About CID 157122018
CID 157122018 (PubChem CID 157122018) has the molecular formula C125H102BCuN13O3P2Pt+4
and a molecular weight of 2165.66 g/mol.
Molecular Properties
| Compound Name | CID 157122018 |
|---|
| PubChem CID | 157122018 |
|---|
| Molecular Formula | C125H102BCuN13O3P2Pt+4 |
|---|
| Molecular Weight | 2165.66 g/mol |
|---|
| Exact Mass | 2163.67 |
|---|
| IUPAC Name | — |
|---|
| SMILES | CC(=O)/C=C(/C)O.[B]1/C=C\C=C/NC[n+]2ccccc21.[Cu+].[H]/N=C(/N=C(/[NH-])c1ccccn1)c1ccccc1.[Pt].[c-]1ccccc1-c1ccccn1.c1cc2c3c(c1)c1ccccc1n1c4ccccc4[n+](c31)C2.c1cc2c3c(c1)ccn1c4ccccc4[n+](c31)C2.c1ccc(-n2c3[n+](c4ccccc42)Cc2ccccc2-3)cc1.c1ccc(Pc2ccccc2Oc2ccccc2[PH+](c2ccccc2)c2ccccc2)cc1 |
|---|
| InChI | InChI=1S/C30H24OP2.C20H13N2.C20H15N2.C16H11N2.C13H11N4.C11H8N.C10H11BN2.C5H8O2.Cu.Pt/c1-4-14-24(15-5-1)32-29-22-12-10-20-27(29)31-28-21-11-13-23-30(28)33(25-16-6-2-7-17-25)26-18-8-3-9-19-26;1-2-9-16-14(7-1)15-8-5-6-13-12-21-17-10-3-4-11-18(17)22(16)20(21)19(13)15;1-2-9-16(10-3-1)22-19-13-7-6-12-18(19)21-14-15-8-4-5-11-17(15)20(21)22;1-2-7-14-13(6-1)17-9-8-11-4-3-5-12-10-18(14)16(17)15(11)12;14-12(10-6-2-1-3-7-10)17-13(15)11-8-4-5-9-16-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4-8-13-9-12-7-3-2-6-11-10(13)5-1;1-4(6)3-5(2)7;;/h1-23,32H;1-11H,12H2;1-13H,14H2;1-9H,10H2;1-9H,(H2-,14,15,17);1-6,8-9H;1-8,12H,9H2;3,6H,1-2H3;;/q;3*+1;2*-1;+1;;+1;/p+1/b;;;;;;6-2-,7-3-;4-3-;; |
|---|
| InChIKey | XUHUDWITEHSJPT-IKBIJEKKSA-O |
|---|
| XLogP | 22.87 |
|---|
| TPSA | 173.62 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 10 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 146 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2165.66 |
| LogP ≤ 5 | 22.87 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
|---|
Analyze CID 157122018 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 157122018?
The IUPAC name of CID 157122018 (CID 157122018) is not available.
What is the SMILES notation for CID 157122018?
The canonical SMILES for CID 157122018 is CC(=O)/C=C(/C)O.[B]1/C=C\C=C/NC[n+]2ccccc21.[Cu+].[H]/N=C(/N=C(/[NH-])c1ccccn1)c1ccccc1.[Pt].[c-]1ccccc1-c1ccccn1.c1cc2c3c(c1)c1ccccc1n1c4ccccc4[n+](c31)C2.c1cc2c3c(c1)ccn1c4ccccc4[n+](c31)C2.c1ccc(-n2c3[n+](c4ccccc42)Cc2ccccc2-3)cc1.c1ccc(Pc2ccccc2Oc2ccccc2[PH+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 157122018?
The InChIKey is XUHUDWITEHSJPT-IKBIJEKKSA-O. The full InChI is InChI=1S/C30H24OP2.C20H13N2.C20H15N2.C16H11N2.C13H11N4.C11H8N.C10H11BN2.C5H8O2.Cu.Pt/c1-4-14-24(15-5-1)32-29-22-12-10-20-27(29)31-28-21-11-13-23-30(28)33(25-16-6-2-7-17-25)26-18-8-3-9-19-26;1-2-9-16-14(7-1)15-8-5-6-13-12-21-17-10-3-4-11-18(17)22(16)20(21)19(13)15;1-2-9-16(10-3-1)22-19-13-7-6-12-18(19)21-14-15-8-4-5-11-17(15)20(21)22;1-2-7-14-13(6-1)17-9-8-11-4-3-5-12-10-18(14)16(17)15(11)12;14-12(10-6-2-1-3-7-10)17-13(15)11-8-4-5-9-16-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4-8-13-9-12-7-3-2-6-11-10(13)5-1;1-4(6)3-5(2)7;;/h1-23,32H;1-11H,12H2;1-13H,14H2;1-9H,10H2;1-9H,(H2-,14,15,17);1-6,8-9H;1-8,12H,9H2;3,6H,1-2H3;;/q;3*+1;2*-1;+1;;+1;/p+1/b;;;;;;6-2-,7-3-;4-3-;;.
What are the key properties of CID 157122018?
CID 157122018 has a molecular weight of 2165.66 g/mol, XLogP of 22.87, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157122018 is sourced from PubChem (CID 157122018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).