About [2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane
[2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane (PubChem CID 59307466) has the molecular formula C44H37BF2N2O5
and a molecular weight of 722.60 g/mol. Its IUPAC name is [2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane.
Molecular Properties
| Compound Name | [2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane |
|---|
| PubChem CID | 59307466 |
|---|
| Molecular Formula | C44H37BF2N2O5 |
|---|
| Molecular Weight | 722.60 g/mol |
|---|
| Exact Mass | 722.28 |
|---|
| IUPAC Name | [2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane |
|---|
| SMILES | COc1ccc(C2=CC(c3ccc(OC)cc3)=N/C2=C(/c2ccccc2OC)c2c(-c3ccc(OC)cc3)cc(-c3ccc(OC)cc3)n2B(F)F)cc1 |
|---|
| InChI | InChI=1S/C44H37BF2N2O5/c1-50-32-18-10-28(11-19-32)37-26-39(30-14-22-34(52-3)23-15-30)48-43(37)42(36-8-6-7-9-41(36)54-5)44-38(29-12-20-33(51-2)21-13-29)27-40(49(44)45(46)47)31-16-24-35(53-4)25-17-31/h6-27H,1-5H3/b43-42- |
|---|
| InChIKey | VDPWDPNFPGUCLH-RPYQSRGHSA-N |
|---|
| XLogP | 9.98 |
|---|
| TPSA | 63.44 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 54 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 722.60 |
| LogP ≤ 5 | 9.98 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
Analyze [2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane 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 [2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane?
The IUPAC name of [2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane (CID 59307466) is [2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane.
What is the SMILES notation for [2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane?
The canonical SMILES for [2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane is COc1ccc(C2=CC(c3ccc(OC)cc3)=N/C2=C(/c2ccccc2OC)c2c(-c3ccc(OC)cc3)cc(-c3ccc(OC)cc3)n2B(F)F)cc1.
What is the InChIKey of [2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane?
The InChIKey is VDPWDPNFPGUCLH-RPYQSRGHSA-N. The full InChI is InChI=1S/C44H37BF2N2O5/c1-50-32-18-10-28(11-19-32)37-26-39(30-14-22-34(52-3)23-15-30)48-43(37)42(36-8-6-7-9-41(36)54-5)44-38(29-12-20-33(51-2)21-13-29)27-40(49(44)45(46)47)31-16-24-35(53-4)25-17-31/h6-27H,1-5H3/b43-42-.
What are the key properties of [2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane?
[2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane has a molecular weight of 722.60 g/mol, XLogP of 9.98, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane is sourced from PubChem (CID 59307466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).