3-[3,5-bis(trideuteriomethyl)phenyl]-8-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-[1]benzothiolo[2,3-b]pyridine

C38H25N3S2 — CID 156670632

IUPAC3-[3,5-bis(trideuteriomethyl)phenyl]-8-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-[1]benzothiolo[2,3-b]pyridine
SMILES[2H]C([2H])([2H])c1cc(-c2cnc3sc4c(-c5nc6ccccc6n5-c5ccc6sc7ccccc7c6c5)cccc4c3c2)cc(C([2H])([2H])[2H])c1
InChIInChI=1S/C38H25N3S2/c1-22-16-23(2)18-24(17-22)25-19-31-28-9-7-10-29(36(28)43-38(31)39-21-25)37-40-32-11-4-5-12-33(32)41(37)26-14-15-35-30(20-26)27-8-3-6-13-34(27)42-35/h3-21H,1-2H3/i1D3,2D3
InChIKeyLDGKJFCFRLOJEZ-WFGJKAKNSA-N
MW593.81 g/mol
LogP11.11
Rot. Bonds5

About 3-[3,5-bis(trideuteriomethyl)phenyl]-8-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-[1]benzothiolo[2,3-b]pyridine

3-[3,5-bis(trideuteriomethyl)phenyl]-8-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-[1]benzothiolo[2,3-b]pyridine (PubChem CID 156670632) has the molecular formula C38H25N3S2 and a molecular weight of 593.81 g/mol. Its IUPAC name is 3-[3,5-bis(trideuteriomethyl)phenyl]-8-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-[1]benzothiolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[3,5-bis(trideuteriomethyl)phenyl]-8-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-[1]benzothiolo[2,3-b]pyridine
PubChem CID156670632
Molecular FormulaC38H25N3S2
Molecular Weight593.81 g/mol
Exact Mass593.19
IUPAC Name3-[3,5-bis(trideuteriomethyl)phenyl]-8-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-[1]benzothiolo[2,3-b]pyridine
SMILES[2H]C([2H])([2H])c1cc(-c2cnc3sc4c(-c5nc6ccccc6n5-c5ccc6sc7ccccc7c6c5)cccc4c3c2)cc(C([2H])([2H])[2H])c1
InChIInChI=1S/C38H25N3S2/c1-22-16-23(2)18-24(17-22)25-19-31-28-9-7-10-29(36(28)43-38(31)39-21-25)37-40-32-11-4-5-12-33(32)41(37)26-14-15-35-30(20-26)27-8-3-6-13-34(27)42-35/h3-21H,1-2H3/i1D3,2D3
InChIKeyLDGKJFCFRLOJEZ-WFGJKAKNSA-N
XLogP11.11
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.81
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-dibenzothiophen-2-yl-2-[8-(3,5-difluorophenyl)dibenzothiophen-4-yl]benzimidazole
CID 156659016
3-[3,5-bis(trideuteriomethyl)phenyl]-8-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156670631
1-dibenzothiophen-2-yl-2-(6-fluoro-8-phenyldibenzothiophen-4-yl)benzimidazole
CID 156657787
2-naphtho[2,3-b][1]benzothiol-4-yl-1-phenylbenzimidazole
CID 170532031
2-[4-[6-[3-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1-phenylbenzimidazole
CID 155356641
1-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-2-(trideuteriomethyl)benzimidazole
CID 169071972
2-(4-dibenzothiophen-4-yl-2-ethylphenyl)-1-phenylbenzimidazole
CID 58309530
6-[3,5-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline;6-[3,5-di(dibenzothiophen-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline;6-[3,5-di(dibenzothiophen-4-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 159111019
1-(2-tert-butyl-6-phenylphenyl)-2-dibenzothiophen-4-ylbenzimidazole
CID 156657290
2-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazine;1-[4-[4-(4-dibenzothiophen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzimidazole;2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-(4-triphenylen-2-ylphenyl)-1,3,5-triazine
CID 160884959
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
8-[1-(2,4-diethyldibenzothiophen-3-yl)benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine
CID 176756470

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trideuteriomethyl)phenyl]-8-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-[1]benzothiolo[2,3-b]pyridine?
The IUPAC name of 3-[3,5-bis(trideuteriomethyl)phenyl]-8-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-[1]benzothiolo[2,3-b]pyridine (CID 156670632) is 3-[3,5-bis(trideuteriomethyl)phenyl]-8-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-[1]benzothiolo[2,3-b]pyridine.
What is the SMILES notation for 3-[3,5-bis(trideuteriomethyl)phenyl]-8-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-[1]benzothiolo[2,3-b]pyridine?
The canonical SMILES for 3-[3,5-bis(trideuteriomethyl)phenyl]-8-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-[1]benzothiolo[2,3-b]pyridine is [2H]C([2H])([2H])c1cc(-c2cnc3sc4c(-c5nc6ccccc6n5-c5ccc6sc7ccccc7c6c5)cccc4c3c2)cc(C([2H])([2H])[2H])c1.
What is the InChIKey of 3-[3,5-bis(trideuteriomethyl)phenyl]-8-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-[1]benzothiolo[2,3-b]pyridine?
The InChIKey is LDGKJFCFRLOJEZ-WFGJKAKNSA-N. The full InChI is InChI=1S/C38H25N3S2/c1-22-16-23(2)18-24(17-22)25-19-31-28-9-7-10-29(36(28)43-38(31)39-21-25)37-40-32-11-4-5-12-33(32)41(37)26-14-15-35-30(20-26)27-8-3-6-13-34(27)42-35/h3-21H,1-2H3/i1D3,2D3.
What are the key properties of 3-[3,5-bis(trideuteriomethyl)phenyl]-8-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-[1]benzothiolo[2,3-b]pyridine?
3-[3,5-bis(trideuteriomethyl)phenyl]-8-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-[1]benzothiolo[2,3-b]pyridine has a molecular weight of 593.81 g/mol, XLogP of 11.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trideuteriomethyl)phenyl]-8-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-[1]benzothiolo[2,3-b]pyridine is sourced from PubChem (CID 156670632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).