3,4-bis(diphenylphosphanyl)-1-methylpyrrole-2,5-dione

C29H23NO2P2 — CID 13323273

IUPAC3,4-bis(diphenylphosphanyl)-1-methylpyrrole-2,5-dione
SMILESCN1C(=O)C(P(c2ccccc2)c2ccccc2)=C(P(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C29H23NO2P2/c1-30-28(31)26(33(22-14-6-2-7-15-22)23-16-8-3-9-17-23)27(29(30)32)34(24-18-10-4-11-19-24)25-20-12-5-13-21-25/h2-21H,1H3
InChIKeyGAVUSWGKWGSLCR-UHFFFAOYSA-N
MW479.46 g/mol
LogP4.46
Rot. Bonds6

About 3,4-bis(diphenylphosphanyl)-1-methylpyrrole-2,5-dione

3,4-bis(diphenylphosphanyl)-1-methylpyrrole-2,5-dione (PubChem CID 13323273) has the molecular formula C29H23NO2P2 and a molecular weight of 479.46 g/mol. Its IUPAC name is 3,4-bis(diphenylphosphanyl)-1-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name3,4-bis(diphenylphosphanyl)-1-methylpyrrole-2,5-dione
PubChem CID13323273
Molecular FormulaC29H23NO2P2
Molecular Weight479.46 g/mol
Exact Mass479.12
IUPAC Name3,4-bis(diphenylphosphanyl)-1-methylpyrrole-2,5-dione
SMILESCN1C(=O)C(P(c2ccccc2)c2ccccc2)=C(P(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C29H23NO2P2/c1-30-28(31)26(33(22-14-6-2-7-15-22)23-16-8-3-9-17-23)27(29(30)32)34(24-18-10-4-11-19-24)25-20-12-5-13-21-25/h2-21H,1H3
InChIKeyGAVUSWGKWGSLCR-UHFFFAOYSA-N
XLogP4.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(diphenylphosphanyl)-1-methylpyrrole-2,5-dione?
The IUPAC name of 3,4-bis(diphenylphosphanyl)-1-methylpyrrole-2,5-dione (CID 13323273) is 3,4-bis(diphenylphosphanyl)-1-methylpyrrole-2,5-dione.
What is the SMILES notation for 3,4-bis(diphenylphosphanyl)-1-methylpyrrole-2,5-dione?
The canonical SMILES for 3,4-bis(diphenylphosphanyl)-1-methylpyrrole-2,5-dione is CN1C(=O)C(P(c2ccccc2)c2ccccc2)=C(P(c2ccccc2)c2ccccc2)C1=O.
What is the InChIKey of 3,4-bis(diphenylphosphanyl)-1-methylpyrrole-2,5-dione?
The InChIKey is GAVUSWGKWGSLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NO2P2/c1-30-28(31)26(33(22-14-6-2-7-15-22)23-16-8-3-9-17-23)27(29(30)32)34(24-18-10-4-11-19-24)25-20-12-5-13-21-25/h2-21H,1H3.
What are the key properties of 3,4-bis(diphenylphosphanyl)-1-methylpyrrole-2,5-dione?
3,4-bis(diphenylphosphanyl)-1-methylpyrrole-2,5-dione has a molecular weight of 479.46 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(diphenylphosphanyl)-1-methylpyrrole-2,5-dione is sourced from PubChem (CID 13323273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).