About CID 59217319
CID 59217319 (PubChem CID 59217319) has the molecular formula C84H48O3
and a molecular weight of 1105.31 g/mol.
Molecular Properties
| Compound Name | CID 59217319 |
|---|
| PubChem CID | 59217319 |
|---|
| Molecular Formula | C84H48O3 |
|---|
| Molecular Weight | 1105.31 g/mol |
|---|
| Exact Mass | 1104.36 |
|---|
| IUPAC Name | — |
|---|
| SMILES | O=C(c1ccccc1)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1c-2c2c(c3c1-c1ccc(C(=O)c4ccccc4)cc1C31c3ccccc3-c3ccccc31)-c1ccc(C(=O)c3ccccc3)cc1C21c2ccccc2-c2ccccc21 |
|---|
| InChI | InChI=1S/C84H48O3/c85-79(49-22-4-1-5-23-49)52-40-43-61-70(46-52)82(64-34-16-10-28-55(64)56-29-11-17-35-65(56)82)76-73(61)77-75(63-45-42-54(81(87)51-26-8-3-9-27-51)48-72(63)83(77)66-36-18-12-30-57(66)58-31-13-19-37-67(58)83)78-74(76)62-44-41-53(80(86)50-24-6-2-7-25-50)47-71(62)84(78)68-38-20-14-32-59(68)60-33-15-21-39-69(60)84/h1-48H |
|---|
| InChIKey | JVQBXNRSOKNKFN-UHFFFAOYSA-N |
|---|
| XLogP | 18.41 |
|---|
| TPSA | 51.21 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 87 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1105.31 |
| LogP ≤ 5 | 18.41 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Analyze CID 59217319 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 59217319?
The IUPAC name of CID 59217319 (CID 59217319) is not available.
What is the SMILES notation for CID 59217319?
The canonical SMILES for CID 59217319 is O=C(c1ccccc1)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1c-2c2c(c3c1-c1ccc(C(=O)c4ccccc4)cc1C31c3ccccc3-c3ccccc31)-c1ccc(C(=O)c3ccccc3)cc1C21c2ccccc2-c2ccccc21.
What is the InChIKey of CID 59217319?
The InChIKey is JVQBXNRSOKNKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H48O3/c85-79(49-22-4-1-5-23-49)52-40-43-61-70(46-52)82(64-34-16-10-28-55(64)56-29-11-17-35-65(56)82)76-73(61)77-75(63-45-42-54(81(87)51-26-8-3-9-27-51)48-72(63)83(77)66-36-18-12-30-57(66)58-31-13-19-37-67(58)83)78-74(76)62-44-41-53(80(86)50-24-6-2-7-25-50)47-71(62)84(78)68-38-20-14-32-59(68)60-33-15-21-39-69(60)84/h1-48H.
What are the key properties of CID 59217319?
CID 59217319 has a molecular weight of 1105.31 g/mol, XLogP of 18.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59217319 is sourced from PubChem (CID 59217319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).