5-(4-phenylphenyl)-8λ6-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene 8,8-dioxide

C28H18O2S — CID 122485077

IUPAC5-(4-phenylphenyl)-8λ6-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene 8,8-dioxide
SMILESO=S1(=O)c2cc(-c3ccc(-c4ccccc4)cc3)ccc2-c2cccc3cccc1c23
InChIInChI=1S/C28H18O2S/c29-31(30)26-11-5-9-22-8-4-10-25(28(22)26)24-17-16-23(18-27(24)31)21-14-12-20(13-15-21)19-6-2-1-3-7-19/h1-18H
InChIKeyBYQMYBZOCJUNMK-UHFFFAOYSA-N
MW418.52 g/mol
LogP6.99
Rot. Bonds2

About 5-(4-phenylphenyl)-8λ6-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene 8,8-dioxide

5-(4-phenylphenyl)-8λ6-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene 8,8-dioxide (PubChem CID 122485077) has the molecular formula C28H18O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 5-(4-phenylphenyl)-8λ6-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene 8,8-dioxide.

Molecular Properties

Compound Name5-(4-phenylphenyl)-8λ6-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene 8,8-dioxide
PubChem CID122485077
Molecular FormulaC28H18O2S
Molecular Weight418.52 g/mol
Exact Mass418.10
IUPAC Name5-(4-phenylphenyl)-8λ6-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene 8,8-dioxide
SMILESO=S1(=O)c2cc(-c3ccc(-c4ccccc4)cc3)ccc2-c2cccc3cccc1c23
InChIInChI=1S/C28H18O2S/c29-31(30)26-11-5-9-22-8-4-10-25(28(22)26)24-17-16-23(18-27(24)31)21-14-12-20(13-15-21)19-6-2-1-3-7-19/h1-18H
InChIKeyBYQMYBZOCJUNMK-UHFFFAOYSA-N
XLogP6.99
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-(4-phenylphenyl)-8λ6-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene 8,8-dioxide with MolForge

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Related Compounds

3-phenyl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide
CID 169131653
3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7-phenyldibenzothiophene 5,5-dioxide
CID 169131775
3-[4-dibenzofuran-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide
CID 169131802
2,9-diphenylfluoranthene
CID 174565991
3-[4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide
CID 176754964
4-[4,6-bis[3-(4-fluorophenyl)phenyl]-1,3,5-triazin-2-yl]-26λ6-thiahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaene 26,26-dioxide
CID 134572110
3-(5-methylbenzo[b]carbazol-2-yl)dibenzothiophene 5,5-dioxide
CID 126632627
1,8-bis(6-phenylnaphthalen-2-yl)naphthalene
CID 123306043
3-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide
CID 176754949
4-(2,6-diphenylpyrimidin-4-yl)-26λ6-thiahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaene 26,26-dioxide
CID 134572058
2-(3-chlorophenyl)dibenzothiophene 5,5-dioxide
CID 169131798
3-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide
CID 169131778

Frequently Asked Questions

What is the IUPAC name of 5-(4-phenylphenyl)-8λ6-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene 8,8-dioxide?
The IUPAC name of 5-(4-phenylphenyl)-8λ6-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene 8,8-dioxide (CID 122485077) is 5-(4-phenylphenyl)-8λ6-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene 8,8-dioxide.
What is the SMILES notation for 5-(4-phenylphenyl)-8λ6-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene 8,8-dioxide?
The canonical SMILES for 5-(4-phenylphenyl)-8λ6-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene 8,8-dioxide is O=S1(=O)c2cc(-c3ccc(-c4ccccc4)cc3)ccc2-c2cccc3cccc1c23.
What is the InChIKey of 5-(4-phenylphenyl)-8λ6-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene 8,8-dioxide?
The InChIKey is BYQMYBZOCJUNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18O2S/c29-31(30)26-11-5-9-22-8-4-10-25(28(22)26)24-17-16-23(18-27(24)31)21-14-12-20(13-15-21)19-6-2-1-3-7-19/h1-18H.
What are the key properties of 5-(4-phenylphenyl)-8λ6-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene 8,8-dioxide?
5-(4-phenylphenyl)-8λ6-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene 8,8-dioxide has a molecular weight of 418.52 g/mol, XLogP of 6.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-phenylphenyl)-8λ6-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene 8,8-dioxide is sourced from PubChem (CID 122485077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).