3-(3-dimethylphosphanylphenyl)-N-(1-phenylethylidene)-N'-[(E)-prop-1-enyl]benzenecarboximidamide

C26H27N2P — CID 129174487

IUPAC3-(3-dimethylphosphanylphenyl)-N-(1-phenylethylidene)-N'-[(E)-prop-1-enyl]benzenecarboximidamide
SMILESC/C=C/N=C(\N=C(/C)c1ccccc1)c1cccc(-c2cccc(P(C)C)c2)c1
InChIInChI=1S/C26H27N2P/c1-5-17-27-26(28-20(2)21-11-7-6-8-12-21)24-15-9-13-22(18-24)23-14-10-16-25(19-23)29(3)4/h5-19H,1-4H3/b17-5+,27-26-,28-20+
InChIKeyZKWJUPBTCYLFAO-LLWMVJCNSA-N
MW398.49 g/mol
LogP6.51
Rot. Bonds5

About 3-(3-dimethylphosphanylphenyl)-N-(1-phenylethylidene)-N'-[(E)-prop-1-enyl]benzenecarboximidamide

3-(3-dimethylphosphanylphenyl)-N-(1-phenylethylidene)-N'-[(E)-prop-1-enyl]benzenecarboximidamide (PubChem CID 129174487) has the molecular formula C26H27N2P and a molecular weight of 398.49 g/mol. Its IUPAC name is 3-(3-dimethylphosphanylphenyl)-N-(1-phenylethylidene)-N'-[(E)-prop-1-enyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-(3-dimethylphosphanylphenyl)-N-(1-phenylethylidene)-N'-[(E)-prop-1-enyl]benzenecarboximidamide
PubChem CID129174487
Molecular FormulaC26H27N2P
Molecular Weight398.49 g/mol
Exact Mass398.19
IUPAC Name3-(3-dimethylphosphanylphenyl)-N-(1-phenylethylidene)-N'-[(E)-prop-1-enyl]benzenecarboximidamide
SMILESC/C=C/N=C(\N=C(/C)c1ccccc1)c1cccc(-c2cccc(P(C)C)c2)c1
InChIInChI=1S/C26H27N2P/c1-5-17-27-26(28-20(2)21-11-7-6-8-12-21)24-15-9-13-22(18-24)23-14-10-16-25(19-23)29(3)4/h5-19H,1-4H3/b17-5+,27-26-,28-20+
InChIKeyZKWJUPBTCYLFAO-LLWMVJCNSA-N
XLogP6.51
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.49
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-dimethylphosphanylphenyl)-N-(1-phenylethylidene)-N'-[(E)-prop-1-enyl]benzenecarboximidamide?
The IUPAC name of 3-(3-dimethylphosphanylphenyl)-N-(1-phenylethylidene)-N'-[(E)-prop-1-enyl]benzenecarboximidamide (CID 129174487) is 3-(3-dimethylphosphanylphenyl)-N-(1-phenylethylidene)-N'-[(E)-prop-1-enyl]benzenecarboximidamide.
What is the SMILES notation for 3-(3-dimethylphosphanylphenyl)-N-(1-phenylethylidene)-N'-[(E)-prop-1-enyl]benzenecarboximidamide?
The canonical SMILES for 3-(3-dimethylphosphanylphenyl)-N-(1-phenylethylidene)-N'-[(E)-prop-1-enyl]benzenecarboximidamide is C/C=C/N=C(\N=C(/C)c1ccccc1)c1cccc(-c2cccc(P(C)C)c2)c1.
What is the InChIKey of 3-(3-dimethylphosphanylphenyl)-N-(1-phenylethylidene)-N'-[(E)-prop-1-enyl]benzenecarboximidamide?
The InChIKey is ZKWJUPBTCYLFAO-LLWMVJCNSA-N. The full InChI is InChI=1S/C26H27N2P/c1-5-17-27-26(28-20(2)21-11-7-6-8-12-21)24-15-9-13-22(18-24)23-14-10-16-25(19-23)29(3)4/h5-19H,1-4H3/b17-5+,27-26-,28-20+.
What are the key properties of 3-(3-dimethylphosphanylphenyl)-N-(1-phenylethylidene)-N'-[(E)-prop-1-enyl]benzenecarboximidamide?
3-(3-dimethylphosphanylphenyl)-N-(1-phenylethylidene)-N'-[(E)-prop-1-enyl]benzenecarboximidamide has a molecular weight of 398.49 g/mol, XLogP of 6.51, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-dimethylphosphanylphenyl)-N-(1-phenylethylidene)-N'-[(E)-prop-1-enyl]benzenecarboximidamide is sourced from PubChem (CID 129174487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).