1-(4-acetylphenyl)ethanone;1-(1,1-difluoroethyl)-3-(trifluoromethyl)benzene-5-ide;3,6-dimethyl-[1]benzofuro[2,3-b]pyridine;6,9-dimethyl-3H-carbazol-3-ide;4,12-dimethyl-8-oxa-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4,12-dimethyl-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-methyl-5-phenylpyrazine;2-methyl-6-phenylpyrazine;5-methyl-8H-pyrido[4,3-b]indol-8-ide;tungsten

C104H88F5N12O4SW3-3 — CID 158941711

About 1-(4-acetylphenyl)ethanone;1-(1,1-difluoroethyl)-3-(trifluoromethyl)benzene-5-ide;3,6-dimethyl-[1]benzofuro[2,3-b]pyridine;6,9-dimethyl-3H-carbazol-3-ide;4,12-dimethyl-8-oxa-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4,12-dimethyl-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-methyl-5-phenylpyrazine;2-methyl-6-phenylpyrazine;5-methyl-8H-pyrido[4,3-b]indol-8-ide;tungsten

1-(4-acetylphenyl)ethanone;1-(1,1-difluoroethyl)-3-(trifluoromethyl)benzene-5-ide;3,6-dimethyl-[1]benzofuro[2,3-b]pyridine;6,9-dimethyl-3H-carbazol-3-ide;4,12-dimethyl-8-oxa-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4,12-dimethyl-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-methyl-5-phenylpyrazine;2-methyl-6-phenylpyrazine;5-methyl-8H-pyrido[4,3-b]indol-8-ide;tungsten (PubChem CID 158941711) has the molecular formula C104H88F5N12O4SW3-3 and a molecular weight of 2248.50 g/mol. Its IUPAC name is 1-(4-acetylphenyl)ethanone;1-(1,1-difluoroethyl)-3-(trifluoromethyl)benzene-5-ide;3,6-dimethyl-[1]benzofuro[2,3-b]pyridine;6,9-dimethyl-3H-carbazol-3-ide;4,12-dimethyl-8-oxa-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4,12-dimethyl-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-methyl-5-phenylpyrazine;2-methyl-6-phenylpyrazine;5-methyl-8H-pyrido[4,3-b]indol-8-ide;tungsten.

