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

C22H13PS3 — CID 139250922

IUPAC2-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
SMILESc1ccc(P2c3c(sc4ccccc34)Sc3sc4ccccc4c32)cc1
InChIInChI=1S/C22H13PS3/c1-2-8-14(9-3-1)23-19-15-10-4-6-12-17(15)24-21(19)26-22-20(23)16-11-5-7-13-18(16)25-22/h1-13H
InChIKeyNNYYAOKVVSQUEZ-UHFFFAOYSA-N
MW404.52 g/mol
LogP6.34
Rot. Bonds1

About 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

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 (PubChem CID 139250922) has the molecular formula C22H13PS3 and a molecular weight of 404.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID139250922
Molecular FormulaC22H13PS3
Molecular Weight404.52 g/mol
Exact Mass403.99
IUPAC Name2-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
SMILESc1ccc(P2c3c(sc4ccccc34)Sc3sc4ccccc4c32)cc1
InChIInChI=1S/C22H13PS3/c1-2-8-14(9-3-1)23-19-15-10-4-6-12-17(15)24-21(19)26-22-20(23)16-11-5-7-13-18(16)25-22/h1-13H
InChIKeyNNYYAOKVVSQUEZ-UHFFFAOYSA-N
XLogP6.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.52
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(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
dibenzothiophene;methane
CID 162233710
dibenzothiophen-4-yl-[dibenzothiophen-4-yl(diphenyl)silyl]-diphenylsilane
CID 140776683
bis(dibenzothiophene);ethane
CID 143921746
2-phenyl-3-(2-phenyl-1-benzothiophen-3-yl)-1-benzothiophene
CID 15625929
dibenzothiophen-4-yl-[6-[dibenzothiophen-4-yl(diphenyl)silyl]dibenzothiophen-4-yl]-diphenylsilane
CID 154007138
dibenzothiophene;formaldehyde
CID 20556925
2,3-bis(phospholan-1-yl)-1-benzothiophene
CID 21042292
2,3-bis[(2R)-2,5-ditritiophospholan-1-yl]-1-benzothiophene
CID 89244847
dibenzothiophene;ethane;molecular hydrogen
CID 145320534
[1]benzothiolo[2,3-b][1]benzothiole
CID 683562

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(P2c3c(sc4ccccc34)Sc3sc4ccccc4c32)cc1.
What is the InChIKey of 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?
The InChIKey is NNYYAOKVVSQUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13PS3/c1-2-8-14(9-3-1)23-19-15-10-4-6-12-17(15)24-21(19)26-22-20(23)16-11-5-7-13-18(16)25-22/h1-13H.
What are the key properties of 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?
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 has a molecular weight of 404.52 g/mol, XLogP of 6.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139250922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).