9-fluoro-4-[3-(1-methyldibenzofuran-4-yl)benzo[f]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]quinoline

C39H22FN3OS — CID 176644435

IUPAC9-fluoro-4-[3-(1-methyldibenzofuran-4-yl)benzo[f]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]quinoline
SMILESCc1ccc(-n2c(-c3cccc4c3sc3nc5ccc(F)cc5cc34)nc3cc4ccccc4cc32)c2oc3ccccc3c12
InChIInChI=1S/C39H22FN3OS/c1-21-13-16-32(36-35(21)27-9-4-5-12-34(27)44-36)43-33-20-23-8-3-2-7-22(23)19-31(33)41-38(43)28-11-6-10-26-29-18-24-17-25(40)14-15-30(24)42-39(29)45-37(26)28/h2-20H,1H3
InChIKeyXUQLOIFDDQQCIE-UHFFFAOYSA-N
MW599.69 g/mol
LogP11.11
Rot. Bonds2

About 9-fluoro-4-[3-(1-methyldibenzofuran-4-yl)benzo[f]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]quinoline

9-fluoro-4-[3-(1-methyldibenzofuran-4-yl)benzo[f]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]quinoline (PubChem CID 176644435) has the molecular formula C39H22FN3OS and a molecular weight of 599.69 g/mol. Its IUPAC name is 9-fluoro-4-[3-(1-methyldibenzofuran-4-yl)benzo[f]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]quinoline.

Molecular Properties

Compound Name9-fluoro-4-[3-(1-methyldibenzofuran-4-yl)benzo[f]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]quinoline
PubChem CID176644435
Molecular FormulaC39H22FN3OS
Molecular Weight599.69 g/mol
Exact Mass599.15
IUPAC Name9-fluoro-4-[3-(1-methyldibenzofuran-4-yl)benzo[f]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]quinoline
SMILESCc1ccc(-n2c(-c3cccc4c3sc3nc5ccc(F)cc5cc34)nc3cc4ccccc4cc32)c2oc3ccccc3c12
InChIInChI=1S/C39H22FN3OS/c1-21-13-16-32(36-35(21)27-9-4-5-12-34(27)44-36)43-33-20-23-8-3-2-7-22(23)19-31(33)41-38(43)28-11-6-10-26-29-18-24-17-25(40)14-15-30(24)42-39(29)45-37(26)28/h2-20H,1H3
InChIKeyXUQLOIFDDQQCIE-UHFFFAOYSA-N
XLogP11.11
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.69
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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 9-fluoro-4-[3-(1-methyldibenzofuran-4-yl)benzo[f]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]quinoline?
The IUPAC name of 9-fluoro-4-[3-(1-methyldibenzofuran-4-yl)benzo[f]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]quinoline (CID 176644435) is 9-fluoro-4-[3-(1-methyldibenzofuran-4-yl)benzo[f]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]quinoline.
What is the SMILES notation for 9-fluoro-4-[3-(1-methyldibenzofuran-4-yl)benzo[f]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]quinoline?
The canonical SMILES for 9-fluoro-4-[3-(1-methyldibenzofuran-4-yl)benzo[f]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]quinoline is Cc1ccc(-n2c(-c3cccc4c3sc3nc5ccc(F)cc5cc34)nc3cc4ccccc4cc32)c2oc3ccccc3c12.
What is the InChIKey of 9-fluoro-4-[3-(1-methyldibenzofuran-4-yl)benzo[f]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]quinoline?
The InChIKey is XUQLOIFDDQQCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22FN3OS/c1-21-13-16-32(36-35(21)27-9-4-5-12-34(27)44-36)43-33-20-23-8-3-2-7-22(23)19-31(33)41-38(43)28-11-6-10-26-29-18-24-17-25(40)14-15-30(24)42-39(29)45-37(26)28/h2-20H,1H3.
What are the key properties of 9-fluoro-4-[3-(1-methyldibenzofuran-4-yl)benzo[f]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]quinoline?
9-fluoro-4-[3-(1-methyldibenzofuran-4-yl)benzo[f]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]quinoline has a molecular weight of 599.69 g/mol, XLogP of 11.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-4-[3-(1-methyldibenzofuran-4-yl)benzo[f]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]quinoline is sourced from PubChem (CID 176644435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).