8-[3-(2,4-dimethyldibenzofuran-3-yl)benzo[f]benzimidazol-2-yl]-5-fluoro-2-propan-2-yl-[1]benzothiolo[2,3-b]pyridine

C39H28FN3OS — CID 176644022

IUPAC8-[3-(2,4-dimethyldibenzofuran-3-yl)benzo[f]benzimidazol-2-yl]-5-fluoro-2-propan-2-yl-[1]benzothiolo[2,3-b]pyridine
SMILESCc1cc2c(oc3ccccc32)c(C)c1-n1c(-c2ccc(F)c3c2sc2nc(C(C)C)ccc23)nc2cc3ccccc3cc21
InChIInChI=1S/C39H28FN3OS/c1-20(2)30-16-14-26-34-29(40)15-13-27(37(34)45-39(26)42-30)38-41-31-18-23-9-5-6-10-24(23)19-32(31)43(38)35-21(3)17-28-25-11-7-8-12-33(25)44-36(28)22(35)4/h5-20H,1-4H3
InChIKeyCRLQKGDGJRCOMN-UHFFFAOYSA-N
MW605.74 g/mol
LogP11.39
Rot. Bonds3

About 8-[3-(2,4-dimethyldibenzofuran-3-yl)benzo[f]benzimidazol-2-yl]-5-fluoro-2-propan-2-yl-[1]benzothiolo[2,3-b]pyridine

8-[3-(2,4-dimethyldibenzofuran-3-yl)benzo[f]benzimidazol-2-yl]-5-fluoro-2-propan-2-yl-[1]benzothiolo[2,3-b]pyridine (PubChem CID 176644022) has the molecular formula C39H28FN3OS and a molecular weight of 605.74 g/mol. Its IUPAC name is 8-[3-(2,4-dimethyldibenzofuran-3-yl)benzo[f]benzimidazol-2-yl]-5-fluoro-2-propan-2-yl-[1]benzothiolo[2,3-b]pyridine.

Molecular Properties

Compound Name8-[3-(2,4-dimethyldibenzofuran-3-yl)benzo[f]benzimidazol-2-yl]-5-fluoro-2-propan-2-yl-[1]benzothiolo[2,3-b]pyridine
PubChem CID176644022
Molecular FormulaC39H28FN3OS
Molecular Weight605.74 g/mol
Exact Mass605.19
IUPAC Name8-[3-(2,4-dimethyldibenzofuran-3-yl)benzo[f]benzimidazol-2-yl]-5-fluoro-2-propan-2-yl-[1]benzothiolo[2,3-b]pyridine
SMILESCc1cc2c(oc3ccccc32)c(C)c1-n1c(-c2ccc(F)c3c2sc2nc(C(C)C)ccc23)nc2cc3ccccc3cc21
InChIInChI=1S/C39H28FN3OS/c1-20(2)30-16-14-26-34-29(40)15-13-27(37(34)45-39(26)42-30)38-41-31-18-23-9-5-6-10-24(23)19-32(31)43(38)35-21(3)17-28-25-11-7-8-12-33(25)44-36(28)22(35)4/h5-20H,1-4H3
InChIKeyCRLQKGDGJRCOMN-UHFFFAOYSA-N
XLogP11.39
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.74
LogP ≤ 511.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-[3-(2,4-dimethyldibenzofuran-3-yl)benzo[f]benzimidazol-2-yl]-5-fluoro-2-propan-2-yl-[1]benzothiolo[2,3-b]pyridine with MolForge

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Related Compounds

5-[4-(6-Fluoro-2-phenylbenzimidazol-1-yl)phenyl]-[1]benzofuro[3,2-c]carbazole
CID 90324675
5-[4-[2-Phenyl-6-(trifluoromethyl)benzimidazol-1-yl]phenyl]-[1]benzofuro[3,2-c]carbazole
CID 90327196
7-[4-(3,5-Difluorophenyl)-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-10-phenyl-[1]benzofuro[2,3-b]carbazole
CID 117827087
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
9-[3-Carbazol-9-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-fluorodibenzofuran-4-yl]carbazole
CID 153300029
9-[3-Carbazol-9-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-fluorodibenzofuran-4-yl]carbazole
CID 153300118
9-[3-Carbazol-9-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-fluorodibenzofuran-4-yl]carbazole
CID 153300143
11-[4-(4,6-Diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-b]carbazole
CID 155158578
12-[4-(4,6-Diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-a]carbazole
CID 155158580
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
12-[4-(4,6-Diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-11-phenylindolo[2,3-a]carbazole
CID 155159488
5-[4-(4,6-Diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-c]carbazole
CID 155159514

Frequently Asked Questions

What is the IUPAC name of 8-[3-(2,4-dimethyldibenzofuran-3-yl)benzo[f]benzimidazol-2-yl]-5-fluoro-2-propan-2-yl-[1]benzothiolo[2,3-b]pyridine?
The IUPAC name of 8-[3-(2,4-dimethyldibenzofuran-3-yl)benzo[f]benzimidazol-2-yl]-5-fluoro-2-propan-2-yl-[1]benzothiolo[2,3-b]pyridine (CID 176644022) is 8-[3-(2,4-dimethyldibenzofuran-3-yl)benzo[f]benzimidazol-2-yl]-5-fluoro-2-propan-2-yl-[1]benzothiolo[2,3-b]pyridine.
What is the SMILES notation for 8-[3-(2,4-dimethyldibenzofuran-3-yl)benzo[f]benzimidazol-2-yl]-5-fluoro-2-propan-2-yl-[1]benzothiolo[2,3-b]pyridine?
The canonical SMILES for 8-[3-(2,4-dimethyldibenzofuran-3-yl)benzo[f]benzimidazol-2-yl]-5-fluoro-2-propan-2-yl-[1]benzothiolo[2,3-b]pyridine is Cc1cc2c(oc3ccccc32)c(C)c1-n1c(-c2ccc(F)c3c2sc2nc(C(C)C)ccc23)nc2cc3ccccc3cc21.
What is the InChIKey of 8-[3-(2,4-dimethyldibenzofuran-3-yl)benzo[f]benzimidazol-2-yl]-5-fluoro-2-propan-2-yl-[1]benzothiolo[2,3-b]pyridine?
The InChIKey is CRLQKGDGJRCOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28FN3OS/c1-20(2)30-16-14-26-34-29(40)15-13-27(37(34)45-39(26)42-30)38-41-31-18-23-9-5-6-10-24(23)19-32(31)43(38)35-21(3)17-28-25-11-7-8-12-33(25)44-36(28)22(35)4/h5-20H,1-4H3.
What are the key properties of 8-[3-(2,4-dimethyldibenzofuran-3-yl)benzo[f]benzimidazol-2-yl]-5-fluoro-2-propan-2-yl-[1]benzothiolo[2,3-b]pyridine?
8-[3-(2,4-dimethyldibenzofuran-3-yl)benzo[f]benzimidazol-2-yl]-5-fluoro-2-propan-2-yl-[1]benzothiolo[2,3-b]pyridine has a molecular weight of 605.74 g/mol, XLogP of 11.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(2,4-dimethyldibenzofuran-3-yl)benzo[f]benzimidazol-2-yl]-5-fluoro-2-propan-2-yl-[1]benzothiolo[2,3-b]pyridine is sourced from PubChem (CID 176644022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).