4-[2-[2-(3-diphenylphosphoryl-3-phenylpropa-1,2-dienyl)phenyl]ethynyl]-N,N-dimethylaniline

C37H30NOP — CID 101094267

IUPAC4-[2-[2-(3-diphenylphosphoryl-3-phenylpropa-1,2-dienyl)phenyl]ethynyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C#Cc2ccccc2C=C=C(c2ccccc2)P(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C37H30NOP/c1-38(2)34-27-23-30(24-28-34)22-25-31-14-12-13-15-32(31)26-29-37(33-16-6-3-7-17-33)40(39,35-18-8-4-9-19-35)36-20-10-5-11-21-36/h3-21,23-24,26-28H,1-2H3
InChIKeyLBEUPJJHFRARIT-UHFFFAOYSA-N
MW535.63 g/mol
LogP7.82
Rot. Bonds6

About 4-[2-[2-(3-diphenylphosphoryl-3-phenylpropa-1,2-dienyl)phenyl]ethynyl]-N,N-dimethylaniline

4-[2-[2-(3-diphenylphosphoryl-3-phenylpropa-1,2-dienyl)phenyl]ethynyl]-N,N-dimethylaniline (PubChem CID 101094267) has the molecular formula C37H30NOP and a molecular weight of 535.63 g/mol. Its IUPAC name is 4-[2-[2-(3-diphenylphosphoryl-3-phenylpropa-1,2-dienyl)phenyl]ethynyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-[2-(3-diphenylphosphoryl-3-phenylpropa-1,2-dienyl)phenyl]ethynyl]-N,N-dimethylaniline
PubChem CID101094267
Molecular FormulaC37H30NOP
Molecular Weight535.63 g/mol
Exact Mass535.21
IUPAC Name4-[2-[2-(3-diphenylphosphoryl-3-phenylpropa-1,2-dienyl)phenyl]ethynyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C#Cc2ccccc2C=C=C(c2ccccc2)P(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C37H30NOP/c1-38(2)34-27-23-30(24-28-34)22-25-31-14-12-13-15-32(31)26-29-37(33-16-6-3-7-17-33)40(39,35-18-8-4-9-19-35)36-20-10-5-11-21-36/h3-21,23-24,26-28H,1-2H3
InChIKeyLBEUPJJHFRARIT-UHFFFAOYSA-N
XLogP7.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.63
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(3-diphenylphosphoryl-3-phenylpropa-1,2-dienyl)phenyl]ethynyl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-[2-(3-diphenylphosphoryl-3-phenylpropa-1,2-dienyl)phenyl]ethynyl]-N,N-dimethylaniline (CID 101094267) is 4-[2-[2-(3-diphenylphosphoryl-3-phenylpropa-1,2-dienyl)phenyl]ethynyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-[2-(3-diphenylphosphoryl-3-phenylpropa-1,2-dienyl)phenyl]ethynyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-[2-(3-diphenylphosphoryl-3-phenylpropa-1,2-dienyl)phenyl]ethynyl]-N,N-dimethylaniline is CN(C)c1ccc(C#Cc2ccccc2C=C=C(c2ccccc2)P(=O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-[2-[2-(3-diphenylphosphoryl-3-phenylpropa-1,2-dienyl)phenyl]ethynyl]-N,N-dimethylaniline?
The InChIKey is LBEUPJJHFRARIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30NOP/c1-38(2)34-27-23-30(24-28-34)22-25-31-14-12-13-15-32(31)26-29-37(33-16-6-3-7-17-33)40(39,35-18-8-4-9-19-35)36-20-10-5-11-21-36/h3-21,23-24,26-28H,1-2H3.
What are the key properties of 4-[2-[2-(3-diphenylphosphoryl-3-phenylpropa-1,2-dienyl)phenyl]ethynyl]-N,N-dimethylaniline?
4-[2-[2-(3-diphenylphosphoryl-3-phenylpropa-1,2-dienyl)phenyl]ethynyl]-N,N-dimethylaniline has a molecular weight of 535.63 g/mol, XLogP of 7.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(3-diphenylphosphoryl-3-phenylpropa-1,2-dienyl)phenyl]ethynyl]-N,N-dimethylaniline is sourced from PubChem (CID 101094267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).