About [4-bromo-2-[(4-methoxyphenyl)methyl]phenyl]-[2-[4-bromo-2-[(4-methoxyphenyl)methyl]phenyl]phosphanylethyl]phosphane
[4-bromo-2-[(4-methoxyphenyl)methyl]phenyl]-[2-[4-bromo-2-[(4-methoxyphenyl)methyl]phenyl]phosphanylethyl]phosphane (PubChem CID 57210823) has the molecular formula C30H30Br2O2P2
and a molecular weight of 644.32 g/mol. Its IUPAC name is [4-bromo-2-[(4-methoxyphenyl)methyl]phenyl]-[2-[4-bromo-2-[(4-methoxyphenyl)methyl]phenyl]phosphanylethyl]phosphane.
Molecular Properties
| Compound Name | [4-bromo-2-[(4-methoxyphenyl)methyl]phenyl]-[2-[4-bromo-2-[(4-methoxyphenyl)methyl]phenyl]phosphanylethyl]phosphane |
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| PubChem CID | 57210823 |
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| Molecular Formula | C30H30Br2O2P2 |
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| Molecular Weight | 644.32 g/mol |
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| Exact Mass | 642.01 |
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| IUPAC Name | [4-bromo-2-[(4-methoxyphenyl)methyl]phenyl]-[2-[4-bromo-2-[(4-methoxyphenyl)methyl]phenyl]phosphanylethyl]phosphane |
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| SMILES | COc1ccc(Cc2cc(Br)ccc2PCCPc2ccc(Br)cc2Cc2ccc(OC)cc2)cc1 |
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| InChI | InChI=1S/C30H30Br2O2P2/c1-33-27-9-3-21(4-10-27)17-23-19-25(31)7-13-29(23)35-15-16-36-30-14-8-26(32)20-24(30)18-22-5-11-28(34-2)12-6-22/h3-14,19-20,35-36H,15-18H2,1-2H3 |
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| InChIKey | FSUQIMZICOMYHX-UHFFFAOYSA-N |
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| XLogP | 7.72 |
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| TPSA | 18.46 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 644.32 |
| LogP ≤ 5 | 7.72 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-bromo-2-[(4-methoxyphenyl)methyl]phenyl]-[2-[4-bromo-2-[(4-methoxyphenyl)methyl]phenyl]phosphanylethyl]phosphane?
The IUPAC name of [4-bromo-2-[(4-methoxyphenyl)methyl]phenyl]-[2-[4-bromo-2-[(4-methoxyphenyl)methyl]phenyl]phosphanylethyl]phosphane (CID 57210823) is [4-bromo-2-[(4-methoxyphenyl)methyl]phenyl]-[2-[4-bromo-2-[(4-methoxyphenyl)methyl]phenyl]phosphanylethyl]phosphane.
What is the SMILES notation for [4-bromo-2-[(4-methoxyphenyl)methyl]phenyl]-[2-[4-bromo-2-[(4-methoxyphenyl)methyl]phenyl]phosphanylethyl]phosphane?
The canonical SMILES for [4-bromo-2-[(4-methoxyphenyl)methyl]phenyl]-[2-[4-bromo-2-[(4-methoxyphenyl)methyl]phenyl]phosphanylethyl]phosphane is COc1ccc(Cc2cc(Br)ccc2PCCPc2ccc(Br)cc2Cc2ccc(OC)cc2)cc1.
What is the InChIKey of [4-bromo-2-[(4-methoxyphenyl)methyl]phenyl]-[2-[4-bromo-2-[(4-methoxyphenyl)methyl]phenyl]phosphanylethyl]phosphane?
The InChIKey is FSUQIMZICOMYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Br2O2P2/c1-33-27-9-3-21(4-10-27)17-23-19-25(31)7-13-29(23)35-15-16-36-30-14-8-26(32)20-24(30)18-22-5-11-28(34-2)12-6-22/h3-14,19-20,35-36H,15-18H2,1-2H3.
What are the key properties of [4-bromo-2-[(4-methoxyphenyl)methyl]phenyl]-[2-[4-bromo-2-[(4-methoxyphenyl)methyl]phenyl]phosphanylethyl]phosphane?
[4-bromo-2-[(4-methoxyphenyl)methyl]phenyl]-[2-[4-bromo-2-[(4-methoxyphenyl)methyl]phenyl]phosphanylethyl]phosphane has a molecular weight of 644.32 g/mol, XLogP of 7.72, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(4-methoxyphenyl)methyl]phenyl]-[2-[4-bromo-2-[(4-methoxyphenyl)methyl]phenyl]phosphanylethyl]phosphane is sourced from PubChem (CID 57210823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).