4-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-1-(7H-purin-2-yl)dibenzofuran-4-yl]benzimidazol-2-one

C40H20N6O3S — CID 141100521

IUPAC4-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-1-(7H-purin-2-yl)dibenzofuran-4-yl]benzimidazol-2-one
SMILESO=C1N=c2cccc(-c3c(-c4cc5ccccc5o4)c(-c4cc5ccccc5s4)c(-c4ncc5[nH]cnc5n4)c4c3oc3ccccc34)c2=N1
InChIInChI=1S/C40H20N6O3S/c47-40-44-24-12-7-11-23(36(24)45-40)32-33(28-16-20-8-1-4-13-26(20)48-28)34(30-17-21-9-2-6-15-29(21)50-30)35(39-41-18-25-38(46-39)43-19-42-25)31-22-10-3-5-14-27(22)49-37(31)32/h1-19H,(H,41,42,43,46)
InChIKeyCITUEIZTGBOYOB-UHFFFAOYSA-N
MW664.71 g/mol
LogP9.25
Rot. Bonds4

About 4-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-1-(7H-purin-2-yl)dibenzofuran-4-yl]benzimidazol-2-one

4-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-1-(7H-purin-2-yl)dibenzofuran-4-yl]benzimidazol-2-one (PubChem CID 141100521) has the molecular formula C40H20N6O3S and a molecular weight of 664.71 g/mol. Its IUPAC name is 4-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-1-(7H-purin-2-yl)dibenzofuran-4-yl]benzimidazol-2-one.

Molecular Properties

Compound Name4-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-1-(7H-purin-2-yl)dibenzofuran-4-yl]benzimidazol-2-one
PubChem CID141100521
Molecular FormulaC40H20N6O3S
Molecular Weight664.71 g/mol
Exact Mass664.13
IUPAC Name4-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-1-(7H-purin-2-yl)dibenzofuran-4-yl]benzimidazol-2-one
SMILESO=C1N=c2cccc(-c3c(-c4cc5ccccc5o4)c(-c4cc5ccccc5s4)c(-c4ncc5[nH]cnc5n4)c4c3oc3ccccc34)c2=N1
InChIInChI=1S/C40H20N6O3S/c47-40-44-24-12-7-11-23(36(24)45-40)32-33(28-16-20-8-1-4-13-26(20)48-28)34(30-17-21-9-2-6-15-29(21)50-30)35(39-41-18-25-38(46-39)43-19-42-25)31-22-10-3-5-14-27(22)49-37(31)32/h1-19H,(H,41,42,43,46)
InChIKeyCITUEIZTGBOYOB-UHFFFAOYSA-N
XLogP9.25
TPSA122.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.71
LogP ≤ 59.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(1-benzofuran-2-yl)-7-(2-benzofuran-1-yl)-4-(1-benzothiophen-2-yl)-6-(2H-isoindol-1-yl)-2-benzothiophen-5-yl]-1H-benzimidazole
CID 53825994
3-[3-[3-[8-Dibenzothiophen-2-yl-1-[8-dibenzothiophen-2-yl-4-[3-[3-(9-pyrimidin-5-ylcarbazol-3-yl)phenyl]phenyl]dibenzofuran-1-yl]dibenzofuran-4-yl]phenyl]phenyl]-9-pyrimidin-5-ylcarbazole
CID 58059158
3-[3-[3-[8-Dibenzothiophen-2-yl-1-[8-dibenzothiophen-2-yl-4-[3-[3-[9-(1,2-dihydropyrimidin-5-yl)carbazol-3-yl]phenyl]phenyl]dibenzofuran-1-yl]dibenzofuran-4-yl]phenyl]phenyl]-9-pyrimidin-5-ylcarbazole
CID 118700137
2-pyrrolidin-2-yl-5-[5-[6-[6-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]thiophen-2-yl]-1H-imidazole
CID 123886965
6-Dibenzofuran-3-yl-8-dibenzothiophen-3-yl-3-naphthalen-2-ylimidazo[1,2-a]pyrazine
CID 134453031
8-(6-Dibenzofuran-3-yl-8-dibenzothiophen-3-ylimidazo[1,2-a]pyrazin-3-yl)quinoline
CID 134453036
6-([1]benzothiolo[7,6-g][1]benzofuran-7-yl)-2-methyl-1H-imidazo[4,5-b]pyridine
CID 135177873
2-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-5-(1H-imidazol-2-yl)-4-pyrimidin-2-yl-6-(1,2-thiazol-3-yl)phenyl]-1,3-thiazole
CID 140989710
6-(1-benzofuran-2-yl)-5-(2-benzofuran-1-yl)-4-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-1-(2H-isoindol-1-yl)indazole
CID 141039510
2-[2-(1-benzofuran-2-yl)-7-(1H-imidazol-2-yl)-4-pyrazin-2-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-1-benzothiophen-3-yl]-1H-indole
CID 141050962
7-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-5-pyrazin-2-yl-4-pyrimidin-2-yl-1H-benzimidazole
CID 141050966
2-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-5-(1H-pyrrol-2-yl)cyclohexa-1,3-dien-1-yl]-1H-indole
CID 141050990

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-1-(7H-purin-2-yl)dibenzofuran-4-yl]benzimidazol-2-one?
The IUPAC name of 4-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-1-(7H-purin-2-yl)dibenzofuran-4-yl]benzimidazol-2-one (CID 141100521) is 4-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-1-(7H-purin-2-yl)dibenzofuran-4-yl]benzimidazol-2-one.
What is the SMILES notation for 4-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-1-(7H-purin-2-yl)dibenzofuran-4-yl]benzimidazol-2-one?
The canonical SMILES for 4-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-1-(7H-purin-2-yl)dibenzofuran-4-yl]benzimidazol-2-one is O=C1N=c2cccc(-c3c(-c4cc5ccccc5o4)c(-c4cc5ccccc5s4)c(-c4ncc5[nH]cnc5n4)c4c3oc3ccccc34)c2=N1.
What is the InChIKey of 4-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-1-(7H-purin-2-yl)dibenzofuran-4-yl]benzimidazol-2-one?
The InChIKey is CITUEIZTGBOYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H20N6O3S/c47-40-44-24-12-7-11-23(36(24)45-40)32-33(28-16-20-8-1-4-13-26(20)48-28)34(30-17-21-9-2-6-15-29(21)50-30)35(39-41-18-25-38(46-39)43-19-42-25)31-22-10-3-5-14-27(22)49-37(31)32/h1-19H,(H,41,42,43,46).
What are the key properties of 4-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-1-(7H-purin-2-yl)dibenzofuran-4-yl]benzimidazol-2-one?
4-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-1-(7H-purin-2-yl)dibenzofuran-4-yl]benzimidazol-2-one has a molecular weight of 664.71 g/mol, XLogP of 9.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-1-(7H-purin-2-yl)dibenzofuran-4-yl]benzimidazol-2-one is sourced from PubChem (CID 141100521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).