About [2-[6-bis(4-fluorophenyl)phosphanyl-3-chloro-2-methoxyphenyl]-4-chloro-3-methoxyphenyl]-bis(4-fluorophenyl)phosphane
[2-[6-bis(4-fluorophenyl)phosphanyl-3-chloro-2-methoxyphenyl]-4-chloro-3-methoxyphenyl]-bis(4-fluorophenyl)phosphane (PubChem CID 12010703) has the molecular formula C38H26Cl2F4O2P2
and a molecular weight of 723.47 g/mol. Its IUPAC name is [2-[6-bis(4-fluorophenyl)phosphanyl-3-chloro-2-methoxyphenyl]-4-chloro-3-methoxyphenyl]-bis(4-fluorophenyl)phosphane.
Molecular Properties
| Compound Name | [2-[6-bis(4-fluorophenyl)phosphanyl-3-chloro-2-methoxyphenyl]-4-chloro-3-methoxyphenyl]-bis(4-fluorophenyl)phosphane |
|---|
| PubChem CID | 12010703 |
|---|
| Molecular Formula | C38H26Cl2F4O2P2 |
|---|
| Molecular Weight | 723.47 g/mol |
|---|
| Exact Mass | 722.07 |
|---|
| IUPAC Name | [2-[6-bis(4-fluorophenyl)phosphanyl-3-chloro-2-methoxyphenyl]-4-chloro-3-methoxyphenyl]-bis(4-fluorophenyl)phosphane |
|---|
| SMILES | COc1c(Cl)ccc(P(c2ccc(F)cc2)c2ccc(F)cc2)c1-c1c(P(c2ccc(F)cc2)c2ccc(F)cc2)ccc(Cl)c1OC |
|---|
| InChI | InChI=1S/C38H26Cl2F4O2P2/c1-45-37-31(39)19-21-33(47(27-11-3-23(41)4-12-27)28-13-5-24(42)6-14-28)35(37)36-34(22-20-32(40)38(36)46-2)48(29-15-7-25(43)8-16-29)30-17-9-26(44)10-18-30/h3-22H,1-2H3 |
|---|
| InChIKey | DIQIZIFZXFEMJD-UHFFFAOYSA-N |
|---|
| XLogP | 8.75 |
|---|
| TPSA | 18.46 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 2 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 48 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 723.47 |
| LogP ≤ 5 | 8.75 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|
Analyze [2-[6-bis(4-fluorophenyl)phosphanyl-3-chloro-2-methoxyphenyl]-4-chloro-3-methoxyphenyl]-bis(4-fluorophenyl)phosphane 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-[6-bis(4-fluorophenyl)phosphanyl-3-chloro-2-methoxyphenyl]-4-chloro-3-methoxyphenyl]-bis(4-fluorophenyl)phosphane?
The IUPAC name of [2-[6-bis(4-fluorophenyl)phosphanyl-3-chloro-2-methoxyphenyl]-4-chloro-3-methoxyphenyl]-bis(4-fluorophenyl)phosphane (CID 12010703) is [2-[6-bis(4-fluorophenyl)phosphanyl-3-chloro-2-methoxyphenyl]-4-chloro-3-methoxyphenyl]-bis(4-fluorophenyl)phosphane.
What is the SMILES notation for [2-[6-bis(4-fluorophenyl)phosphanyl-3-chloro-2-methoxyphenyl]-4-chloro-3-methoxyphenyl]-bis(4-fluorophenyl)phosphane?
The canonical SMILES for [2-[6-bis(4-fluorophenyl)phosphanyl-3-chloro-2-methoxyphenyl]-4-chloro-3-methoxyphenyl]-bis(4-fluorophenyl)phosphane is COc1c(Cl)ccc(P(c2ccc(F)cc2)c2ccc(F)cc2)c1-c1c(P(c2ccc(F)cc2)c2ccc(F)cc2)ccc(Cl)c1OC.
What is the InChIKey of [2-[6-bis(4-fluorophenyl)phosphanyl-3-chloro-2-methoxyphenyl]-4-chloro-3-methoxyphenyl]-bis(4-fluorophenyl)phosphane?
The InChIKey is DIQIZIFZXFEMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26Cl2F4O2P2/c1-45-37-31(39)19-21-33(47(27-11-3-23(41)4-12-27)28-13-5-24(42)6-14-28)35(37)36-34(22-20-32(40)38(36)46-2)48(29-15-7-25(43)8-16-29)30-17-9-26(44)10-18-30/h3-22H,1-2H3.
What are the key properties of [2-[6-bis(4-fluorophenyl)phosphanyl-3-chloro-2-methoxyphenyl]-4-chloro-3-methoxyphenyl]-bis(4-fluorophenyl)phosphane?
[2-[6-bis(4-fluorophenyl)phosphanyl-3-chloro-2-methoxyphenyl]-4-chloro-3-methoxyphenyl]-bis(4-fluorophenyl)phosphane has a molecular weight of 723.47 g/mol, XLogP of 8.75, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-bis(4-fluorophenyl)phosphanyl-3-chloro-2-methoxyphenyl]-4-chloro-3-methoxyphenyl]-bis(4-fluorophenyl)phosphane is sourced from PubChem (CID 12010703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).