Molecular Properties

• Compound Name: 1-(4-acetylphenyl)ethanone;1-(1,1-difluoroethyl)-3-(trifluoromethyl)benzene-5-ide;3,6-dimethyl-[1]benzofuro[2,3-b]pyridine;6,9-dimethyl-3H-carbazol-3-ide;4,12-dimethyl-8-oxa-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4,12-dimethyl-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-methyl-5-phenylpyrazine;2-methyl-6-phenylpyrazine;5-methyl-8H-pyrido[4,3-b]indol-8-ide;tungsten
• PubChem CID: 158941711
• Molecular Formula: C104H88F5N12O4SW3-3
• Molecular Weight: 2248.50 g/mol
• Exact Mass: 2247.52
• IUPAC Name: 1-(4-acetylphenyl)ethanone;1-(1,1-difluoroethyl)-3-(trifluoromethyl)benzene-5-ide;3,6-dimethyl-[1]benzofuro[2,3-b]pyridine;6,9-dimethyl-3H-carbazol-3-ide;4,12-dimethyl-8-oxa-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4,12-dimethyl-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-methyl-5-phenylpyrazine;2-methyl-6-phenylpyrazine;5-methyl-8H-pyrido[4,3-b]indol-8-ide;tungsten
• SMILES: CC(=O)c1ccc(C(C)=O)cc1.CC(F)(F)c1c[c-]cc(C(F)(F)F)c1.Cc1ccc2c(c1)c1c[c-]ccc1n2C.Cc1ccc2oc3ncc(C)cc3c2c1.Cc1cnc(-c2ccccc2)cn1.Cc1cnc2oc3ncc(C)cc3c2c1.Cc1cnc2sc3ncc(C)cc3c2c1.Cc1cncc(-c2ccccc2)n1.Cn1c2cc[c-]cc2c2cnccc21.[W].[W].[W]
• InChI: InChI=1S/C14H12N.C13H11NO.C12H10N2O.C12H10N2S.C12H9N2.2C11H10N2.C10H10O2.C9H6F5.3W/c1-10-7-8-14-12(9-10)11-5-3-4-6-13(11)15(14)2;1-8-3-4-12-10(5-8)11-6-9(2)7-14-13(11)15-12;2*1-7-3-9-10-4-8(2)6-14-12(10)15-11(9)13-5-7;1-14-11-5-3-2-4-9(11)10-8-13-7-6-12(10)14;1-9-7-13-11(8-12-9)10-5-3-2-4-6-10;1-9-7-12-8-11(13-9)10-5-3-2-4-6-10;1-7(11)9-3-5-10(6-4-9)8(2)12;1-8(10,11)6-3-2-4-7(5-6)9(12,13)14;;;/h4-9H,1-2H3;3-7H,1-2H3;2*3-6H,1-2H3;3-8H,1H3;2*2-8H,1H3;3-6H,1-2H3;3-5H,1H3;;;/q-1;;;;-1;;;;-1
• InChIKey: ZPBXDNGXAQXJGL-UHFFFAOYSA-N
• XLogP: 26.62
• TPSA: 199.18 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 5
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2248.50
LogP ≤ 5	26.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)ethanone;1-(1,1-difluoroethyl)-3-(trifluoromethyl)benzene-5-ide;3,6-dimethyl-[1]benzofuro[2,3-b]pyridine;6,9-dimethyl-3H-carbazol-3-ide;4,12-dimethyl-8-oxa-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4,12-dimethyl-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-methyl-5-phenylpyrazine;2-methyl-6-phenylpyrazine;5-methyl-8H-pyrido[4,3-b]indol-8-ide;tungsten?

The IUPAC name of 1-(4-acetylphenyl)ethanone;1-(1,1-difluoroethyl)-3-(trifluoromethyl)benzene-5-ide;3,6-dimethyl-[1]benzofuro[2,3-b]pyridine;6,9-dimethyl-3H-carbazol-3-ide;4,12-dimethyl-8-oxa-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4,12-dimethyl-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-methyl-5-phenylpyrazine;2-methyl-6-phenylpyrazine;5-methyl-8H-pyrido[4,3-b]indol-8-ide;tungsten (CID 158941711) is 1-(4-acetylphenyl)ethanone;1-(1,1-difluoroethyl)-3-(trifluoromethyl)benzene-5-ide;3,6-dimethyl-[1]benzofuro[2,3-b]pyridine;6,9-dimethyl-3H-carbazol-3-ide;4,12-dimethyl-8-oxa-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4,12-dimethyl-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-methyl-5-phenylpyrazine;2-methyl-6-phenylpyrazine;5-methyl-8H-pyrido[4,3-b]indol-8-ide;tungsten.

What is the SMILES notation for 1-(4-acetylphenyl)ethanone;1-(1,1-difluoroethyl)-3-(trifluoromethyl)benzene-5-ide;3,6-dimethyl-[1]benzofuro[2,3-b]pyridine;6,9-dimethyl-3H-carbazol-3-ide;4,12-dimethyl-8-oxa-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4,12-dimethyl-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-methyl-5-phenylpyrazine;2-methyl-6-phenylpyrazine;5-methyl-8H-pyrido[4,3-b]indol-8-ide;tungsten?

