phenyl-(2,2,5-triphenyl-9-thia-2λ5-phosphabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-3-yl)methanone

C32H23OPS — CID 51033139

IUPACphenyl-(2,2,5-triphenyl-9-thia-2λ5-phosphabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-3-yl)methanone
SMILESO=C(C1=P(c2ccccc2)(c2ccccc2)c2sccc2C(c2ccccc2)=C1)c1ccccc1
InChIInChI=1S/C32H23OPS/c33-31(25-15-7-2-8-16-25)30-23-29(24-13-5-1-6-14-24)28-21-22-35-32(28)34(30,26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-23H
InChIKeyUAJCTUVRYPVOTQ-UHFFFAOYSA-N
MW486.58 g/mol
LogP6.54
Rot. Bonds5

About phenyl-(2,2,5-triphenyl-9-thia-2λ5-phosphabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-3-yl)methanone

phenyl-(2,2,5-triphenyl-9-thia-2λ5-phosphabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-3-yl)methanone (PubChem CID 51033139) has the molecular formula C32H23OPS and a molecular weight of 486.58 g/mol. Its IUPAC name is phenyl-(2,2,5-triphenyl-9-thia-2λ5-phosphabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-3-yl)methanone.

Molecular Properties

Compound Namephenyl-(2,2,5-triphenyl-9-thia-2λ5-phosphabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-3-yl)methanone
PubChem CID51033139
Molecular FormulaC32H23OPS
Molecular Weight486.58 g/mol
Exact Mass486.12
IUPAC Namephenyl-(2,2,5-triphenyl-9-thia-2λ5-phosphabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-3-yl)methanone
SMILESO=C(C1=P(c2ccccc2)(c2ccccc2)c2sccc2C(c2ccccc2)=C1)c1ccccc1
InChIInChI=1S/C32H23OPS/c33-31(25-15-7-2-8-16-25)30-23-29(24-13-5-1-6-14-24)28-21-22-35-32(28)34(30,26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-23H
InChIKeyUAJCTUVRYPVOTQ-UHFFFAOYSA-N
XLogP6.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.58
LogP ≤ 56.54
H-Bond Donors ≤ 50
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 phenyl-(2,2,5-triphenyl-9-thia-2λ5-phosphabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-3-yl)methanone?
The IUPAC name of phenyl-(2,2,5-triphenyl-9-thia-2λ5-phosphabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-3-yl)methanone (CID 51033139) is phenyl-(2,2,5-triphenyl-9-thia-2λ5-phosphabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-3-yl)methanone.
What is the SMILES notation for phenyl-(2,2,5-triphenyl-9-thia-2λ5-phosphabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-3-yl)methanone?
The canonical SMILES for phenyl-(2,2,5-triphenyl-9-thia-2λ5-phosphabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-3-yl)methanone is O=C(C1=P(c2ccccc2)(c2ccccc2)c2sccc2C(c2ccccc2)=C1)c1ccccc1.
What is the InChIKey of phenyl-(2,2,5-triphenyl-9-thia-2λ5-phosphabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-3-yl)methanone?
The InChIKey is UAJCTUVRYPVOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23OPS/c33-31(25-15-7-2-8-16-25)30-23-29(24-13-5-1-6-14-24)28-21-22-35-32(28)34(30,26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-23H.
What are the key properties of phenyl-(2,2,5-triphenyl-9-thia-2λ5-phosphabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-3-yl)methanone?
phenyl-(2,2,5-triphenyl-9-thia-2λ5-phosphabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-3-yl)methanone has a molecular weight of 486.58 g/mol, XLogP of 6.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-(2,2,5-triphenyl-9-thia-2λ5-phosphabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-3-yl)methanone is sourced from PubChem (CID 51033139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).