
|---|
| PubChem CID | 158300815 |
|---|
| Molecular Formula | C180H141F9Ir6N12O4-10 |
|---|
| Molecular Weight | 3860.47 g/mol |
|---|
| Exact Mass | 3862.89 |
|---|
| IUPAC Name | — |
|---|
| SMILES | CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2c([c-]ccc2F)-c2ncc(-c3ccccc3)c3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1cc[c-]c(-c2cc(C)ccn2)c1.Cc1cc[c-]c(-c2nccc3ccccc23)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir] |
|---|
| InChI | InChI=1S/C24H17FN.5C18H13FN.C18H14N.C16H12N.C13H12N.C9H5F3N3.2C5H8O2.6Ir/c1-24(2)19-12-6-10-16-18(15-8-4-3-5-9-15)14-26-23(21(16)19)17-11-7-13-20(25)22(17)24;5*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-12-5-4-7-14(11-12)16-15-8-3-2-6-13(15)9-10-17-16;1-10-4-3-5-12(8-10)13-9-11(2)6-7-14-13;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;2*1-4(6)3-5(2)7;;;;;;/h3-10,12-14H,1-2H3;5*3-5,7-10H,1-2H3;3-6,8-11H,1-2H3;2-6,8-11H,1H3;3-4,6-9H,1-2H3;1-5H;2*3,6H,1-2H3;;;;;;/q10*-1;;;;;;;; |
|---|
| InChIKey | PLMGPAKFQGFHJZ-UHFFFAOYSA-N |
|---|
| XLogP | 44.25 |
|---|
| TPSA | 230.49 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 15 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 211 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3860.47 |
| LogP ≤ 5 | 44.25 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 15 |
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'} |
|---|
Analyze CID 158300815 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 158300815?
The IUPAC name of CID 158300815 (CID 158300815) is not available.
What is the SMILES notation for CID 158300815?
The canonical SMILES for CID 158300815 is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2c([c-]ccc2F)-c2ncc(-c3ccccc3)c3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1cc[c-]c(-c2cc(C)ccn2)c1.Cc1cc[c-]c(-c2nccc3ccccc23)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of CID 158300815?
The InChIKey is PLMGPAKFQGFHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN.5C18H13FN.C18H14N.C16H12N.C13H12N.C9H5F3N3.2C5H8O2.6Ir/c1-24(2)19-12-6-10-16-18(15-8-4-3-5-9-15)14-26-23(21(16)19)17-11-7-13-20(25)22(17)24;5*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-12-5-4-7-14(11-12)16-15-8-3-2-6-13(15)9-10-17-16;1-10-4-3-5-12(8-10)13-9-11(2)6-7-14-13;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;2*1-4(6)3-5(2)7;;;;;;/h3-10,12-14H,1-2H3;5*3-5,7-10H,1-2H3;3-6,8-11H,1-2H3;2-6,8-11H,1H3;3-4,6-9H,1-2H3;1-5H;2*3,6H,1-2H3;;;;;;/q10*-1;;;;;;;;.
What are the key properties of CID 158300815?
CID 158300815 has a molecular weight of 3860.47 g/mol, XLogP of 44.25, 6 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158300815 is sourced from PubChem (CID 158300815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).