8-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-3-(3,5-difluorophenyl)-[1]benzofuro[2,3-b]pyridine

C36H19F2N3OS — CID 156669067

IUPAC8-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-3-(3,5-difluorophenyl)-[1]benzofuro[2,3-b]pyridine
SMILESFc1cc(F)cc(-c2cnc3oc4c(-c5nc6ccccc6n5-c5ccc6sc7ccccc7c6c5)cccc4c3c2)c1
InChIInChI=1S/C36H19F2N3OS/c37-22-14-20(15-23(38)17-22)21-16-29-26-7-5-8-27(34(26)42-36(29)39-19-21)35-40-30-9-2-3-10-31(30)41(35)24-12-13-33-28(18-24)25-6-1-4-11-32(25)43-33/h1-19H
InChIKeySKRQYSLLMWXNTM-UHFFFAOYSA-N
MW579.63 g/mol
LogP10.30
Rot. Bonds3

About 8-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-3-(3,5-difluorophenyl)-[1]benzofuro[2,3-b]pyridine

8-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-3-(3,5-difluorophenyl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 156669067) has the molecular formula C36H19F2N3OS and a molecular weight of 579.63 g/mol. Its IUPAC name is 8-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-3-(3,5-difluorophenyl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name8-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-3-(3,5-difluorophenyl)-[1]benzofuro[2,3-b]pyridine
PubChem CID156669067
Molecular FormulaC36H19F2N3OS
Molecular Weight579.63 g/mol
Exact Mass579.12
IUPAC Name8-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-3-(3,5-difluorophenyl)-[1]benzofuro[2,3-b]pyridine
SMILESFc1cc(F)cc(-c2cnc3oc4c(-c5nc6ccccc6n5-c5ccc6sc7ccccc7c6c5)cccc4c3c2)c1
InChIInChI=1S/C36H19F2N3OS/c37-22-14-20(15-23(38)17-22)21-16-29-26-7-5-8-27(34(26)42-36(29)39-19-21)35-40-30-9-2-3-10-31(30)41(35)24-12-13-33-28(18-24)25-6-1-4-11-32(25)43-33/h1-19H
InChIKeySKRQYSLLMWXNTM-UHFFFAOYSA-N
XLogP10.30
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.63
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-[2-(3-Fluorophenyl)-3-pyridinyl]dibenzothiophen-3-yl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine
CID 138519456
2-[6-[2-(3-Fluorophenyl)-3-pyridinyl]dibenzothiophen-4-yl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine
CID 138519725
2-[6-[2-(3-Fluorophenyl)-3-pyridinyl]dibenzothiophen-1-yl]-4-phenyl-6-(6-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 149135658
8-[1-(2,6-Diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2,5-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 153464811
2-[2-[6-[4-(2,3,4,5,6-Pentafluorophenyl)-6-[6-(2-phenylphenyl)dibenzofuran-4-yl]-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]isoindole
CID 155096654
2-(6-Dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium
CID 164849420
6-[3-Fluoro-7-methyl-6-(1-methyl-3-phenylimidazol-1-ium-2-yl)dibenzofuran-4-yl]-[1]benzofuro[2,3-b]pyridine
CID 164849703
[22-Dibenzothiophen-2-yl-7-(3,5-difluorophenyl)-1',2'-dimethylspiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
CID 167356195
1-(1-Benzofuran-2-yl)-2-[3-(1-benzofuran-2-yl)-6-methyl-2-(trifluoromethyl)-1-benzothiophen-5-yl]-3-methylbenzimidazol-3-ium
CID 169300939
1-(1-Benzofuran-2-yl)-3-methyl-2-[6-methyl-3-pyridin-4-yl-2-(trifluoromethyl)-1-benzothiophen-5-yl]benzimidazol-3-ium
CID 169300961
[11-Dibenzothiophen-2-yl-19-(3,5-difluorophenyl)-3-methylidene-15-oxa-11-aza-4,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-4(12),5,7,9,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane
CID 174080572
9-[3-[Fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene
CID 140952187

Frequently Asked Questions

What is the IUPAC name of 8-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-3-(3,5-difluorophenyl)-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 8-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-3-(3,5-difluorophenyl)-[1]benzofuro[2,3-b]pyridine (CID 156669067) is 8-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-3-(3,5-difluorophenyl)-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 8-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-3-(3,5-difluorophenyl)-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 8-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-3-(3,5-difluorophenyl)-[1]benzofuro[2,3-b]pyridine is Fc1cc(F)cc(-c2cnc3oc4c(-c5nc6ccccc6n5-c5ccc6sc7ccccc7c6c5)cccc4c3c2)c1.
What is the InChIKey of 8-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-3-(3,5-difluorophenyl)-[1]benzofuro[2,3-b]pyridine?
The InChIKey is SKRQYSLLMWXNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H19F2N3OS/c37-22-14-20(15-23(38)17-22)21-16-29-26-7-5-8-27(34(26)42-36(29)39-19-21)35-40-30-9-2-3-10-31(30)41(35)24-12-13-33-28(18-24)25-6-1-4-11-32(25)43-33/h1-19H.
What are the key properties of 8-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-3-(3,5-difluorophenyl)-[1]benzofuro[2,3-b]pyridine?
8-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-3-(3,5-difluorophenyl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 579.63 g/mol, XLogP of 10.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-3-(3,5-difluorophenyl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 156669067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).