1-N,2-N-bis(2-diphenylphosphanylethyl)benzene-1,2-dicarboxamide

C36H34N2O2P2 — CID 102502689

IUPAC1-N,2-N-bis(2-diphenylphosphanylethyl)benzene-1,2-dicarboxamide
SMILESO=C(NCCP(c1ccccc1)c1ccccc1)c1ccccc1C(=O)NCCP(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H34N2O2P2/c39-35(37-25-27-41(29-15-5-1-6-16-29)30-17-7-2-8-18-30)33-23-13-14-24-34(33)36(40)38-26-28-42(31-19-9-3-10-20-31)32-21-11-4-12-22-32/h1-24H,25-28H2,(H,37,39)(H,38,40)
InChIKeyYHLKFNPIKGRSOO-UHFFFAOYSA-N
MW588.63 g/mol
LogP5.41
Rot. Bonds12

About 1-N,2-N-bis(2-diphenylphosphanylethyl)benzene-1,2-dicarboxamide

1-N,2-N-bis(2-diphenylphosphanylethyl)benzene-1,2-dicarboxamide (PubChem CID 102502689) has the molecular formula C36H34N2O2P2 and a molecular weight of 588.63 g/mol. Its IUPAC name is 1-N,2-N-bis(2-diphenylphosphanylethyl)benzene-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N,2-N-bis(2-diphenylphosphanylethyl)benzene-1,2-dicarboxamide
PubChem CID102502689
Molecular FormulaC36H34N2O2P2
Molecular Weight588.63 g/mol
Exact Mass588.21
IUPAC Name1-N,2-N-bis(2-diphenylphosphanylethyl)benzene-1,2-dicarboxamide
SMILESO=C(NCCP(c1ccccc1)c1ccccc1)c1ccccc1C(=O)NCCP(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H34N2O2P2/c39-35(37-25-27-41(29-15-5-1-6-16-29)30-17-7-2-8-18-30)33-23-13-14-24-34(33)36(40)38-26-28-42(31-19-9-3-10-20-31)32-21-11-4-12-22-32/h1-24H,25-28H2,(H,37,39)(H,38,40)
InChIKeyYHLKFNPIKGRSOO-UHFFFAOYSA-N
XLogP5.41
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.63
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-N,2-N-bis(2-diphenylphosphanylethyl)benzene-1,2-dicarboxamide?
The IUPAC name of 1-N,2-N-bis(2-diphenylphosphanylethyl)benzene-1,2-dicarboxamide (CID 102502689) is 1-N,2-N-bis(2-diphenylphosphanylethyl)benzene-1,2-dicarboxamide.
What is the SMILES notation for 1-N,2-N-bis(2-diphenylphosphanylethyl)benzene-1,2-dicarboxamide?
The canonical SMILES for 1-N,2-N-bis(2-diphenylphosphanylethyl)benzene-1,2-dicarboxamide is O=C(NCCP(c1ccccc1)c1ccccc1)c1ccccc1C(=O)NCCP(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-N,2-N-bis(2-diphenylphosphanylethyl)benzene-1,2-dicarboxamide?
The InChIKey is YHLKFNPIKGRSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N2O2P2/c39-35(37-25-27-41(29-15-5-1-6-16-29)30-17-7-2-8-18-30)33-23-13-14-24-34(33)36(40)38-26-28-42(31-19-9-3-10-20-31)32-21-11-4-12-22-32/h1-24H,25-28H2,(H,37,39)(H,38,40).
What are the key properties of 1-N,2-N-bis(2-diphenylphosphanylethyl)benzene-1,2-dicarboxamide?
1-N,2-N-bis(2-diphenylphosphanylethyl)benzene-1,2-dicarboxamide has a molecular weight of 588.63 g/mol, XLogP of 5.41, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis(2-diphenylphosphanylethyl)benzene-1,2-dicarboxamide is sourced from PubChem (CID 102502689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).