1-(3-diphenylphosphoryl-3-phenylpropa-1,2-dienyl)-2-[2-(4-fluorophenyl)ethynyl]benzene

C35H24FOP — CID 101094266

IUPAC1-(3-diphenylphosphoryl-3-phenylpropa-1,2-dienyl)-2-[2-(4-fluorophenyl)ethynyl]benzene
SMILESO=P(C(=C=Cc1ccccc1C#Cc1ccc(F)cc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H24FOP/c36-32-25-21-28(22-26-32)20-23-29-12-10-11-13-30(29)24-27-35(31-14-4-1-5-15-31)38(37,33-16-6-2-7-17-33)34-18-8-3-9-19-34/h1-19,21-22,24-26H
InChIKeyNMDKHYZAPDCLHX-UHFFFAOYSA-N
MW510.55 g/mol
LogP7.89
Rot. Bonds5

About 1-(3-diphenylphosphoryl-3-phenylpropa-1,2-dienyl)-2-[2-(4-fluorophenyl)ethynyl]benzene

1-(3-diphenylphosphoryl-3-phenylpropa-1,2-dienyl)-2-[2-(4-fluorophenyl)ethynyl]benzene (PubChem CID 101094266) has the molecular formula C35H24FOP and a molecular weight of 510.55 g/mol. Its IUPAC name is 1-(3-diphenylphosphoryl-3-phenylpropa-1,2-dienyl)-2-[2-(4-fluorophenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-(3-diphenylphosphoryl-3-phenylpropa-1,2-dienyl)-2-[2-(4-fluorophenyl)ethynyl]benzene
PubChem CID101094266
Molecular FormulaC35H24FOP
Molecular Weight510.55 g/mol
Exact Mass510.15
IUPAC Name1-(3-diphenylphosphoryl-3-phenylpropa-1,2-dienyl)-2-[2-(4-fluorophenyl)ethynyl]benzene
SMILESO=P(C(=C=Cc1ccccc1C#Cc1ccc(F)cc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H24FOP/c36-32-25-21-28(22-26-32)20-23-29-12-10-11-13-30(29)24-27-35(31-14-4-1-5-15-31)38(37,33-16-6-2-7-17-33)34-18-8-3-9-19-34/h1-19,21-22,24-26H
InChIKeyNMDKHYZAPDCLHX-UHFFFAOYSA-N
XLogP7.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.55
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-(3-diphenylphosphoryl-3-phenylpropa-1,2-dienyl)-2-[2-(4-fluorophenyl)ethynyl]benzene?
The IUPAC name of 1-(3-diphenylphosphoryl-3-phenylpropa-1,2-dienyl)-2-[2-(4-fluorophenyl)ethynyl]benzene (CID 101094266) is 1-(3-diphenylphosphoryl-3-phenylpropa-1,2-dienyl)-2-[2-(4-fluorophenyl)ethynyl]benzene.
What is the SMILES notation for 1-(3-diphenylphosphoryl-3-phenylpropa-1,2-dienyl)-2-[2-(4-fluorophenyl)ethynyl]benzene?
The canonical SMILES for 1-(3-diphenylphosphoryl-3-phenylpropa-1,2-dienyl)-2-[2-(4-fluorophenyl)ethynyl]benzene is O=P(C(=C=Cc1ccccc1C#Cc1ccc(F)cc1)c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(3-diphenylphosphoryl-3-phenylpropa-1,2-dienyl)-2-[2-(4-fluorophenyl)ethynyl]benzene?
The InChIKey is NMDKHYZAPDCLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24FOP/c36-32-25-21-28(22-26-32)20-23-29-12-10-11-13-30(29)24-27-35(31-14-4-1-5-15-31)38(37,33-16-6-2-7-17-33)34-18-8-3-9-19-34/h1-19,21-22,24-26H.
What are the key properties of 1-(3-diphenylphosphoryl-3-phenylpropa-1,2-dienyl)-2-[2-(4-fluorophenyl)ethynyl]benzene?
1-(3-diphenylphosphoryl-3-phenylpropa-1,2-dienyl)-2-[2-(4-fluorophenyl)ethynyl]benzene has a molecular weight of 510.55 g/mol, XLogP of 7.89, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-diphenylphosphoryl-3-phenylpropa-1,2-dienyl)-2-[2-(4-fluorophenyl)ethynyl]benzene is sourced from PubChem (CID 101094266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).