2-phenyl-10,12,14-trithia-2λ5-phosphapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene 2-oxide

C22H13OPS3 — CID 139250927

IUPAC2-phenyl-10,12,14-trithia-2λ5-phosphapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene 2-oxide
SMILESO=P1(c2ccccc2)c2c(sc3ccccc23)Sc2sc3ccccc3c21
InChIInChI=1S/C22H13OPS3/c23-24(14-8-2-1-3-9-14)19-15-10-4-6-12-17(15)25-21(19)27-22-20(24)16-11-5-7-13-18(16)26-22/h1-13H
InChIKeyUPLDAPALNOIQSB-UHFFFAOYSA-N
MW420.52 g/mol
LogP6.22
Rot. Bonds1

About 2-phenyl-10,12,14-trithia-2λ5-phosphapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene 2-oxide

2-phenyl-10,12,14-trithia-2λ5-phosphapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene 2-oxide (PubChem CID 139250927) has the molecular formula C22H13OPS3 and a molecular weight of 420.52 g/mol. Its IUPAC name is 2-phenyl-10,12,14-trithia-2λ5-phosphapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene 2-oxide.

Molecular Properties

Compound Name2-phenyl-10,12,14-trithia-2λ5-phosphapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene 2-oxide
PubChem CID139250927
Molecular FormulaC22H13OPS3
Molecular Weight420.52 g/mol
Exact Mass419.99
IUPAC Name2-phenyl-10,12,14-trithia-2λ5-phosphapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene 2-oxide
SMILESO=P1(c2ccccc2)c2c(sc3ccccc23)Sc2sc3ccccc3c21
InChIInChI=1S/C22H13OPS3/c23-24(14-8-2-1-3-9-14)19-15-10-4-6-12-17(15)25-21(19)27-22-20(24)16-11-5-7-13-18(16)26-22/h1-13H
InChIKeyUPLDAPALNOIQSB-UHFFFAOYSA-N
XLogP6.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.52
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-phenyl-10,12,14-trithia-2λ5-phosphapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene 2-oxide with MolForge

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Related Compounds

24-phenyl-9-thia-24λ5-phosphahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene 24-oxide
CID 121310741
2-phenyl-10,12,14-trithia-2-phosphapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene
CID 139250922
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CID 20556925
dibenzothiophene;methane
CID 162233710
[1]benzothiolo[2,3-b][1]benzothiole
CID 683562
bis(dibenzothiophene);ethane
CID 143921746
1,1'-biphenyl;thioxanthen-9-one
CID 159774057
(1Z,10Z,19Z,28Z)-9,12,27,30-tetrathianonacyclo[27.7.0.02,10.03,8.011,19.013,18.020,28.021,26.031,36]hexatriaconta-1,3,5,7,10,13,15,17,19,21,23,25,28,31,33,35-hexadecaene
CID 15554848
10,12,14,16,18-pentathiaheptacyclo[13.10.0.02,13.03,11.04,9.017,25.019,24]pentacosa-1(15),2(13),3(11),4,6,8,17(25),19,21,23-decaene
CID 132936745
aniline;thioxanthen-9-one
CID 157172339
9,11,20,22-tetrathiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3,5,7,13(21),14,16,18-nonaene
CID 102289463
dibenzothiophene;ethane;molecular hydrogen
CID 145320534

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-10,12,14-trithia-2λ5-phosphapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene 2-oxide?
The IUPAC name of 2-phenyl-10,12,14-trithia-2λ5-phosphapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene 2-oxide (CID 139250927) is 2-phenyl-10,12,14-trithia-2λ5-phosphapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene 2-oxide.
What is the SMILES notation for 2-phenyl-10,12,14-trithia-2λ5-phosphapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene 2-oxide?
The canonical SMILES for 2-phenyl-10,12,14-trithia-2λ5-phosphapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene 2-oxide is O=P1(c2ccccc2)c2c(sc3ccccc23)Sc2sc3ccccc3c21.
What is the InChIKey of 2-phenyl-10,12,14-trithia-2λ5-phosphapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene 2-oxide?
The InChIKey is UPLDAPALNOIQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13OPS3/c23-24(14-8-2-1-3-9-14)19-15-10-4-6-12-17(15)25-21(19)27-22-20(24)16-11-5-7-13-18(16)26-22/h1-13H.
What are the key properties of 2-phenyl-10,12,14-trithia-2λ5-phosphapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene 2-oxide?
2-phenyl-10,12,14-trithia-2λ5-phosphapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene 2-oxide has a molecular weight of 420.52 g/mol, XLogP of 6.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-10,12,14-trithia-2λ5-phosphapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene 2-oxide is sourced from PubChem (CID 139250927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).