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

C78H61B3N6 — CID 158553268

IUPAC2-[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
SMILESCc1cccc2c1nc1n(-c3ccc4c(c3)-c3ccccc3-c3cc(-c5cc(B6N(c7ccccc7)B(c7ccccc7)N(c7ccccc7)B(c7ccccc7)N6c6ccccc6)ccc5C(C)(C)C)ccc3-c3ccccc3-4)c3ccccc3n21
InChIInChI=1S/C78H61B3N6/c1-54-27-26-44-75-76(54)82-77-83(73-42-24-25-43-74(73)84(75)77)62-47-49-68-64-39-21-20-38-63(64)67-48-45-55(51-70(67)65-40-22-23-41-66(65)71(68)53-62)69-52-58(46-50-72(69)78(2,3)4)81-86(60-34-16-8-17-35-60)79(56-28-10-5-11-29-56)85(59-32-14-7-15-33-59)80(57-30-12-6-13-31-57)87(81)61-36-18-9-19-37-61/h5-53H,1-4H3/b67-63-,68-64-,70-65-,71-66-
InChIKeyCZONQUIZRPFHNG-HTAKHXQNSA-N
MW1114.82 g/mol
LogP16.71
Rot. Bonds8

About 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

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 (PubChem CID 158553268) has the molecular formula C78H61B3N6 and a molecular weight of 1114.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID158553268
Molecular FormulaC78H61B3N6
Molecular Weight1114.82 g/mol
Exact Mass1114.52
IUPAC Name2-[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
SMILESCc1cccc2c1nc1n(-c3ccc4c(c3)-c3ccccc3-c3cc(-c5cc(B6N(c7ccccc7)B(c7ccccc7)N(c7ccccc7)B(c7ccccc7)N6c6ccccc6)ccc5C(C)(C)C)ccc3-c3ccccc3-4)c3ccccc3n21
InChIInChI=1S/C78H61B3N6/c1-54-27-26-44-75-76(54)82-77-83(73-42-24-25-43-74(73)84(75)77)62-47-49-68-64-39-21-20-38-63(64)67-48-45-55(51-70(67)65-40-22-23-41-66(65)71(68)53-62)69-52-58(46-50-72(69)78(2,3)4)81-86(60-34-16-8-17-35-60)79(56-28-10-5-11-29-56)85(59-32-14-7-15-33-59)80(57-30-12-6-13-31-57)87(81)61-36-18-9-19-37-61/h5-53H,1-4H3/b67-63-,68-64-,70-65-,71-66-
InChIKeyCZONQUIZRPFHNG-HTAKHXQNSA-N
XLogP16.71
TPSA31.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001114.82
LogP ≤ 516.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

6-tetraphenylen-2-yl-4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole
CID 137364519
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
6-[9,9-dimethyl-7-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)xanthen-2-yl]-4-methylbenzimidazolo[1,2-a]benzimidazole
CID 157127428
(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
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-methyl-6-[3-[4-(4,4,4-trifluoro-3,3-dimethylbutyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole
CID 157370253
4-phenyl-6-(3-pyridin-2-ylphenyl)benzimidazolo[1,2-a]benzimidazole
CID 164845252
4-[9-(4-dibenzofuran-4-ylphenyl)carbazol-3-yl]-6-phenylbenzimidazolo[1,2-a]benzimidazole
CID 140923359
3-tert-butyl-4-[3-(2,3,4,5,6-pentakis-phenyl-1,3,5,2,4,6-triazatriborinan-1-yl)phenyl]benzimidazolo[2,1-b][1,3]benzoxazole
CID 140961097
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
4-(pyrimidin-4-ylmethyl)-6-tetraphenylen-2-ylbenzimidazolo[1,2-a]benzimidazole
CID 158873227

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc2c1nc1n(-c3ccc4c(c3)-c3ccccc3-c3cc(-c5cc(B6N(c7ccccc7)B(c7ccccc7)N(c7ccccc7)B(c7ccccc7)N6c6ccccc6)ccc5C(C)(C)C)ccc3-c3ccccc3-4)c3ccccc3n21.
What is the InChIKey of 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?
The InChIKey is CZONQUIZRPFHNG-HTAKHXQNSA-N. The full InChI is InChI=1S/C78H61B3N6/c1-54-27-26-44-75-76(54)82-77-83(73-42-24-25-43-74(73)84(75)77)62-47-49-68-64-39-21-20-38-63(64)67-48-45-55(51-70(67)65-40-22-23-41-66(65)71(68)53-62)69-52-58(46-50-72(69)78(2,3)4)81-86(60-34-16-8-17-35-60)79(56-28-10-5-11-29-56)85(59-32-14-7-15-33-59)80(57-30-12-6-13-31-57)87(81)61-36-18-9-19-37-61/h5-53H,1-4H3/b67-63-,68-64-,70-65-,71-66-.
What are the key properties of 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?
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 has a molecular weight of 1114.82 g/mol, XLogP of 16.71, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158553268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).