The canonical SMILES for 1-(4-acetylphenyl)ethanone;1-(1,1-difluoroethyl)-3-(trifluoromethyl)benzene-5-ide;3,6-dimethyl-[1]benzofuro[2,3-b]pyridine;6,9-dimethyl-3H-carbazol-3-ide;4,12-dimethyl-8-oxa-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4,12-dimethyl-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-methyl-5-phenylpyrazine;2-methyl-6-phenylpyrazine;5-methyl-8H-pyrido[4,3-b]indol-8-ide;tungsten is CC(=O)c1ccc(C(C)=O)cc1.CC(F)(F)c1c[c-]cc(C(F)(F)F)c1.Cc1ccc2c(c1)c1c[c-]ccc1n2C.Cc1ccc2oc3ncc(C)cc3c2c1.Cc1cnc(-c2ccccc2)cn1.Cc1cnc2oc3ncc(C)cc3c2c1.Cc1cnc2sc3ncc(C)cc3c2c1.Cc1cncc(-c2ccccc2)n1.Cn1c2cc[c-]cc2c2cnccc21.[W].[W].[W].

What is the InChIKey of 1-(4-acetylphenyl)ethanone;1-(1,1-difluoroethyl)-3-(trifluoromethyl)benzene-5-ide;3,6-dimethyl-[1]benzofuro[2,3-b]pyridine;6,9-dimethyl-3H-carbazol-3-ide;4,12-dimethyl-8-oxa-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4,12-dimethyl-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-methyl-5-phenylpyrazine;2-methyl-6-phenylpyrazine;5-methyl-8H-pyrido[4,3-b]indol-8-ide;tungsten?

The InChIKey is ZPBXDNGXAQXJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N.C13H11NO.C12H10N2O.C12H10N2S.C12H9N2.2C11H10N2.C10H10O2.C9H6F5.3W/c1-10-7-8-14-12(9-10)11-5-3-4-6-13(11)15(14)2;1-8-3-4-12-10(5-8)11-6-9(2)7-14-13(11)15-12;2*1-7-3-9-10-4-8(2)6-14-12(10)15-11(9)13-5-7;1-14-11-5-3-2-4-9(11)10-8-13-7-6-12(10)14;1-9-7-13-11(8-12-9)10-5-3-2-4-6-10;1-9-7-12-8-11(13-9)10-5-3-2-4-6-10;1-7(11)9-3-5-10(6-4-9)8(2)12;1-8(10,11)6-3-2-4-7(5-6)9(12,13)14;;;/h4-9H,1-2H3;3-7H,1-2H3;2*3-6H,1-2H3;3-8H,1H3;2*2-8H,1H3;3-6H,1-2H3;3-5H,1H3;;;/q-1;;;;-1;;;;-1;;;.

What are the key properties of 1-(4-acetylphenyl)ethanone;1-(1,1-difluoroethyl)-3-(trifluoromethyl)benzene-5-ide;3,6-dimethyl-[1]benzofuro[2,3-b]pyridine;6,9-dimethyl-3H-carbazol-3-ide;4,12-dimethyl-8-oxa-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4,12-dimethyl-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-methyl-5-phenylpyrazine;2-methyl-6-phenylpyrazine;5-methyl-8H-pyrido[4,3-b]indol-8-ide;tungsten?

1-(4-acetylphenyl)ethanone;1-(1,1-difluoroethyl)-3-(trifluoromethyl)benzene-5-ide;3,6-dimethyl-[1]benzofuro[2,3-b]pyridine;6,9-dimethyl-3H-carbazol-3-ide;4,12-dimethyl-8-oxa-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4,12-dimethyl-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-methyl-5-phenylpyrazine;2-methyl-6-phenylpyrazine;5-methyl-8H-pyrido[4,3-b]indol-8-ide;tungsten has a molecular weight of 2248.50 g/mol, XLogP of 26.62, 5 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-acetylphenyl)ethanone;1-(1,1-difluoroethyl)-3-(trifluoromethyl)benzene-5-ide;3,6-dimethyl-[1]benzofuro[2,3-b]pyridine;6,9-dimethyl-3H-carbazol-3-ide;4,12-dimethyl-8-oxa-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4,12-dimethyl-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-methyl-5-phenylpyrazine;2-methyl-6-phenylpyrazine;5-methyl-8H-pyrido[4,3-b]indol-8-ide;tungsten is sourced from PubChem (CID 158941711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).