5-[3-(2,3,5,6-tetraphenylphenyl)phenyl]-4,7-bis(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole

C51H37N3 — CID 140947900

IUPAC5-[3-(2,3,5,6-tetraphenylphenyl)phenyl]-4,7-bis(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole
SMILES[2H]C([2H])([2H])c1cccc2c1nc1n(-c3cccc(-c4c(-c5ccccc5)c(-c5ccccc5)cc(-c5ccccc5)c4-c4ccccc4)c3)c3c(C([2H])([2H])[2H])cccc3n21
InChIInChI=1S/C51H37N3/c1-34-18-15-30-44-49(34)52-51-53(50-35(2)19-16-31-45(50)54(44)51)41-29-17-28-40(32-41)48-46(38-24-11-5-12-25-38)42(36-20-7-3-8-21-36)33-43(37-22-9-4-10-23-37)47(48)39-26-13-6-14-27-39/h3-33H,1-2H3/i1D3,2D3
InChIKeyAFAJFRSQYNYQFQ-WFGJKAKNSA-N
MW697.91 g/mol
LogP13.38
Rot. Bonds8

About 5-[3-(2,3,5,6-tetraphenylphenyl)phenyl]-4,7-bis(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole

5-[3-(2,3,5,6-tetraphenylphenyl)phenyl]-4,7-bis(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole (PubChem CID 140947900) has the molecular formula C51H37N3 and a molecular weight of 697.91 g/mol. Its IUPAC name is 5-[3-(2,3,5,6-tetraphenylphenyl)phenyl]-4,7-bis(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name5-[3-(2,3,5,6-tetraphenylphenyl)phenyl]-4,7-bis(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole
PubChem CID140947900
Molecular FormulaC51H37N3
Molecular Weight697.91 g/mol
Exact Mass697.34
IUPAC Name5-[3-(2,3,5,6-tetraphenylphenyl)phenyl]-4,7-bis(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole
SMILES[2H]C([2H])([2H])c1cccc2c1nc1n(-c3cccc(-c4c(-c5ccccc5)c(-c5ccccc5)cc(-c5ccccc5)c4-c4ccccc4)c3)c3c(C([2H])([2H])[2H])cccc3n21
InChIInChI=1S/C51H37N3/c1-34-18-15-30-44-49(34)52-51-53(50-35(2)19-16-31-45(50)54(44)51)41-29-17-28-40(32-41)48-46(38-24-11-5-12-25-38)42(36-20-7-3-8-21-36)33-43(37-22-9-4-10-23-37)47(48)39-26-13-6-14-27-39/h3-33H,1-2H3/i1D3,2D3
InChIKeyAFAJFRSQYNYQFQ-WFGJKAKNSA-N
XLogP13.38
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.91
LogP ≤ 513.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-tetraphenylen-2-yl-4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole
CID 137364519
4-ethyl-6-tetraphenylen-2-ylbenzimidazolo[1,2-a]benzimidazole;4-methyl-6-(1,2,4,5-tetraphenylpyrrol-3-yl)benzimidazolo[1,2-a]benzimidazole;4-methyl-6-(1,4,5-triphenylimidazol-2-yl)benzimidazolo[1,2-a]benzimidazole;6-tetraphenylen-2-yl-4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole
CID 163510627
4-phenyl-6-(3-pyridin-2-ylphenyl)benzimidazolo[1,2-a]benzimidazole
CID 164845252
3,5-diphenyl-4-[3-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-1,2,4-triazole
CID 122647995
2-(5-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)-6-[11-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]tetraphenylen-2-yl]benzonitrile
CID 140961220
5-tert-butyl-4,7-diphenylbenzimidazolo[1,2-a]benzimidazole
CID 138463056
4-[(4,6-diphenylpyrimidin-2-yl)methyl]-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyrazin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyridin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole;4-(pyrimidin-2-ylmethyl)-6-[3-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole
CID 159308644
1-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-2-(trideuteriomethyl)benzimidazole
CID 169070288
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene
CID 129200603
(16S)-7,16-dimethyl-15-(2-methylphenyl)-11,17-diphenyl-2,9,11,15,17-pentazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(19),3,5,7,9,12,14(18)-heptaene
CID 165169198
2-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-5-phenyl-1,3,4-oxadiazole;2-(7-methylbenzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-5-phenyl-1,3,4-oxadiazole;2-(7-methylbenzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-5-[7-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzothiazol-4-yl]-1,3,4-oxadiazole
CID 163415364
2-[3-(1-deuteriocyclopentyl)-6-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazol-2-yl]-10-phenylpurino[7,8-a]benzimidazole
CID 140947859

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,3,5,6-tetraphenylphenyl)phenyl]-4,7-bis(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole?
The IUPAC name of 5-[3-(2,3,5,6-tetraphenylphenyl)phenyl]-4,7-bis(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole (CID 140947900) is 5-[3-(2,3,5,6-tetraphenylphenyl)phenyl]-4,7-bis(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole.
What is the SMILES notation for 5-[3-(2,3,5,6-tetraphenylphenyl)phenyl]-4,7-bis(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole?
The canonical SMILES for 5-[3-(2,3,5,6-tetraphenylphenyl)phenyl]-4,7-bis(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole is [2H]C([2H])([2H])c1cccc2c1nc1n(-c3cccc(-c4c(-c5ccccc5)c(-c5ccccc5)cc(-c5ccccc5)c4-c4ccccc4)c3)c3c(C([2H])([2H])[2H])cccc3n21.
What is the InChIKey of 5-[3-(2,3,5,6-tetraphenylphenyl)phenyl]-4,7-bis(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole?
The InChIKey is AFAJFRSQYNYQFQ-WFGJKAKNSA-N. The full InChI is InChI=1S/C51H37N3/c1-34-18-15-30-44-49(34)52-51-53(50-35(2)19-16-31-45(50)54(44)51)41-29-17-28-40(32-41)48-46(38-24-11-5-12-25-38)42(36-20-7-3-8-21-36)33-43(37-22-9-4-10-23-37)47(48)39-26-13-6-14-27-39/h3-33H,1-2H3/i1D3,2D3.
What are the key properties of 5-[3-(2,3,5,6-tetraphenylphenyl)phenyl]-4,7-bis(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole?
5-[3-(2,3,5,6-tetraphenylphenyl)phenyl]-4,7-bis(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole has a molecular weight of 697.91 g/mol, XLogP of 13.38, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,3,5,6-tetraphenylphenyl)phenyl]-4,7-bis(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 140947900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).