(4-diphenylphosphoryl-3-phenylsulfanylpenta-2,4-dien-2-yl)benzene

C29H25OPS — CID 138984122

IUPAC(4-diphenylphosphoryl-3-phenylsulfanylpenta-2,4-dien-2-yl)benzene
SMILESC=C(C(Sc1ccccc1)=C(C)c1ccccc1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H25OPS/c1-23(25-15-7-3-8-16-25)29(32-28-21-13-6-14-22-28)24(2)31(30,26-17-9-4-10-18-26)27-19-11-5-12-20-27/h3-22H,2H2,1H3
InChIKeyRJAOXUBOLUZVIP-UHFFFAOYSA-N
MW452.56 g/mol
LogP7.74
Rot. Bonds7

About (4-diphenylphosphoryl-3-phenylsulfanylpenta-2,4-dien-2-yl)benzene

(4-diphenylphosphoryl-3-phenylsulfanylpenta-2,4-dien-2-yl)benzene (PubChem CID 138984122) has the molecular formula C29H25OPS and a molecular weight of 452.56 g/mol. Its IUPAC name is (4-diphenylphosphoryl-3-phenylsulfanylpenta-2,4-dien-2-yl)benzene.

Molecular Properties

Compound Name(4-diphenylphosphoryl-3-phenylsulfanylpenta-2,4-dien-2-yl)benzene
PubChem CID138984122
Molecular FormulaC29H25OPS
Molecular Weight452.56 g/mol
Exact Mass452.14
IUPAC Name(4-diphenylphosphoryl-3-phenylsulfanylpenta-2,4-dien-2-yl)benzene
SMILESC=C(C(Sc1ccccc1)=C(C)c1ccccc1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H25OPS/c1-23(25-15-7-3-8-16-25)29(32-28-21-13-6-14-22-28)24(2)31(30,26-17-9-4-10-18-26)27-19-11-5-12-20-27/h3-22H,2H2,1H3
InChIKeyRJAOXUBOLUZVIP-UHFFFAOYSA-N
XLogP7.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4-diphenylphosphoryl-3-phenylsulfanylpenta-2,4-dien-2-yl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3-cyclohexylidene-3-phenylsulfanylprop-1-en-2-yl)-phenylphosphoryl]benzene
CID 138984119
(Z)-4-hydroxy-4-phenyl-3-phenylsulfanylbut-3-en-2-one
CID 2267014
1-phenylethenylsulfanylbenzene
CID 3594215
S-phenyl 2-methylidene-3-phenylbut-3-enethioate
CID 10801726
3-phenylbuta-1,3-dien-2-ylbenzene;[(Z)-3-phenylbut-2-en-2-yl]benzene
CID 143250660
methyl(phenyl)phosphinic acid;zinc
CID 66618039
[(E)-2-chloro-1-phenylethenyl]sulfanylbenzene
CID 91738284
S-phenyl (E)-3-methyl-2-methylidenepent-3-enethioate
CID 10727561
prop-1-en-2-ylbenzene;silane
CID 174724970
1,2,2-tris(phenylsulfanyl)ethenylsulfanylbenzene
CID 2755609
1-dimethylphosphorylethenylbenzene
CID 89402997
bis(diphenylphosphoryl)methylidene-triphenyl-λ5-phosphane
CID 4028958

Frequently Asked Questions

What is the IUPAC name of (4-diphenylphosphoryl-3-phenylsulfanylpenta-2,4-dien-2-yl)benzene?
The IUPAC name of (4-diphenylphosphoryl-3-phenylsulfanylpenta-2,4-dien-2-yl)benzene (CID 138984122) is (4-diphenylphosphoryl-3-phenylsulfanylpenta-2,4-dien-2-yl)benzene.
What is the SMILES notation for (4-diphenylphosphoryl-3-phenylsulfanylpenta-2,4-dien-2-yl)benzene?
The canonical SMILES for (4-diphenylphosphoryl-3-phenylsulfanylpenta-2,4-dien-2-yl)benzene is C=C(C(Sc1ccccc1)=C(C)c1ccccc1)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (4-diphenylphosphoryl-3-phenylsulfanylpenta-2,4-dien-2-yl)benzene?
The InChIKey is RJAOXUBOLUZVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25OPS/c1-23(25-15-7-3-8-16-25)29(32-28-21-13-6-14-22-28)24(2)31(30,26-17-9-4-10-18-26)27-19-11-5-12-20-27/h3-22H,2H2,1H3.
What are the key properties of (4-diphenylphosphoryl-3-phenylsulfanylpenta-2,4-dien-2-yl)benzene?
(4-diphenylphosphoryl-3-phenylsulfanylpenta-2,4-dien-2-yl)benzene has a molecular weight of 452.56 g/mol, XLogP of 7.74, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-diphenylphosphoryl-3-phenylsulfanylpenta-2,4-dien-2-yl)benzene is sourced from PubChem (CID 138984122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).