1-(4-chlorophenyl)-9-phenyl-2-(4,4,4-trifluorobutylsulfanyl)purin-6-one;1-(4-chlorophenyl)-9-phenyl-2-(3,3,3-trifluoropropylsulfanyl)purin-6-one

C41H30Cl2F6N8O2S2 — CID 87892177

IUPAC1-(4-chlorophenyl)-9-phenyl-2-(4,4,4-trifluorobutylsulfanyl)purin-6-one;1-(4-chlorophenyl)-9-phenyl-2-(3,3,3-trifluoropropylsulfanyl)purin-6-one
SMILESO=c1c2ncn(-c3ccccc3)c2nc(SCCC(F)(F)F)n1-c1ccc(Cl)cc1.O=c1c2ncn(-c3ccccc3)c2nc(SCCCC(F)(F)F)n1-c1ccc(Cl)cc1
InChIInChI=1S/C21H16ClF3N4OS.C20H14ClF3N4OS/c22-14-7-9-16(10-8-14)29-19(30)17-18(27-20(29)31-12-4-11-21(23,24)25)28(13-26-17)15-5-2-1-3-6-15;21-13-6-8-15(9-7-13)28-18(29)16-17(26-19(28)30-11-10-20(22,23)24)27(12-25-16)14-4-2-1-3-5-14/h1-3,5-10,13H,4,11-12H2;1-9,12H,10-11H2
InChIKeyWTARNVBHMNVUHU-UHFFFAOYSA-N
MW915.77 g/mol
LogP10.93
Rot. Bonds11

About 1-(4-chlorophenyl)-9-phenyl-2-(4,4,4-trifluorobutylsulfanyl)purin-6-one;1-(4-chlorophenyl)-9-phenyl-2-(3,3,3-trifluoropropylsulfanyl)purin-6-one

1-(4-chlorophenyl)-9-phenyl-2-(4,4,4-trifluorobutylsulfanyl)purin-6-one;1-(4-chlorophenyl)-9-phenyl-2-(3,3,3-trifluoropropylsulfanyl)purin-6-one (PubChem CID 87892177) has the molecular formula C41H30Cl2F6N8O2S2 and a molecular weight of 915.77 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-9-phenyl-2-(4,4,4-trifluorobutylsulfanyl)purin-6-one;1-(4-chlorophenyl)-9-phenyl-2-(3,3,3-trifluoropropylsulfanyl)purin-6-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-9-phenyl-2-(4,4,4-trifluorobutylsulfanyl)purin-6-one;1-(4-chlorophenyl)-9-phenyl-2-(3,3,3-trifluoropropylsulfanyl)purin-6-one
PubChem CID87892177
Molecular FormulaC41H30Cl2F6N8O2S2
Molecular Weight915.77 g/mol
Exact Mass914.12
IUPAC Name1-(4-chlorophenyl)-9-phenyl-2-(4,4,4-trifluorobutylsulfanyl)purin-6-one;1-(4-chlorophenyl)-9-phenyl-2-(3,3,3-trifluoropropylsulfanyl)purin-6-one
SMILESO=c1c2ncn(-c3ccccc3)c2nc(SCCC(F)(F)F)n1-c1ccc(Cl)cc1.O=c1c2ncn(-c3ccccc3)c2nc(SCCCC(F)(F)F)n1-c1ccc(Cl)cc1
InChIInChI=1S/C21H16ClF3N4OS.C20H14ClF3N4OS/c22-14-7-9-16(10-8-14)29-19(30)17-18(27-20(29)31-12-4-11-21(23,24)25)28(13-26-17)15-5-2-1-3-6-15;21-13-6-8-15(9-7-13)28-18(29)16-17(26-19(28)30-11-10-20(22,23)24)27(12-25-16)14-4-2-1-3-5-14/h1-3,5-10,13H,4,11-12H2;1-9,12H,10-11H2
InChIKeyWTARNVBHMNVUHU-UHFFFAOYSA-N
XLogP10.93
TPSA105.42 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.77
LogP ≤ 510.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-9-phenyl-2-(4,4,4-trifluorobutylsulfanyl)purin-6-one;1-(4-chlorophenyl)-9-phenyl-2-(3,3,3-trifluoropropylsulfanyl)purin-6-one?
The IUPAC name of 1-(4-chlorophenyl)-9-phenyl-2-(4,4,4-trifluorobutylsulfanyl)purin-6-one;1-(4-chlorophenyl)-9-phenyl-2-(3,3,3-trifluoropropylsulfanyl)purin-6-one (CID 87892177) is 1-(4-chlorophenyl)-9-phenyl-2-(4,4,4-trifluorobutylsulfanyl)purin-6-one;1-(4-chlorophenyl)-9-phenyl-2-(3,3,3-trifluoropropylsulfanyl)purin-6-one.
What is the SMILES notation for 1-(4-chlorophenyl)-9-phenyl-2-(4,4,4-trifluorobutylsulfanyl)purin-6-one;1-(4-chlorophenyl)-9-phenyl-2-(3,3,3-trifluoropropylsulfanyl)purin-6-one?
The canonical SMILES for 1-(4-chlorophenyl)-9-phenyl-2-(4,4,4-trifluorobutylsulfanyl)purin-6-one;1-(4-chlorophenyl)-9-phenyl-2-(3,3,3-trifluoropropylsulfanyl)purin-6-one is O=c1c2ncn(-c3ccccc3)c2nc(SCCC(F)(F)F)n1-c1ccc(Cl)cc1.O=c1c2ncn(-c3ccccc3)c2nc(SCCCC(F)(F)F)n1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-9-phenyl-2-(4,4,4-trifluorobutylsulfanyl)purin-6-one;1-(4-chlorophenyl)-9-phenyl-2-(3,3,3-trifluoropropylsulfanyl)purin-6-one?
The InChIKey is WTARNVBHMNVUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N4OS.C20H14ClF3N4OS/c22-14-7-9-16(10-8-14)29-19(30)17-18(27-20(29)31-12-4-11-21(23,24)25)28(13-26-17)15-5-2-1-3-6-15;21-13-6-8-15(9-7-13)28-18(29)16-17(26-19(28)30-11-10-20(22,23)24)27(12-25-16)14-4-2-1-3-5-14/h1-3,5-10,13H,4,11-12H2;1-9,12H,10-11H2.
What are the key properties of 1-(4-chlorophenyl)-9-phenyl-2-(4,4,4-trifluorobutylsulfanyl)purin-6-one;1-(4-chlorophenyl)-9-phenyl-2-(3,3,3-trifluoropropylsulfanyl)purin-6-one?
1-(4-chlorophenyl)-9-phenyl-2-(4,4,4-trifluorobutylsulfanyl)purin-6-one;1-(4-chlorophenyl)-9-phenyl-2-(3,3,3-trifluoropropylsulfanyl)purin-6-one has a molecular weight of 915.77 g/mol, XLogP of 10.93, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-9-phenyl-2-(4,4,4-trifluorobutylsulfanyl)purin-6-one;1-(4-chlorophenyl)-9-phenyl-2-(3,3,3-trifluoropropylsulfanyl)purin-6-one is sourced from PubChem (CID 87892177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).