5-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-2-(2,6-dimethylphenyl)-3-[2-(2,6-dimethylphenyl)-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborol-5-yl]-1-phenyl-1,3,2-benzodiazaborole

C70H54B2N8 — CID 156622922

IUPAC5-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-2-(2,6-dimethylphenyl)-3-[2-(2,6-dimethylphenyl)-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborol-5-yl]-1-phenyl-1,3,2-benzodiazaborole
SMILESCc1cccc(C)c1B1N(c2ccccc2)c2ccc(-n3[c-][n+](-c4ccccc4-n4c5ccccc5c5ccccc54)c4ccccc43)cc2N1c1ccc2c(c1)N(c1ccccn1)B(c1c(C)cccc1C)N2c1ccccc1
InChIInChI=1S/C70H54B2N8/c1-48-23-21-24-49(2)69(48)71-77(52-27-7-5-8-28-52)64-42-40-54(74-47-75(61-36-16-15-35-60(61)74)62-37-17-18-38-63(62)76-58-33-13-11-31-56(58)57-32-12-14-34-59(57)76)45-66(64)79(71)55-41-43-65-67(46-55)80(68-39-19-20-44-73-68)72(70-50(3)25-22-26-51(70)4)78(65)53-29-9-6-10-30-53/h5-46H,1-4H3
InChIKeyUQZQIUKNYOSJFZ-UHFFFAOYSA-N
MW1028.88 g/mol
LogP14.80
Rot. Bonds9

About 5-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-2-(2,6-dimethylphenyl)-3-[2-(2,6-dimethylphenyl)-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborol-5-yl]-1-phenyl-1,3,2-benzodiazaborole

5-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-2-(2,6-dimethylphenyl)-3-[2-(2,6-dimethylphenyl)-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborol-5-yl]-1-phenyl-1,3,2-benzodiazaborole (PubChem CID 156622922) has the molecular formula C70H54B2N8 and a molecular weight of 1028.88 g/mol. Its IUPAC name is 5-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-2-(2,6-dimethylphenyl)-3-[2-(2,6-dimethylphenyl)-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborol-5-yl]-1-phenyl-1,3,2-benzodiazaborole.

Molecular Properties

Compound Name5-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-2-(2,6-dimethylphenyl)-3-[2-(2,6-dimethylphenyl)-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborol-5-yl]-1-phenyl-1,3,2-benzodiazaborole
PubChem CID156622922
Molecular FormulaC70H54B2N8
Molecular Weight1028.88 g/mol
Exact Mass1028.47
IUPAC Name5-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-2-(2,6-dimethylphenyl)-3-[2-(2,6-dimethylphenyl)-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborol-5-yl]-1-phenyl-1,3,2-benzodiazaborole
SMILESCc1cccc(C)c1B1N(c2ccccc2)c2ccc(-n3[c-][n+](-c4ccccc4-n4c5ccccc5c5ccccc54)c4ccccc43)cc2N1c1ccc2c(c1)N(c1ccccn1)B(c1c(C)cccc1C)N2c1ccccc1
InChIInChI=1S/C70H54B2N8/c1-48-23-21-24-49(2)69(48)71-77(52-27-7-5-8-28-52)64-42-40-54(74-47-75(61-36-16-15-35-60(61)74)62-37-17-18-38-63(62)76-58-33-13-11-31-56(58)57-32-12-14-34-59(57)76)45-66(64)79(71)55-41-43-65-67(46-55)80(68-39-19-20-44-73-68)72(70-50(3)25-22-26-51(70)4)78(65)53-29-9-6-10-30-53/h5-46H,1-4H3
InChIKeyUQZQIUKNYOSJFZ-UHFFFAOYSA-N
XLogP14.80
TPSA39.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001028.88
LogP ≤ 514.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-5-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-2-(2,6-dimethylphenyl)-1-phenyl-1,3,2-benzodiazaborole
CID 156623137
3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-2-(2,6-dimethylphenyl)-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-1-phenyl-1,3,2-benzodiazaborole
CID 156623113
3-(4-tert-butyl-2-pyridinyl)-5-[3-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-2-(2,6-dimethylphenyl)-1-phenyl-4H-1,3,2-benzodiazaborol-4-ide;platinum
CID 156623015
CID 156623203
CID 156623203
21-[3-[3-[3-(9-phenylcarbazol-1-yl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-14,19,21-triaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene
CID 156623193
3-[3-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-7-methylbenzimidazolo[1,2-a]benzimidazole
CID 159692417
9-phenyl-1-(3-phenyl-2H-benzimidazol-1-ium-2-id-1-yl)carbazole
CID 154594943
3-[3-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]phenyl]-1,2-diphenyl-[1,3,2]diazaborolo[4,5-b]pyridine
CID 156623276
2-(2,6-diphenylphenyl)-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborole
CID 174077120
CID 156622995
CID 156622995
27-[3-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-3-phenyl-20,25,27-triaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21(26),22,24-dodecaene
CID 166589328
3-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-2-(2,6-dimethylphenyl)-1-phenyl-[1,3,2]diazaborolo[4,5-b]pyridine;platinum(2+)
CID 156622844

