About [1-[2-[bis(3,5-dimethylphenyl)phosphanylmethyl]naphthalen-1-yl]naphthalen-2-yl]methyl-bis(3,5-dimethylphenyl)phosphane
[1-[2-[bis(3,5-dimethylphenyl)phosphanylmethyl]naphthalen-1-yl]naphthalen-2-yl]methyl-bis(3,5-dimethylphenyl)phosphane (PubChem CID 20820573) has the molecular formula C54H52P2
and a molecular weight of 762.96 g/mol. Its IUPAC name is [1-[2-[bis(3,5-dimethylphenyl)phosphanylmethyl]naphthalen-1-yl]naphthalen-2-yl]methyl-bis(3,5-dimethylphenyl)phosphane.
Molecular Properties
| Compound Name | [1-[2-[bis(3,5-dimethylphenyl)phosphanylmethyl]naphthalen-1-yl]naphthalen-2-yl]methyl-bis(3,5-dimethylphenyl)phosphane |
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| PubChem CID | 20820573 |
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| Molecular Formula | C54H52P2 |
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| Molecular Weight | 762.96 g/mol |
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| Exact Mass | 762.35 |
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| IUPAC Name | [1-[2-[bis(3,5-dimethylphenyl)phosphanylmethyl]naphthalen-1-yl]naphthalen-2-yl]methyl-bis(3,5-dimethylphenyl)phosphane |
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| SMILES | Cc1cc(C)cc(P(Cc2ccc3ccccc3c2-c2c(CP(c3cc(C)cc(C)c3)c3cc(C)cc(C)c3)ccc3ccccc23)c2cc(C)cc(C)c2)c1 |
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| InChI | InChI=1S/C54H52P2/c1-35-21-36(2)26-47(25-35)55(48-27-37(3)22-38(4)28-48)33-45-19-17-43-13-9-11-15-51(43)53(45)54-46(20-18-44-14-10-12-16-52(44)54)34-56(49-29-39(5)23-40(6)30-49)50-31-41(7)24-42(8)32-50/h9-32H,33-34H2,1-8H3 |
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| InChIKey | HJYOBHFWPYXKJA-UHFFFAOYSA-N |
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| XLogP | 13.39 |
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| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 56 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 762.96 |
| LogP ≤ 5 | 13.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-[2-[bis(3,5-dimethylphenyl)phosphanylmethyl]naphthalen-1-yl]naphthalen-2-yl]methyl-bis(3,5-dimethylphenyl)phosphane?
The IUPAC name of [1-[2-[bis(3,5-dimethylphenyl)phosphanylmethyl]naphthalen-1-yl]naphthalen-2-yl]methyl-bis(3,5-dimethylphenyl)phosphane (CID 20820573) is [1-[2-[bis(3,5-dimethylphenyl)phosphanylmethyl]naphthalen-1-yl]naphthalen-2-yl]methyl-bis(3,5-dimethylphenyl)phosphane.
What is the SMILES notation for [1-[2-[bis(3,5-dimethylphenyl)phosphanylmethyl]naphthalen-1-yl]naphthalen-2-yl]methyl-bis(3,5-dimethylphenyl)phosphane?
The canonical SMILES for [1-[2-[bis(3,5-dimethylphenyl)phosphanylmethyl]naphthalen-1-yl]naphthalen-2-yl]methyl-bis(3,5-dimethylphenyl)phosphane is Cc1cc(C)cc(P(Cc2ccc3ccccc3c2-c2c(CP(c3cc(C)cc(C)c3)c3cc(C)cc(C)c3)ccc3ccccc23)c2cc(C)cc(C)c2)c1.
What is the InChIKey of [1-[2-[bis(3,5-dimethylphenyl)phosphanylmethyl]naphthalen-1-yl]naphthalen-2-yl]methyl-bis(3,5-dimethylphenyl)phosphane?
The InChIKey is HJYOBHFWPYXKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H52P2/c1-35-21-36(2)26-47(25-35)55(48-27-37(3)22-38(4)28-48)33-45-19-17-43-13-9-11-15-51(43)53(45)54-46(20-18-44-14-10-12-16-52(44)54)34-56(49-29-39(5)23-40(6)30-49)50-31-41(7)24-42(8)32-50/h9-32H,33-34H2,1-8H3.
What are the key properties of [1-[2-[bis(3,5-dimethylphenyl)phosphanylmethyl]naphthalen-1-yl]naphthalen-2-yl]methyl-bis(3,5-dimethylphenyl)phosphane?
[1-[2-[bis(3,5-dimethylphenyl)phosphanylmethyl]naphthalen-1-yl]naphthalen-2-yl]methyl-bis(3,5-dimethylphenyl)phosphane has a molecular weight of 762.96 g/mol, XLogP of 13.39, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[bis(3,5-dimethylphenyl)phosphanylmethyl]naphthalen-1-yl]naphthalen-2-yl]methyl-bis(3,5-dimethylphenyl)phosphane is sourced from PubChem (CID 20820573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).