3-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-ethenylpent-4-enenitrile;4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-methylidenehex-5-enenitrile;tetrakis(2-dibenzofuran-1-yl-4,6-diphenyl-1,3,5-triazine);4-[(5E)-6-fluorohexa-1,5-dien-3-yl]-[1]benzothiolo[3,2-d]pyrimidine;4-[(5E)-7,7,7-trifluorohepta-1,5-dien-3-yl]-[1]benzothiolo[3,2-d]pyrimidine

C175H120F4N22O4S4 — CID 157080266

IUPAC3-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-ethenylpent-4-enenitrile;4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-methylidenehex-5-enenitrile;tetrakis(2-dibenzofuran-1-yl-4,6-diphenyl-1,3,5-triazine);4-[(5E)-6-fluorohexa-1,5-dien-3-yl]-[1]benzothiolo[3,2-d]pyrimidine;4-[(5E)-7,7,7-trifluorohepta-1,5-dien-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESC=CC(C#N)C(C=C)c1ncnc2c1sc1ccccc12.C=CC(C/C=C/C(F)(F)F)c1ncnc2c1sc1ccccc12.C=CC(C/C=C/F)c1ncnc2c1sc1ccccc12.C=CC(CC(=C)C#N)c1ncnc2c1sc1ccccc12.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4oc5ccccc5c34)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4oc5ccccc5c34)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4oc5ccccc5c34)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4oc5ccccc5c34)n2)cc1
InChIInChI=1S/4C27H17N3O.C17H13F3N2S.2C17H13N3S.C16H13FN2S/c4*1-3-10-18(11-4-1)25-28-26(19-12-5-2-6-13-19)30-27(29-25)21-15-9-17-23-24(21)20-14-7-8-16-22(20)31-23;1-2-11(6-5-9-17(18,19)20)14-16-15(22-10-21-14)12-7-3-4-8-13(12)23-16;1-3-12(8-11(2)9-18)15-17-16(20-10-19-15)13-6-4-5-7-14(13)21-17;1-3-11(9-18)12(4-2)15-17-16(20-10-19-15)13-7-5-6-8-14(13)21-17;1-2-11(6-5-9-17)14-16-15(19-10-18-14)12-7-3-4-8-13(12)20-16/h4*1-17H;2-5,7-11H,1,6H2;3-7,10,12H,1-2,8H2;3-8,10-12H,1-2H2;2-5,7-11H,1,6H2/b;;;;9-5+;;;9-5+
InChIKeyADLPQQSUHOJMCJ-PNPXQPRXSA-N
MW2799.29 g/mol
LogP46.72
Rot. Bonds28

About 3-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-ethenylpent-4-enenitrile;4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-methylidenehex-5-enenitrile;tetrakis(2-dibenzofuran-1-yl-4,6-diphenyl-1,3,5-triazine);4-[(5E)-6-fluorohexa-1,5-dien-3-yl]-[1]benzothiolo[3,2-d]pyrimidine;4-[(5E)-7,7,7-trifluorohepta-1,5-dien-3-yl]-[1]benzothiolo[3,2-d]pyrimidine

