6-tetraphenylen-2-yl-4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole

C38H25N3 — CID 137364519

IUPAC6-tetraphenylen-2-yl-4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole
SMILES[2H]C([2H])([2H])c1cccc2c1nc1n(-c3ccc4c(c3)-c3ccccc3-c3ccccc3-c3ccccc3-4)c3ccccc3n21
InChIInChI=1S/C38H25N3/c1-24-11-10-20-36-37(24)39-38-40(34-18-8-9-19-35(34)41(36)38)25-21-22-32-30-16-5-4-14-28(30)26-12-2-3-13-27(26)29-15-6-7-17-31(29)33(32)23-25/h2-23H,1H3/b28-26-,29-27-,32-30-,33-31-/i1D3
InChIKeyWAJRXGVGSGEOET-FPLBAYRRSA-N
MW526.66 g/mol
LogP9.72
Rot. Bonds2

About 6-tetraphenylen-2-yl-4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole

6-tetraphenylen-2-yl-4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole (PubChem CID 137364519) has the molecular formula C38H25N3 and a molecular weight of 526.66 g/mol. Its IUPAC name is 6-tetraphenylen-2-yl-4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name6-tetraphenylen-2-yl-4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole
PubChem CID137364519
Molecular FormulaC38H25N3
Molecular Weight526.66 g/mol
Exact Mass526.22
IUPAC Name6-tetraphenylen-2-yl-4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole
SMILES[2H]C([2H])([2H])c1cccc2c1nc1n(-c3ccc4c(c3)-c3ccccc3-c3ccccc3-c3ccccc3-4)c3ccccc3n21
InChIInChI=1S/C38H25N3/c1-24-11-10-20-36-37(24)39-38-40(34-18-8-9-19-35(34)41(36)38)25-21-22-32-30-16-5-4-14-28(30)26-12-2-3-13-27(26)29-15-6-7-17-31(29)33(32)23-25/h2-23H,1H3/b28-26-,29-27-,32-30-,33-31-/i1D3
InChIKeyWAJRXGVGSGEOET-FPLBAYRRSA-N
XLogP9.72
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.66
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
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-(pyrimidin-4-ylmethyl)-6-tetraphenylen-2-ylbenzimidazolo[1,2-a]benzimidazole
CID 158873227
5-[3-(2,3,5,6-tetraphenylphenyl)phenyl]-4,7-bis(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole
CID 140947900
2-[4-tert-butyl-3-[11-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)tetraphenylen-2-yl]phenyl]-1,3,4,5,6-pentakis-phenyl-1,3,5,2,4,6-triazatriborinane
CID 158553268
5-methyl-3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-5-(trideuteriomethyl)-7-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]-[1,4]benzoxasilino[2,3-b]pyridine
CID 160861635
6-[9,9-dimethyl-7-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)xanthen-2-yl]-4-methylbenzimidazolo[1,2-a]benzimidazole
CID 157127428
11-(benzimidazolo[1,2-a]benzimidazol-5-yl)tetraphenylene-2-carbonitrile
CID 140920414
4-methyl-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-10,10'-spirobi[benzo[b][1,4]benzothiasiline]-7-yl]benzimidazolo[1,2-a]benzimidazole
CID 158092786
6-[4-(2,3-dimethylphenyl)-6-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-1,3,5-triazin-2-yl]-4-methylbenzimidazolo[1,2-a]benzimidazole
CID 170295075
[9,9-bis(trideuteriomethyl)xanthen-4-yl]-diphenyl-[4-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]silane
CID 168793001
[10,10-bis(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]benzo[b][1,4]benzoxasilin-4-yl]-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-diphenylsilane
CID 167413430

Frequently Asked Questions

What is the IUPAC name of 6-tetraphenylen-2-yl-4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole?
The IUPAC name of 6-tetraphenylen-2-yl-4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole (CID 137364519) is 6-tetraphenylen-2-yl-4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole.
What is the SMILES notation for 6-tetraphenylen-2-yl-4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole?
The canonical SMILES for 6-tetraphenylen-2-yl-4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole is [2H]C([2H])([2H])c1cccc2c1nc1n(-c3ccc4c(c3)-c3ccccc3-c3ccccc3-c3ccccc3-4)c3ccccc3n21.
What is the InChIKey of 6-tetraphenylen-2-yl-4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole?
The InChIKey is WAJRXGVGSGEOET-FPLBAYRRSA-N. The full InChI is InChI=1S/C38H25N3/c1-24-11-10-20-36-37(24)39-38-40(34-18-8-9-19-35(34)41(36)38)25-21-22-32-30-16-5-4-14-28(30)26-12-2-3-13-27(26)29-15-6-7-17-31(29)33(32)23-25/h2-23H,1H3/b28-26-,29-27-,32-30-,33-31-/i1D3.
What are the key properties of 6-tetraphenylen-2-yl-4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole?
6-tetraphenylen-2-yl-4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole has a molecular weight of 526.66 g/mol, XLogP of 9.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tetraphenylen-2-yl-4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 137364519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).