1,1-bis(ethylsulfanyl)-2,4,6-triphenyl-1λ5-phosphacyclohexa-1,3,5-triene

C27H27PS2 — CID 134912936

IUPAC1,1-bis(ethylsulfanyl)-2,4,6-triphenyl-1λ5-phosphacyclohexa-1,3,5-triene
SMILESCCSP1(SCC)=C(c2ccccc2)C=C(c2ccccc2)C=C1c1ccccc1
InChIInChI=1S/C27H27PS2/c1-3-29-28(30-4-2)26(23-16-10-6-11-17-23)20-25(22-14-8-5-9-15-22)21-27(28)24-18-12-7-13-19-24/h5-21H,3-4H2,1-2H3
InChIKeyGEBYJWTVLRWVES-UHFFFAOYSA-N
MW446.62 g/mol
LogP8.70
Rot. Bonds7

About 1,1-bis(ethylsulfanyl)-2,4,6-triphenyl-1λ5-phosphacyclohexa-1,3,5-triene

1,1-bis(ethylsulfanyl)-2,4,6-triphenyl-1λ5-phosphacyclohexa-1,3,5-triene (PubChem CID 134912936) has the molecular formula C27H27PS2 and a molecular weight of 446.62 g/mol. Its IUPAC name is 1,1-bis(ethylsulfanyl)-2,4,6-triphenyl-1λ5-phosphacyclohexa-1,3,5-triene.

Molecular Properties

Compound Name1,1-bis(ethylsulfanyl)-2,4,6-triphenyl-1λ5-phosphacyclohexa-1,3,5-triene
PubChem CID134912936
Molecular FormulaC27H27PS2
Molecular Weight446.62 g/mol
Exact Mass446.13
IUPAC Name1,1-bis(ethylsulfanyl)-2,4,6-triphenyl-1λ5-phosphacyclohexa-1,3,5-triene
SMILESCCSP1(SCC)=C(c2ccccc2)C=C(c2ccccc2)C=C1c1ccccc1
InChIInChI=1S/C27H27PS2/c1-3-29-28(30-4-2)26(23-16-10-6-11-17-23)20-25(22-14-8-5-9-15-22)21-27(28)24-18-12-7-13-19-24/h5-21H,3-4H2,1-2H3
InChIKeyGEBYJWTVLRWVES-UHFFFAOYSA-N
XLogP8.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.62
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1-methoxy-2,4,6-triphenyl-1λ5-phosphacyclohexa-1,3,5-trien-1-yl) propanoate
CID 134868693
1,1-diphenoxy-2,4,6-triphenyl-1λ5-phosphacyclohexa-1,3,5-triene
CID 134912946
2-ethylsulfanyl-1-iodo-4,6-diphenylthiopyran
CID 134911240
3-(4-bromophenyl)-4-ethylsulfanyl-1,5-diphenyl-1,2,4lambda5-diazaphosphinine 4-oxide
CID 4563171
azane;1,1'-biphenyl;butane
CID 155168826
1,1'-biphenyl;methanol;propane
CID 91033003
benzene;1,1'-biphenyl;ethane
CID 158550617
1,1'-biphenyl;chlorophosphane;nickel;propane
CID 173340359
1,1'-biphenyl;hexadecane
CID 173308514
benzene;tris(1,1'-biphenyl)
CID 162155747
ethyl-phenyl-(4-phenylphenyl)phosphane
CID 21301209
1,1'-biphenyl;ethane;hydrobromide
CID 90342014

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(ethylsulfanyl)-2,4,6-triphenyl-1λ5-phosphacyclohexa-1,3,5-triene?
The IUPAC name of 1,1-bis(ethylsulfanyl)-2,4,6-triphenyl-1λ5-phosphacyclohexa-1,3,5-triene (CID 134912936) is 1,1-bis(ethylsulfanyl)-2,4,6-triphenyl-1λ5-phosphacyclohexa-1,3,5-triene.
What is the SMILES notation for 1,1-bis(ethylsulfanyl)-2,4,6-triphenyl-1λ5-phosphacyclohexa-1,3,5-triene?
The canonical SMILES for 1,1-bis(ethylsulfanyl)-2,4,6-triphenyl-1λ5-phosphacyclohexa-1,3,5-triene is CCSP1(SCC)=C(c2ccccc2)C=C(c2ccccc2)C=C1c1ccccc1.
What is the InChIKey of 1,1-bis(ethylsulfanyl)-2,4,6-triphenyl-1λ5-phosphacyclohexa-1,3,5-triene?
The InChIKey is GEBYJWTVLRWVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27PS2/c1-3-29-28(30-4-2)26(23-16-10-6-11-17-23)20-25(22-14-8-5-9-15-22)21-27(28)24-18-12-7-13-19-24/h5-21H,3-4H2,1-2H3.
What are the key properties of 1,1-bis(ethylsulfanyl)-2,4,6-triphenyl-1λ5-phosphacyclohexa-1,3,5-triene?
1,1-bis(ethylsulfanyl)-2,4,6-triphenyl-1λ5-phosphacyclohexa-1,3,5-triene has a molecular weight of 446.62 g/mol, XLogP of 8.70, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(ethylsulfanyl)-2,4,6-triphenyl-1λ5-phosphacyclohexa-1,3,5-triene is sourced from PubChem (CID 134912936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).