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

C35H27N3S2 — CID 176756470

IUPAC8-[1-(2,4-diethyldibenzothiophen-3-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine
SMILES[2H]C([2H])([2H])c1ccc2c(n1)sc1c(-c3nc4ccccc4n3-c3c(CC)cc4c(sc5ccccc54)c3CC)cccc12
InChIInChI=1S/C35H27N3S2/c1-4-21-19-27-23-11-6-9-16-30(23)39-32(27)22(5-2)31(21)38-29-15-8-7-14-28(29)37-34(38)26-13-10-12-24-25-18-17-20(3)36-35(25)40-33(24)26/h6-19H,4-5H2,1-3H3/i3D3
InChIKeyKWHGGVMBOCDIRE-HPRDVNIFSA-N
MW556.77 g/mol
LogP10.26
Rot. Bonds5

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

8-[1-(2,4-diethyldibenzothiophen-3-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine (PubChem CID 176756470) has the molecular formula C35H27N3S2 and a molecular weight of 556.77 g/mol. Its IUPAC name is 8-[1-(2,4-diethyldibenzothiophen-3-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine.

Molecular Properties

Compound Name8-[1-(2,4-diethyldibenzothiophen-3-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine
PubChem CID176756470
Molecular FormulaC35H27N3S2
Molecular Weight556.77 g/mol
Exact Mass556.18
IUPAC Name8-[1-(2,4-diethyldibenzothiophen-3-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine
SMILES[2H]C([2H])([2H])c1ccc2c(n1)sc1c(-c3nc4ccccc4n3-c3c(CC)cc4c(sc5ccccc54)c3CC)cccc12
InChIInChI=1S/C35H27N3S2/c1-4-21-19-27-23-11-6-9-16-30(23)39-32(27)22(5-2)31(21)38-29-15-8-7-14-28(29)37-34(38)26-13-10-12-24-25-18-17-20(3)36-35(25)40-33(24)26/h6-19H,4-5H2,1-3H3/i3D3
InChIKeyKWHGGVMBOCDIRE-HPRDVNIFSA-N
XLogP10.26
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.77
LogP ≤ 510.26
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
2-(4-dibenzothiophen-4-yl-2-ethylphenyl)-1-phenylbenzimidazole
CID 58309530
8-[1-(4-phenyldibenzofuran-1-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine
CID 176756373
1-(2-tert-butyl-6-phenylphenyl)-2-dibenzothiophen-4-ylbenzimidazole
CID 156657290
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
3-[3,5-bis(trideuteriomethyl)phenyl]-8-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-[1]benzothiolo[2,3-b]pyridine
CID 156670632
1-(2,6-diphenylphenyl)-2-[5-[4-(trideuteriomethyl)phenyl]naphtho[2,1-b][1]benzothiol-8-yl]benzimidazole
CID 156658284
1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[17-(trideuteriomethyl)-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),15,17,20-decaen-8-yl]benzimidazole
CID 176814821
9-dibenzothiophen-4-yl-8-(2,6-dimethyl-4-phenylphenyl)naphtho[1,2-f]benzimidazole
CID 156657666
2-naphtho[2,3-b][1]benzothiol-4-yl-1-phenylbenzimidazole
CID 170532031
5-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4,6-bis(2-ethylphenyl)-2-methylphenyl]-[1]benzothiolo[3,2-c]carbazole
CID 139553252
1-(4-tert-butyl-2-phenyl-6-propan-2-ylphenyl)-2-(7-methyldibenzothiophen-4-yl)benzimidazole
CID 171435785

Frequently Asked Questions

What is the IUPAC name of 8-[1-(2,4-diethyldibenzothiophen-3-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine?
The IUPAC name of 8-[1-(2,4-diethyldibenzothiophen-3-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine (CID 176756470) is 8-[1-(2,4-diethyldibenzothiophen-3-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine.
What is the SMILES notation for 8-[1-(2,4-diethyldibenzothiophen-3-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine?
The canonical SMILES for 8-[1-(2,4-diethyldibenzothiophen-3-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine is [2H]C([2H])([2H])c1ccc2c(n1)sc1c(-c3nc4ccccc4n3-c3c(CC)cc4c(sc5ccccc54)c3CC)cccc12.
What is the InChIKey of 8-[1-(2,4-diethyldibenzothiophen-3-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine?
The InChIKey is KWHGGVMBOCDIRE-HPRDVNIFSA-N. The full InChI is InChI=1S/C35H27N3S2/c1-4-21-19-27-23-11-6-9-16-30(23)39-32(27)22(5-2)31(21)38-29-15-8-7-14-28(29)37-34(38)26-13-10-12-24-25-18-17-20(3)36-35(25)40-33(24)26/h6-19H,4-5H2,1-3H3/i3D3.
What are the key properties of 8-[1-(2,4-diethyldibenzothiophen-3-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine?
8-[1-(2,4-diethyldibenzothiophen-3-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine has a molecular weight of 556.77 g/mol, XLogP of 10.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(2,4-diethyldibenzothiophen-3-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine is sourced from PubChem (CID 176756470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).