[6-[[[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-phenylphosphoryl]oxy-phenylphosphoryl]cyclohexa-2,4-dien-1-ylidene]methanone

C26H20O5P2 — CID 141151298

IUPAC[6-[[[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-phenylphosphoryl]oxy-phenylphosphoryl]cyclohexa-2,4-dien-1-ylidene]methanone
SMILESO=C=C1C=CC=CC1P(=O)(OP(=O)(c1ccccc1)C1C=CC=CC1=C=O)c1ccccc1
InChIInChI=1S/C26H20O5P2/c27-19-21-11-7-9-17-25(21)32(29,23-13-3-1-4-14-23)31-33(30,24-15-5-2-6-16-24)26-18-10-8-12-22(26)20-28/h1-18,25-26H
InChIKeyPUXIULQQUQGUSP-UHFFFAOYSA-N
MW474.39 g/mol
LogP4.72
Rot. Bonds6

About [6-[[[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-phenylphosphoryl]oxy-phenylphosphoryl]cyclohexa-2,4-dien-1-ylidene]methanone

[6-[[[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-phenylphosphoryl]oxy-phenylphosphoryl]cyclohexa-2,4-dien-1-ylidene]methanone (PubChem CID 141151298) has the molecular formula C26H20O5P2 and a molecular weight of 474.39 g/mol. Its IUPAC name is [6-[[[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-phenylphosphoryl]oxy-phenylphosphoryl]cyclohexa-2,4-dien-1-ylidene]methanone.

Molecular Properties

Compound Name[6-[[[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-phenylphosphoryl]oxy-phenylphosphoryl]cyclohexa-2,4-dien-1-ylidene]methanone
PubChem CID141151298
Molecular FormulaC26H20O5P2
Molecular Weight474.39 g/mol
Exact Mass474.08
IUPAC Name[6-[[[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-phenylphosphoryl]oxy-phenylphosphoryl]cyclohexa-2,4-dien-1-ylidene]methanone
SMILESO=C=C1C=CC=CC1P(=O)(OP(=O)(c1ccccc1)C1C=CC=CC1=C=O)c1ccccc1
InChIInChI=1S/C26H20O5P2/c27-19-21-11-7-9-17-25(21)32(29,23-13-3-1-4-14-23)31-33(30,24-15-5-2-6-16-24)26-18-10-8-12-22(26)20-28/h1-18,25-26H
InChIKeyPUXIULQQUQGUSP-UHFFFAOYSA-N
XLogP4.72
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.39
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[[[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-phenylphosphoryl]oxy-phenylphosphoryl]cyclohexa-2,4-dien-1-ylidene]methanone?
The IUPAC name of [6-[[[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-phenylphosphoryl]oxy-phenylphosphoryl]cyclohexa-2,4-dien-1-ylidene]methanone (CID 141151298) is [6-[[[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-phenylphosphoryl]oxy-phenylphosphoryl]cyclohexa-2,4-dien-1-ylidene]methanone.
What is the SMILES notation for [6-[[[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-phenylphosphoryl]oxy-phenylphosphoryl]cyclohexa-2,4-dien-1-ylidene]methanone?
The canonical SMILES for [6-[[[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-phenylphosphoryl]oxy-phenylphosphoryl]cyclohexa-2,4-dien-1-ylidene]methanone is O=C=C1C=CC=CC1P(=O)(OP(=O)(c1ccccc1)C1C=CC=CC1=C=O)c1ccccc1.
What is the InChIKey of [6-[[[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-phenylphosphoryl]oxy-phenylphosphoryl]cyclohexa-2,4-dien-1-ylidene]methanone?
The InChIKey is PUXIULQQUQGUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20O5P2/c27-19-21-11-7-9-17-25(21)32(29,23-13-3-1-4-14-23)31-33(30,24-15-5-2-6-16-24)26-18-10-8-12-22(26)20-28/h1-18,25-26H.
What are the key properties of [6-[[[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-phenylphosphoryl]oxy-phenylphosphoryl]cyclohexa-2,4-dien-1-ylidene]methanone?
[6-[[[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-phenylphosphoryl]oxy-phenylphosphoryl]cyclohexa-2,4-dien-1-ylidene]methanone has a molecular weight of 474.39 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]-phenylphosphoryl]oxy-phenylphosphoryl]cyclohexa-2,4-dien-1-ylidene]methanone is sourced from PubChem (CID 141151298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).