8-[1-(4-phenyldibenzofuran-1-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine

C37H23N3OS — CID 176756373

IUPAC8-[1-(4-phenyldibenzofuran-1-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine
SMILES[2H]C([2H])([2H])c1ccc2c(n1)sc1c(-c3nc4ccccc4n3-c3ccc(-c4ccccc4)c4oc5ccccc5c34)cccc12
InChIInChI=1S/C37H23N3OS/c1-22-18-19-26-25-13-9-14-28(35(25)42-37(26)38-22)36-39-29-15-6-7-16-30(29)40(36)31-21-20-24(23-10-3-2-4-11-23)34-33(31)27-12-5-8-17-32(27)41-34/h2-21H,1H3/i1D3
InChIKeyMDYCZBYPDNXXIY-FIBGUPNXSA-N
MW560.70 g/mol
LogP10.33
Rot. Bonds4

About 8-[1-(4-phenyldibenzofuran-1-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine

8-[1-(4-phenyldibenzofuran-1-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine (PubChem CID 176756373) has the molecular formula C37H23N3OS and a molecular weight of 560.70 g/mol. Its IUPAC name is 8-[1-(4-phenyldibenzofuran-1-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine.

Molecular Properties

Compound Name8-[1-(4-phenyldibenzofuran-1-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine
PubChem CID176756373
Molecular FormulaC37H23N3OS
Molecular Weight560.70 g/mol
Exact Mass560.18
IUPAC Name8-[1-(4-phenyldibenzofuran-1-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine
SMILES[2H]C([2H])([2H])c1ccc2c(n1)sc1c(-c3nc4ccccc4n3-c3ccc(-c4ccccc4)c4oc5ccccc5c34)cccc12
InChIInChI=1S/C37H23N3OS/c1-22-18-19-26-25-13-9-14-28(35(25)42-37(26)38-22)36-39-29-15-6-7-16-30(29)40(36)31-21-20-24(23-10-3-2-4-11-23)34-33(31)27-12-5-8-17-32(27)41-34/h2-21H,1H3/i1D3
InChIKeyMDYCZBYPDNXXIY-FIBGUPNXSA-N
XLogP10.33
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.70
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-[1-(2-tert-butyl-6-phenylphenyl)benzimidazol-2-yl]-2-methyl-[1]benzothiolo[2,3-b]pyridine
CID 156670264
1-dibenzofuran-4-yl-2-[1-[4-(trideuteriomethyl)phenyl]dibenzofuran-4-yl]benzimidazole
CID 156657603
2-(1-fluorodibenzofuran-4-yl)-1-(2-phenylphenyl)benzimidazole
CID 156659191
8-[1-(2,4-diethyldibenzothiophen-3-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine
CID 176756470
2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine;1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-2-phenylbenzimidazole;2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 165030562
11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-7-phenylbenzo[a]carbazole
CID 164847928
8-(1-ethylbenzimidazol-2-yl)-2-methyl-5-phenyl-[1]benzothiolo[2,3-b]pyridine
CID 156668502
8-[1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-[4-(trideuteriomethyl)phenyl]-[1]benzothiolo[2,3-b]pyridine
CID 156669015
5-[4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]benzo[b]carbazole
CID 166699331
1-(2,6-diphenylphenyl)-2-[5-[4-(trideuteriomethyl)phenyl]naphtho[2,1-b][1]benzothiol-8-yl]benzimidazole
CID 156658284
2-[6-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyldibenzothiophen-4-yl]-1-phenylbenzimidazole
CID 146513460
2-phenyl-7-[4-phenyl-6-[1-(11-phenylindolo[2,3-a]carbazol-12-yl)dibenzofuran-4-yl]-1,3,5-triazin-2-yl]-1,3-benzoxazole
CID 166583360

Frequently Asked Questions

What is the IUPAC name of 8-[1-(4-phenyldibenzofuran-1-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine?
The IUPAC name of 8-[1-(4-phenyldibenzofuran-1-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine (CID 176756373) is 8-[1-(4-phenyldibenzofuran-1-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine.
What is the SMILES notation for 8-[1-(4-phenyldibenzofuran-1-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine?
The canonical SMILES for 8-[1-(4-phenyldibenzofuran-1-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine is [2H]C([2H])([2H])c1ccc2c(n1)sc1c(-c3nc4ccccc4n3-c3ccc(-c4ccccc4)c4oc5ccccc5c34)cccc12.
What is the InChIKey of 8-[1-(4-phenyldibenzofuran-1-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine?
The InChIKey is MDYCZBYPDNXXIY-FIBGUPNXSA-N. The full InChI is InChI=1S/C37H23N3OS/c1-22-18-19-26-25-13-9-14-28(35(25)42-37(26)38-22)36-39-29-15-6-7-16-30(29)40(36)31-21-20-24(23-10-3-2-4-11-23)34-33(31)27-12-5-8-17-32(27)41-34/h2-21H,1H3/i1D3.
What are the key properties of 8-[1-(4-phenyldibenzofuran-1-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine?
8-[1-(4-phenyldibenzofuran-1-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine has a molecular weight of 560.70 g/mol, XLogP of 10.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(4-phenyldibenzofuran-1-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine is sourced from PubChem (CID 176756373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).