About [8-bis(2-formylphenoxy)phosphanyloxy-9,10-dioxoanthracen-1-yl] (2-formylphenyl) (2-methoxyphenyl) phosphite
[8-bis(2-formylphenoxy)phosphanyloxy-9,10-dioxoanthracen-1-yl] (2-formylphenyl) (2-methoxyphenyl) phosphite (PubChem CID 58931597) has the molecular formula C42H28O12P2
and a molecular weight of 786.62 g/mol. Its IUPAC name is [8-bis(2-formylphenoxy)phosphanyloxy-9,10-dioxoanthracen-1-yl] (2-formylphenyl) (2-methoxyphenyl) phosphite.
Molecular Properties
| Compound Name | [8-bis(2-formylphenoxy)phosphanyloxy-9,10-dioxoanthracen-1-yl] (2-formylphenyl) (2-methoxyphenyl) phosphite |
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| PubChem CID | 58931597 |
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| Molecular Formula | C42H28O12P2 |
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| Molecular Weight | 786.62 g/mol |
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| Exact Mass | 786.11 |
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| IUPAC Name | [8-bis(2-formylphenoxy)phosphanyloxy-9,10-dioxoanthracen-1-yl] (2-formylphenyl) (2-methoxyphenyl) phosphite |
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| SMILES | COc1ccccc1OP(Oc1ccccc1C=O)Oc1cccc2c1C(=O)c1c(OP(Oc3ccccc3C=O)Oc3ccccc3C=O)cccc1C2=O |
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| InChI | InChI=1S/C42H28O12P2/c1-48-35-20-8-9-21-36(35)52-56(51-34-19-7-4-14-29(34)26-45)54-38-23-11-16-31-40(38)42(47)39-30(41(31)46)15-10-22-37(39)53-55(49-32-17-5-2-12-27(32)24-43)50-33-18-6-3-13-28(33)25-44/h2-26H,1H3 |
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| InChIKey | CRWZVNGWZJHAHJ-UHFFFAOYSA-N |
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| XLogP | 9.44 |
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| TPSA | 149.96 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 56 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 786.62 |
| LogP ≤ 5 | 9.44 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [8-bis(2-formylphenoxy)phosphanyloxy-9,10-dioxoanthracen-1-yl] (2-formylphenyl) (2-methoxyphenyl) phosphite?
The IUPAC name of [8-bis(2-formylphenoxy)phosphanyloxy-9,10-dioxoanthracen-1-yl] (2-formylphenyl) (2-methoxyphenyl) phosphite (CID 58931597) is [8-bis(2-formylphenoxy)phosphanyloxy-9,10-dioxoanthracen-1-yl] (2-formylphenyl) (2-methoxyphenyl) phosphite.
What is the SMILES notation for [8-bis(2-formylphenoxy)phosphanyloxy-9,10-dioxoanthracen-1-yl] (2-formylphenyl) (2-methoxyphenyl) phosphite?
The canonical SMILES for [8-bis(2-formylphenoxy)phosphanyloxy-9,10-dioxoanthracen-1-yl] (2-formylphenyl) (2-methoxyphenyl) phosphite is COc1ccccc1OP(Oc1ccccc1C=O)Oc1cccc2c1C(=O)c1c(OP(Oc3ccccc3C=O)Oc3ccccc3C=O)cccc1C2=O.
What is the InChIKey of [8-bis(2-formylphenoxy)phosphanyloxy-9,10-dioxoanthracen-1-yl] (2-formylphenyl) (2-methoxyphenyl) phosphite?
The InChIKey is CRWZVNGWZJHAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28O12P2/c1-48-35-20-8-9-21-36(35)52-56(51-34-19-7-4-14-29(34)26-45)54-38-23-11-16-31-40(38)42(47)39-30(41(31)46)15-10-22-37(39)53-55(49-32-17-5-2-12-27(32)24-43)50-33-18-6-3-13-28(33)25-44/h2-26H,1H3.
What are the key properties of [8-bis(2-formylphenoxy)phosphanyloxy-9,10-dioxoanthracen-1-yl] (2-formylphenyl) (2-methoxyphenyl) phosphite?
[8-bis(2-formylphenoxy)phosphanyloxy-9,10-dioxoanthracen-1-yl] (2-formylphenyl) (2-methoxyphenyl) phosphite has a molecular weight of 786.62 g/mol, XLogP of 9.44, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [8-bis(2-formylphenoxy)phosphanyloxy-9,10-dioxoanthracen-1-yl] (2-formylphenyl) (2-methoxyphenyl) phosphite is sourced from PubChem (CID 58931597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).