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-2-(2,6-dimethylphenyl)-3-[2-(2,6-dimethylphenyl)-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborol-5-yl]-1-phenyl-1,3,2-benzodiazaborole?
The IUPAC name of 5-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-2-(2,6-dimethylphenyl)-3-[2-(2,6-dimethylphenyl)-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborol-5-yl]-1-phenyl-1,3,2-benzodiazaborole (CID 156622922) is 5-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-2-(2,6-dimethylphenyl)-3-[2-(2,6-dimethylphenyl)-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborol-5-yl]-1-phenyl-1,3,2-benzodiazaborole.
What is the SMILES notation for 5-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-2-(2,6-dimethylphenyl)-3-[2-(2,6-dimethylphenyl)-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborol-5-yl]-1-phenyl-1,3,2-benzodiazaborole?
The canonical SMILES for 5-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-2-(2,6-dimethylphenyl)-3-[2-(2,6-dimethylphenyl)-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborol-5-yl]-1-phenyl-1,3,2-benzodiazaborole is Cc1cccc(C)c1B1N(c2ccccc2)c2ccc(-n3[c-][n+](-c4ccccc4-n4c5ccccc5c5ccccc54)c4ccccc43)cc2N1c1ccc2c(c1)N(c1ccccn1)B(c1c(C)cccc1C)N2c1ccccc1.
What is the InChIKey of 5-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-2-(2,6-dimethylphenyl)-3-[2-(2,6-dimethylphenyl)-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborol-5-yl]-1-phenyl-1,3,2-benzodiazaborole?
The InChIKey is UQZQIUKNYOSJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H54B2N8/c1-48-23-21-24-49(2)69(48)71-77(52-27-7-5-8-28-52)64-42-40-54(74-47-75(61-36-16-15-35-60(61)74)62-37-17-18-38-63(62)76-58-33-13-11-31-56(58)57-32-12-14-34-59(57)76)45-66(64)79(71)55-41-43-65-67(46-55)80(68-39-19-20-44-73-68)72(70-50(3)25-22-26-51(70)4)78(65)53-29-9-6-10-30-53/h5-46H,1-4H3.
What are the key properties of 5-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-2-(2,6-dimethylphenyl)-3-[2-(2,6-dimethylphenyl)-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborol-5-yl]-1-phenyl-1,3,2-benzodiazaborole?
5-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-2-(2,6-dimethylphenyl)-3-[2-(2,6-dimethylphenyl)-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborol-5-yl]-1-phenyl-1,3,2-benzodiazaborole has a molecular weight of 1028.88 g/mol, XLogP of 14.80, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-2-(2,6-dimethylphenyl)-3-[2-(2,6-dimethylphenyl)-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborol-5-yl]-1-phenyl-1,3,2-benzodiazaborole is sourced from PubChem (CID 156622922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).