8-(1-dibenzofuran-4-yl-5-fluorobenzimidazol-2-yl)-2-fluoro-5-methyl-[1]benzothiolo[2,3-b]pyridine

C31H17F2N3OS — CID 176644274

IUPAC8-(1-dibenzofuran-4-yl-5-fluorobenzimidazol-2-yl)-2-fluoro-5-methyl-[1]benzothiolo[2,3-b]pyridine
SMILESCc1ccc(-c2nc3cc(F)ccc3n2-c2cccc3c2oc2ccccc23)c2sc3nc(F)ccc3c12
InChIInChI=1S/C31H17F2N3OS/c1-16-9-11-21(29-27(16)20-12-14-26(33)35-31(20)38-29)30-34-22-15-17(32)10-13-23(22)36(30)24-7-4-6-19-18-5-2-3-8-25(18)37-28(19)24/h2-15H,1H3
InChIKeyXREIDUSPSLTOAQ-UHFFFAOYSA-N
MW517.56 g/mol
LogP8.94
Rot. Bonds2

About 8-(1-dibenzofuran-4-yl-5-fluorobenzimidazol-2-yl)-2-fluoro-5-methyl-[1]benzothiolo[2,3-b]pyridine

8-(1-dibenzofuran-4-yl-5-fluorobenzimidazol-2-yl)-2-fluoro-5-methyl-[1]benzothiolo[2,3-b]pyridine (PubChem CID 176644274) has the molecular formula C31H17F2N3OS and a molecular weight of 517.56 g/mol. Its IUPAC name is 8-(1-dibenzofuran-4-yl-5-fluorobenzimidazol-2-yl)-2-fluoro-5-methyl-[1]benzothiolo[2,3-b]pyridine.

Molecular Properties

Compound Name8-(1-dibenzofuran-4-yl-5-fluorobenzimidazol-2-yl)-2-fluoro-5-methyl-[1]benzothiolo[2,3-b]pyridine
PubChem CID176644274
Molecular FormulaC31H17F2N3OS
Molecular Weight517.56 g/mol
Exact Mass517.11
IUPAC Name8-(1-dibenzofuran-4-yl-5-fluorobenzimidazol-2-yl)-2-fluoro-5-methyl-[1]benzothiolo[2,3-b]pyridine
SMILESCc1ccc(-c2nc3cc(F)ccc3n2-c2cccc3c2oc2ccccc23)c2sc3nc(F)ccc3c12
InChIInChI=1S/C31H17F2N3OS/c1-16-9-11-21(29-27(16)20-12-14-26(33)35-31(20)38-29)30-34-22-15-17(32)10-13-23(22)36(30)24-7-4-6-19-18-5-2-3-8-25(18)37-28(19)24/h2-15H,1H3
InChIKeyXREIDUSPSLTOAQ-UHFFFAOYSA-N
XLogP8.94
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.56
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

11-[1-(4,6-Diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-b]carbazole
CID 155158563
12-[1-(4,6-Diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-a]carbazole
CID 155158582
12-[1-(4,6-Diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-11-phenylindolo[2,3-a]carbazole
CID 155159490
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
14-[1-(4,6-Diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-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 155159534
5-Dibenzothiophen-2-yl-9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-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 155160010
2-Dibenzothiophen-2-yl-5-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-11-phenylindolo[3,2-b]carbazole
CID 155160159
18-[1-[2,6-Di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-17-methyl-4-(trifluoromethyl)-20-oxa-5-thia-3-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14(19),15,17-nonaene
CID 172126988
4-Methyl-5-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-8-phenyl-2-(trifluoromethyl)-[1]benzofuro[3,2-e][1,3]benzothiazole
CID 172136336
1-Dibenzothiophen-2-yl-2-[8-(3,5-difluorophenyl)dibenzofuran-4-yl]benzimidazole
CID 156657230
3-(8-Fluorodibenzofuran-4-yl)-2-(1-methyldibenzothiophen-4-yl)benzo[f]benzimidazole
CID 156657679

Frequently Asked Questions

What is the IUPAC name of 8-(1-dibenzofuran-4-yl-5-fluorobenzimidazol-2-yl)-2-fluoro-5-methyl-[1]benzothiolo[2,3-b]pyridine?
The IUPAC name of 8-(1-dibenzofuran-4-yl-5-fluorobenzimidazol-2-yl)-2-fluoro-5-methyl-[1]benzothiolo[2,3-b]pyridine (CID 176644274) is 8-(1-dibenzofuran-4-yl-5-fluorobenzimidazol-2-yl)-2-fluoro-5-methyl-[1]benzothiolo[2,3-b]pyridine.
What is the SMILES notation for 8-(1-dibenzofuran-4-yl-5-fluorobenzimidazol-2-yl)-2-fluoro-5-methyl-[1]benzothiolo[2,3-b]pyridine?
The canonical SMILES for 8-(1-dibenzofuran-4-yl-5-fluorobenzimidazol-2-yl)-2-fluoro-5-methyl-[1]benzothiolo[2,3-b]pyridine is Cc1ccc(-c2nc3cc(F)ccc3n2-c2cccc3c2oc2ccccc23)c2sc3nc(F)ccc3c12.
What is the InChIKey of 8-(1-dibenzofuran-4-yl-5-fluorobenzimidazol-2-yl)-2-fluoro-5-methyl-[1]benzothiolo[2,3-b]pyridine?
The InChIKey is XREIDUSPSLTOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17F2N3OS/c1-16-9-11-21(29-27(16)20-12-14-26(33)35-31(20)38-29)30-34-22-15-17(32)10-13-23(22)36(30)24-7-4-6-19-18-5-2-3-8-25(18)37-28(19)24/h2-15H,1H3.
What are the key properties of 8-(1-dibenzofuran-4-yl-5-fluorobenzimidazol-2-yl)-2-fluoro-5-methyl-[1]benzothiolo[2,3-b]pyridine?
8-(1-dibenzofuran-4-yl-5-fluorobenzimidazol-2-yl)-2-fluoro-5-methyl-[1]benzothiolo[2,3-b]pyridine has a molecular weight of 517.56 g/mol, XLogP of 8.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-dibenzofuran-4-yl-5-fluorobenzimidazol-2-yl)-2-fluoro-5-methyl-[1]benzothiolo[2,3-b]pyridine is sourced from PubChem (CID 176644274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).