3-(8-fluorodibenzofuran-4-yl)-2-(1-methyldibenzothiophen-4-yl)benzo[f]benzimidazole

C36H21FN2OS — CID 156657679

IUPAC3-(8-fluorodibenzofuran-4-yl)-2-(1-methyldibenzothiophen-4-yl)benzo[f]benzimidazole
SMILESCc1ccc(-c2nc3cc4ccccc4cc3n2-c2cccc3c2oc2ccc(F)cc23)c2sc3ccccc3c12
InChIInChI=1S/C36H21FN2OS/c1-20-13-15-26(35-33(20)25-9-4-5-12-32(25)41-35)36-38-28-17-21-7-2-3-8-22(21)18-30(28)39(36)29-11-6-10-24-27-19-23(37)14-16-31(27)40-34(24)29/h2-19H,1H3
InChIKeyXZVKLWYDIBKWME-UHFFFAOYSA-N
MW548.64 g/mol
LogP10.56
Rot. Bonds2

About 3-(8-fluorodibenzofuran-4-yl)-2-(1-methyldibenzothiophen-4-yl)benzo[f]benzimidazole

3-(8-fluorodibenzofuran-4-yl)-2-(1-methyldibenzothiophen-4-yl)benzo[f]benzimidazole (PubChem CID 156657679) has the molecular formula C36H21FN2OS and a molecular weight of 548.64 g/mol. Its IUPAC name is 3-(8-fluorodibenzofuran-4-yl)-2-(1-methyldibenzothiophen-4-yl)benzo[f]benzimidazole.

Molecular Properties

Compound Name3-(8-fluorodibenzofuran-4-yl)-2-(1-methyldibenzothiophen-4-yl)benzo[f]benzimidazole
PubChem CID156657679
Molecular FormulaC36H21FN2OS
Molecular Weight548.64 g/mol
Exact Mass548.14
IUPAC Name3-(8-fluorodibenzofuran-4-yl)-2-(1-methyldibenzothiophen-4-yl)benzo[f]benzimidazole
SMILESCc1ccc(-c2nc3cc4ccccc4cc3n2-c2cccc3c2oc2ccc(F)cc23)c2sc3ccccc3c12
InChIInChI=1S/C36H21FN2OS/c1-20-13-15-26(35-33(20)25-9-4-5-12-32(25)41-35)36-38-28-17-21-7-2-3-8-22(21)18-30(28)39(36)29-11-6-10-24-27-19-23(37)14-16-31(27)40-34(24)29/h2-19H,1H3
InChIKeyXZVKLWYDIBKWME-UHFFFAOYSA-N
XLogP10.56
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.64
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[2-(4-Fluorophenyl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 132080931
3-[4-[2-(4-Fluorophenyl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,18(27),19,21,23,25-dodecaene
CID 134549901
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
27-[1-(4,6-Diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-18-phenyl-9-thia-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 155160005
18-[1-(4,6-Diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-27-phenyl-9-thia-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 155160006
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]-7-phenylindolo[2,3-b]carbazole
CID 155160015

Frequently Asked Questions

What is the IUPAC name of 3-(8-fluorodibenzofuran-4-yl)-2-(1-methyldibenzothiophen-4-yl)benzo[f]benzimidazole?
The IUPAC name of 3-(8-fluorodibenzofuran-4-yl)-2-(1-methyldibenzothiophen-4-yl)benzo[f]benzimidazole (CID 156657679) is 3-(8-fluorodibenzofuran-4-yl)-2-(1-methyldibenzothiophen-4-yl)benzo[f]benzimidazole.
What is the SMILES notation for 3-(8-fluorodibenzofuran-4-yl)-2-(1-methyldibenzothiophen-4-yl)benzo[f]benzimidazole?
The canonical SMILES for 3-(8-fluorodibenzofuran-4-yl)-2-(1-methyldibenzothiophen-4-yl)benzo[f]benzimidazole is Cc1ccc(-c2nc3cc4ccccc4cc3n2-c2cccc3c2oc2ccc(F)cc23)c2sc3ccccc3c12.
What is the InChIKey of 3-(8-fluorodibenzofuran-4-yl)-2-(1-methyldibenzothiophen-4-yl)benzo[f]benzimidazole?
The InChIKey is XZVKLWYDIBKWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21FN2OS/c1-20-13-15-26(35-33(20)25-9-4-5-12-32(25)41-35)36-38-28-17-21-7-2-3-8-22(21)18-30(28)39(36)29-11-6-10-24-27-19-23(37)14-16-31(27)40-34(24)29/h2-19H,1H3.
What are the key properties of 3-(8-fluorodibenzofuran-4-yl)-2-(1-methyldibenzothiophen-4-yl)benzo[f]benzimidazole?
3-(8-fluorodibenzofuran-4-yl)-2-(1-methyldibenzothiophen-4-yl)benzo[f]benzimidazole has a molecular weight of 548.64 g/mol, XLogP of 10.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-fluorodibenzofuran-4-yl)-2-(1-methyldibenzothiophen-4-yl)benzo[f]benzimidazole is sourced from PubChem (CID 156657679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).