About CID 157102803
CID 157102803 (PubChem CID 157102803) has the molecular formula C117H96N16ORh4
and a molecular weight of 2153.79 g/mol.
Molecular Properties
| Compound Name | CID 157102803 |
|---|
| PubChem CID | 157102803 |
|---|
| Molecular Formula | C117H96N16ORh4 |
|---|
| Molecular Weight | 2153.79 g/mol |
|---|
| Exact Mass | 2152.42 |
|---|
| IUPAC Name | — |
|---|
| SMILES | Cc1cc(-c2ccccc2)cc(C)c1C1=NN(c2[c-]cccc2)[CH-]N1C.Cc1cc(C)n(-c2[c-]cccc2)n1.Cc1cc(C)n(-c2[c-]cccc2)n1.Cc1nn(-c2[c-]cccc2)c(C)c1-c1ccc(-c2ccccc2)cc1.[Rh+2].[Rh+2].[Rh+2].[Rh+2].[c-]1ccccc1-c1ncco1.[c-]1ccccc1-n1cc(-c2ccc(-c3ccccc3)cc2)nn1.[c-]1ccccc1-n1ncc(-c2ccc(-c3ccccc3)cc2)n1 |
|---|
| InChI | InChI=1S/C23H21N3.C23H19N2.2C20H14N3.2C11H11N2.C9H6NO.4Rh/c1-17-14-20(19-10-6-4-7-11-19)15-18(2)22(17)23-24-26(16-25(23)3)21-12-8-5-9-13-21;1-17-23(18(2)25(24-17)22-11-7-4-8-12-22)21-15-13-20(14-16-21)19-9-5-3-6-10-19;1-3-7-16(8-4-1)17-11-13-18(14-12-17)20-15-23(22-21-20)19-9-5-2-6-10-19;1-3-7-16(8-4-1)17-11-13-18(14-12-17)20-15-21-23(22-20)19-9-5-2-6-10-19;2*1-9-8-10(2)13(12-9)11-6-4-3-5-7-11;1-2-4-8(5-3-1)9-10-6-7-11-9;;;;/h4-12,14-16H,1-3H3;3-11,13-16H,1-2H3;2*1-9,11-15H;2*3-6,8H,1-2H3;1-4,6-7H;;;;/q-2;6*-1;4*+2 |
|---|
| InChIKey | KETNOPWCPIVCPU-UHFFFAOYSA-N |
|---|
| XLogP | 26.14 |
|---|
| TPSA | 159.75 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 17 |
|---|
| Rotatable Bonds | 15 |
|---|
| Heavy Atoms | 138 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2153.79 |
| LogP ≤ 5 | 26.14 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 17 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
Analyze CID 157102803 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 157102803?
The IUPAC name of CID 157102803 (CID 157102803) is not available.
What is the SMILES notation for CID 157102803?
The canonical SMILES for CID 157102803 is Cc1cc(-c2ccccc2)cc(C)c1C1=NN(c2[c-]cccc2)[CH-]N1C.Cc1cc(C)n(-c2[c-]cccc2)n1.Cc1cc(C)n(-c2[c-]cccc2)n1.Cc1nn(-c2[c-]cccc2)c(C)c1-c1ccc(-c2ccccc2)cc1.[Rh+2].[Rh+2].[Rh+2].[Rh+2].[c-]1ccccc1-c1ncco1.[c-]1ccccc1-n1cc(-c2ccc(-c3ccccc3)cc2)nn1.[c-]1ccccc1-n1ncc(-c2ccc(-c3ccccc3)cc2)n1.
What is the InChIKey of CID 157102803?
The InChIKey is KETNOPWCPIVCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3.C23H19N2.2C20H14N3.2C11H11N2.C9H6NO.4Rh/c1-17-14-20(19-10-6-4-7-11-19)15-18(2)22(17)23-24-26(16-25(23)3)21-12-8-5-9-13-21;1-17-23(18(2)25(24-17)22-11-7-4-8-12-22)21-15-13-20(14-16-21)19-9-5-3-6-10-19;1-3-7-16(8-4-1)17-11-13-18(14-12-17)20-15-23(22-21-20)19-9-5-2-6-10-19;1-3-7-16(8-4-1)17-11-13-18(14-12-17)20-15-21-23(22-20)19-9-5-2-6-10-19;2*1-9-8-10(2)13(12-9)11-6-4-3-5-7-11;1-2-4-8(5-3-1)9-10-6-7-11-9;;;;/h4-12,14-16H,1-3H3;3-11,13-16H,1-2H3;2*1-9,11-15H;2*3-6,8H,1-2H3;1-4,6-7H;;;;/q-2;6*-1;4*+2.
What are the key properties of CID 157102803?
CID 157102803 has a molecular weight of 2153.79 g/mol, XLogP of 26.14, 15 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157102803 is sourced from PubChem (CID 157102803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).