8-[1-(2,4-dimethyldibenzothiophen-3-yl)benzo[e]benzimidazol-2-yl]-5-fluoro-2-phenyl-[1]benzofuro[2,3-b]pyridine

C42H26FN3OS — CID 156670237

IUPAC8-[1-(2,4-dimethyldibenzothiophen-3-yl)benzo[e]benzimidazol-2-yl]-5-fluoro-2-phenyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1cc2c(sc3ccccc32)c(C)c1-n1c(-c2ccc(F)c3c2oc2nc(-c4ccccc4)ccc23)nc2ccc3ccccc3c21
InChIInChI=1S/C42H26FN3OS/c1-23-22-31-28-14-8-9-15-35(28)48-40(31)24(2)37(23)46-38-27-13-7-6-10-25(27)16-20-34(38)44-41(46)30-17-19-32(43)36-29-18-21-33(26-11-4-3-5-12-26)45-42(29)47-39(30)36/h3-22H,1-2H3
InChIKeyWISSXORGFGMBGT-UHFFFAOYSA-N
MW639.76 g/mol
LogP11.93
Rot. Bonds3

About 8-[1-(2,4-dimethyldibenzothiophen-3-yl)benzo[e]benzimidazol-2-yl]-5-fluoro-2-phenyl-[1]benzofuro[2,3-b]pyridine

8-[1-(2,4-dimethyldibenzothiophen-3-yl)benzo[e]benzimidazol-2-yl]-5-fluoro-2-phenyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 156670237) has the molecular formula C42H26FN3OS and a molecular weight of 639.76 g/mol. Its IUPAC name is 8-[1-(2,4-dimethyldibenzothiophen-3-yl)benzo[e]benzimidazol-2-yl]-5-fluoro-2-phenyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name8-[1-(2,4-dimethyldibenzothiophen-3-yl)benzo[e]benzimidazol-2-yl]-5-fluoro-2-phenyl-[1]benzofuro[2,3-b]pyridine
PubChem CID156670237
Molecular FormulaC42H26FN3OS
Molecular Weight639.76 g/mol
Exact Mass639.18
IUPAC Name8-[1-(2,4-dimethyldibenzothiophen-3-yl)benzo[e]benzimidazol-2-yl]-5-fluoro-2-phenyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1cc2c(sc3ccccc32)c(C)c1-n1c(-c2ccc(F)c3c2oc2nc(-c4ccccc4)ccc23)nc2ccc3ccccc3c21
InChIInChI=1S/C42H26FN3OS/c1-23-22-31-28-14-8-9-15-35(28)48-40(31)24(2)37(23)46-38-27-13-7-6-10-25(27)16-20-34(38)44-41(46)30-17-19-32(43)36-29-18-21-33(26-11-4-3-5-12-26)45-42(29)47-39(30)36/h3-22H,1-2H3
InChIKeyWISSXORGFGMBGT-UHFFFAOYSA-N
XLogP11.93
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.76
LogP ≤ 511.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-[2-([1]Benzofuro[3,2-c]carbazol-5-yl)-5-[4-[3-[5-[2-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-c]carbazol-9-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-c]carbazole
CID 138554689
9-[3-[(E)-1-(4,6-diphenyl-1,3,5-triazin-2-yl)prop-1-enyl]-2-(fluoromethyl)-[1]benzothiolo[6,5-b][1]benzofuran-7-yl]carbazole
CID 146664308
8-[1-(2,6-Diphenylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 153464886
12-[4-(4,6-Diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-a]carbazole
CID 155158580
12-[1-(4,6-Diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-a]carbazole
CID 155158582
14-[4-(4,6-Diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 155159487
5-[4-(4,6-Diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-c]carbazole
CID 155159514
7-[4-(4,6-Diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-[1]benzothiolo[2,3-b]carbazole
CID 155159515
5-[1-(4,6-Diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-c]carbazole
CID 155159532
7-[1-(4,6-Diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-[1]benzothiolo[2,3-b]carbazole
CID 155159533
5-Dibenzothiophen-2-yl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 155160013
4-[1-[2,6-Di(propan-2-yl)phenyl]benzimidazol-2-yl]-9-fluoro-[1]benzofuro[2,3-b]quinoline
CID 156193489

Frequently Asked Questions

What is the IUPAC name of 8-[1-(2,4-dimethyldibenzothiophen-3-yl)benzo[e]benzimidazol-2-yl]-5-fluoro-2-phenyl-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 8-[1-(2,4-dimethyldibenzothiophen-3-yl)benzo[e]benzimidazol-2-yl]-5-fluoro-2-phenyl-[1]benzofuro[2,3-b]pyridine (CID 156670237) is 8-[1-(2,4-dimethyldibenzothiophen-3-yl)benzo[e]benzimidazol-2-yl]-5-fluoro-2-phenyl-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 8-[1-(2,4-dimethyldibenzothiophen-3-yl)benzo[e]benzimidazol-2-yl]-5-fluoro-2-phenyl-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 8-[1-(2,4-dimethyldibenzothiophen-3-yl)benzo[e]benzimidazol-2-yl]-5-fluoro-2-phenyl-[1]benzofuro[2,3-b]pyridine is Cc1cc2c(sc3ccccc32)c(C)c1-n1c(-c2ccc(F)c3c2oc2nc(-c4ccccc4)ccc23)nc2ccc3ccccc3c21.
What is the InChIKey of 8-[1-(2,4-dimethyldibenzothiophen-3-yl)benzo[e]benzimidazol-2-yl]-5-fluoro-2-phenyl-[1]benzofuro[2,3-b]pyridine?
The InChIKey is WISSXORGFGMBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26FN3OS/c1-23-22-31-28-14-8-9-15-35(28)48-40(31)24(2)37(23)46-38-27-13-7-6-10-25(27)16-20-34(38)44-41(46)30-17-19-32(43)36-29-18-21-33(26-11-4-3-5-12-26)45-42(29)47-39(30)36/h3-22H,1-2H3.
What are the key properties of 8-[1-(2,4-dimethyldibenzothiophen-3-yl)benzo[e]benzimidazol-2-yl]-5-fluoro-2-phenyl-[1]benzofuro[2,3-b]pyridine?
8-[1-(2,4-dimethyldibenzothiophen-3-yl)benzo[e]benzimidazol-2-yl]-5-fluoro-2-phenyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 639.76 g/mol, XLogP of 11.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(2,4-dimethyldibenzothiophen-3-yl)benzo[e]benzimidazol-2-yl]-5-fluoro-2-phenyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 156670237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).