3-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-ethenylpent-4-enenitrile;4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-methylidenehex-5-enenitrile;tetrakis(2-dibenzofuran-1-yl-4,6-diphenyl-1,3,5-triazine);4-[(5E)-6-fluorohexa-1,5-dien-3-yl]-[1]benzothiolo[3,2-d]pyrimidine;4-[(5E)-7,7,7-trifluorohepta-1,5-dien-3-yl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 157080266) has the molecular formula C175H120F4N22O4S4 and a molecular weight of 2799.29 g/mol. Its IUPAC name is 3-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-ethenylpent-4-enenitrile;4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-methylidenehex-5-enenitrile;tetrakis(2-dibenzofuran-1-yl-4,6-diphenyl-1,3,5-triazine);4-[(5E)-6-fluorohexa-1,5-dien-3-yl]-[1]benzothiolo[3,2-d]pyrimidine;4-[(5E)-7,7,7-trifluorohepta-1,5-dien-3-yl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name3-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-ethenylpent-4-enenitrile;4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-methylidenehex-5-enenitrile;tetrakis(2-dibenzofuran-1-yl-4,6-diphenyl-1,3,5-triazine);4-[(5E)-6-fluorohexa-1,5-dien-3-yl]-[1]benzothiolo[3,2-d]pyrimidine;4-[(5E)-7,7,7-trifluorohepta-1,5-dien-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID157080266
Molecular FormulaC175H120F4N22O4S4
Molecular Weight2799.29 g/mol
Exact Mass2796.87
IUPAC Name3-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-ethenylpent-4-enenitrile;4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-methylidenehex-5-enenitrile;tetrakis(2-dibenzofuran-1-yl-4,6-diphenyl-1,3,5-triazine);4-[(5E)-6-fluorohexa-1,5-dien-3-yl]-[1]benzothiolo[3,2-d]pyrimidine;4-[(5E)-7,7,7-trifluorohepta-1,5-dien-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESC=CC(C#N)C(C=C)c1ncnc2c1sc1ccccc12.C=CC(C/C=C/C(F)(F)F)c1ncnc2c1sc1ccccc12.C=CC(C/C=C/F)c1ncnc2c1sc1ccccc12.C=CC(CC(=C)C#N)c1ncnc2c1sc1ccccc12.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4oc5ccccc5c34)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4oc5ccccc5c34)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4oc5ccccc5c34)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4oc5ccccc5c34)n2)cc1
InChIInChI=1S/4C27H17N3O.C17H13F3N2S.2C17H13N3S.C16H13FN2S/c4*1-3-10-18(11-4-1)25-28-26(19-12-5-2-6-13-19)30-27(29-25)21-15-9-17-23-24(21)20-14-7-8-16-22(20)31-23;1-2-11(6-5-9-17(18,19)20)14-16-15(22-10-21-14)12-7-3-4-8-13(12)23-16;1-3-12(8-11(2)9-18)15-17-16(20-10-19-15)13-6-4-5-7-14(13)21-17;1-3-11(9-18)12(4-2)15-17-16(20-10-19-15)13-7-5-6-8-14(13)21-17;1-2-11(6-5-9-17)14-16-15(19-10-18-14)12-7-3-4-8-13(12)20-16/h4*1-17H;2-5,7-11H,1,6H2;3-7,10,12H,1-2,8H2;3-8,10-12H,1-2H2;2-5,7-11H,1,6H2/b;;;;9-5+;;;9-5+
InChIKeyADLPQQSUHOJMCJ-PNPXQPRXSA-N
XLogP46.72
TPSA357.94 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds28
Heavy Atoms209
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002799.29
LogP ≤ 546.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 3-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-ethenylpent-4-enenitrile;4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-methylidenehex-5-enenitrile;tetrakis(2-dibenzofuran-1-yl-4,6-diphenyl-1,3,5-triazine);4-[(5E)-6-fluorohexa-1,5-dien-3-yl]-[1]benzothiolo[3,2-d]pyrimidine;4-[(5E)-7,7,7-trifluorohepta-1,5-dien-3-yl]-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

2-[9-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 148018353
2-[9-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 148229630
2-[9-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 148256198
2-[9-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 148488438
2-[3-(4-Dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-4-fluorophenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 149171661
2-[9-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 153002987
2-[9-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 153253992
2-[7-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 155050269
2-[2-[9-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile;3-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile;2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 157631137
3-[2-[9-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile;2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-(2-isocyanophenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 158951677
4-(1,7-Difluoro-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium;4-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-3,6-dimethyl-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium;4-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium;4-(7-fluoro-3-methyldibenzofuran-4-yl)-3,6-dimethyl-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium;4-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium
CID 159051207
2-[9-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-(2-isocyanophenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 159169158

Frequently Asked Questions

What is the IUPAC name of 3-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-ethenylpent-4-enenitrile;4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-methylidenehex-5-enenitrile;tetrakis(2-dibenzofuran-1-yl-4,6-diphenyl-1,3,5-triazine);4-[(5E)-6-fluorohexa-1,5-dien-3-yl]-[1]benzothiolo[3,2-d]pyrimidine;4-[(5E)-7,7,7-trifluorohepta-1,5-dien-3-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 3-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-ethenylpent-4-enenitrile;4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-methylidenehex-5-enenitrile;tetrakis(2-dibenzofuran-1-yl-4,6-diphenyl-1,3,5-triazine);4-[(5E)-6-fluorohexa-1,5-dien-3-yl]-[1]benzothiolo[3,2-d]pyrimidine;4-[(5E)-7,7,7-trifluorohepta-1,5-dien-3-yl]-[1]benzothiolo[3,2-d]pyrimidine (CID 157080266) is 3-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-ethenylpent-4-enenitrile;4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-methylidenehex-5-enenitrile;tetrakis(2-dibenzofuran-1-yl-4,6-diphenyl-1,3,5-triazine);4-[(5E)-6-fluorohexa-1,5-dien-3-yl]-[1]benzothiolo[3,2-d]pyrimidine;4-[(5E)-7,7,7-trifluorohepta-1,5-dien-3-yl]-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 3-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-ethenylpent-4-enenitrile;4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-methylidenehex-5-enenitrile;tetrakis(2-dibenzofuran-1-yl-4,6-diphenyl-1,3,5-triazine);4-[(5E)-6-fluorohexa-1,5-dien-3-yl]-[1]benzothiolo[3,2-d]pyrimidine;4-[(5E)-7,7,7-trifluorohepta-1,5-dien-3-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 3-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-ethenylpent-4-enenitrile;4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-methylidenehex-5-enenitrile;tetrakis(2-dibenzofuran-1-yl-4,6-diphenyl-1,3,5-triazine);4-[(5E)-6-fluorohexa-1,5-dien-3-yl]-[1]benzothiolo[3,2-d]pyrimidine;4-[(5E)-7,7,7-trifluorohepta-1,5-dien-3-yl]-[1]benzothiolo[3,2-d]pyrimidine is C=CC(C#N)C(C=C)c1ncnc2c1sc1ccccc12.C=CC(C/C=C/C(F)(F)F)c1ncnc2c1sc1ccccc12.C=CC(C/C=C/F)c1ncnc2c1sc1ccccc12.C=CC(CC(=C)C#N)c1ncnc2c1sc1ccccc12.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4oc5ccccc5c34)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4oc5ccccc5c34)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4oc5ccccc5c34)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4oc5ccccc5c34)n2)cc1.
What is the InChIKey of 3-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-ethenylpent-4-enenitrile;4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-methylidenehex-5-enenitrile;tetrakis(2-dibenzofuran-1-yl-4,6-diphenyl-1,3,5-triazine);4-[(5E)-6-fluorohexa-1,5-dien-3-yl]-[1]benzothiolo[3,2-d]pyrimidine;4-[(5E)-7,7,7-trifluorohepta-1,5-dien-3-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is ADLPQQSUHOJMCJ-PNPXQPRXSA-N. The full InChI is InChI=1S/4C27H17N3O.C17H13F3N2S.2C17H13N3S.C16H13FN2S/c4*1-3-10-18(11-4-1)25-28-26(19-12-5-2-6-13-19)30-27(29-25)21-15-9-17-23-24(21)20-14-7-8-16-22(20)31-23;1-2-11(6-5-9-17(18,19)20)14-16-15(22-10-21-14)12-7-3-4-8-13(12)23-16;1-3-12(8-11(2)9-18)15-17-16(20-10-19-15)13-6-4-5-7-14(13)21-17;1-3-11(9-18)12(4-2)15-17-16(20-10-19-15)13-7-5-6-8-14(13)21-17;1-2-11(6-5-9-17)14-16-15(19-10-18-14)12-7-3-4-8-13(12)20-16/h4*1-17H;2-5,7-11H,1,6H2;3-7,10,12H,1-2,8H2;3-8,10-12H,1-2H2;2-5,7-11H,1,6H2/b;;;;9-5+;;;9-5+.
What are the key properties of 3-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-ethenylpent-4-enenitrile;4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-methylidenehex-5-enenitrile;tetrakis(2-dibenzofuran-1-yl-4,6-diphenyl-1,3,5-triazine);4-[(5E)-6-fluorohexa-1,5-dien-3-yl]-[1]benzothiolo[3,2-d]pyrimidine;4-[(5E)-7,7,7-trifluorohepta-1,5-dien-3-yl]-[1]benzothiolo[3,2-d]pyrimidine?
3-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-ethenylpent-4-enenitrile;4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-methylidenehex-5-enenitrile;tetrakis(2-dibenzofuran-1-yl-4,6-diphenyl-1,3,5-triazine);4-[(5E)-6-fluorohexa-1,5-dien-3-yl]-[1]benzothiolo[3,2-d]pyrimidine;4-[(5E)-7,7,7-trifluorohepta-1,5-dien-3-yl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 2799.29 g/mol, XLogP of 46.72, 28 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 3-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-ethenylpent-4-enenitrile;4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-2-methylidenehex-5-enenitrile;tetrakis(2-dibenzofuran-1-yl-4,6-diphenyl-1,3,5-triazine);4-[(5E)-6-fluorohexa-1,5-dien-3-yl]-[1]benzothiolo[3,2-d]pyrimidine;4-[(5E)-7,7,7-trifluorohepta-1,5-dien-3-yl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 157080266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).