2,6-di(carbazol-9-yl)-3,5-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile

C81H49N9 — CID 155178332

IUPAC2,6-di(carbazol-9-yl)-3,5-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccc(-c4ccccc4)cc3n3c4cc(-c5ccccc5)ccc4nc23)cc(-n2c3ccc(-c4ccccc4)cc3n3c4cc(-c5ccccc5)ccc4nc23)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C81H49N9/c82-50-63-78(85-66-33-17-13-29-59(66)60-30-14-18-34-67(60)85)76(87-70-43-39-57(53-25-9-3-10-26-53)47-74(70)89-72-45-55(51-21-5-1-6-22-51)37-41-64(72)83-80(87)89)49-77(79(63)86-68-35-19-15-31-61(68)62-32-16-20-36-69(62)86)88-71-44-40-58(54-27-11-4-12-28-54)48-75(71)90-73-46-56(52-23-7-2-8-24-52)38-42-65(73)84-81(88)90/h1-49H
InChIKeyCWMQPSXZXUOMJF-UHFFFAOYSA-N
MW1148.35 g/mol
LogP19.91
Rot. Bonds8

About 2,6-di(carbazol-9-yl)-3,5-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile

2,6-di(carbazol-9-yl)-3,5-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile (PubChem CID 155178332) has the molecular formula C81H49N9 and a molecular weight of 1148.35 g/mol. Its IUPAC name is 2,6-di(carbazol-9-yl)-3,5-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile.

Molecular Properties

Compound Name2,6-di(carbazol-9-yl)-3,5-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile
PubChem CID155178332
Molecular FormulaC81H49N9
Molecular Weight1148.35 g/mol
Exact Mass1147.41
IUPAC Name2,6-di(carbazol-9-yl)-3,5-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccc(-c4ccccc4)cc3n3c4cc(-c5ccccc5)ccc4nc23)cc(-n2c3ccc(-c4ccccc4)cc3n3c4cc(-c5ccccc5)ccc4nc23)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C81H49N9/c82-50-63-78(85-66-33-17-13-29-59(66)60-30-14-18-34-67(60)85)76(87-70-43-39-57(53-25-9-3-10-26-53)47-74(70)89-72-45-55(51-21-5-1-6-22-51)37-41-64(72)83-80(87)89)49-77(79(63)86-68-35-19-15-31-61(68)62-32-16-20-36-69(62)86)88-71-44-40-58(54-27-11-4-12-28-54)48-75(71)90-73-46-56(52-23-7-2-8-24-52)38-42-65(73)84-81(88)90/h1-49H
InChIKeyCWMQPSXZXUOMJF-UHFFFAOYSA-N
XLogP19.91
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001148.35
LogP ≤ 519.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-carbazol-9-yl-3,5-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-6-phenylbenzonitrile
CID 155178334
2,6-di(carbazol-9-yl)-3,5-bis(5,9-diphenylbenzimidazolo[1,2-a]benzimidazol-2-yl)benzonitrile
CID 155178240
3,5-bis(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile
CID 155178235
3-(3-tert-butyl-6-propan-2-ylcarbazol-9-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile
CID 167381573
2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-3,5-diphenylbenzonitrile;3,5-diphenyl-2,6-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 160926602
5-(3,6-ditert-butylcarbazol-9-yl)-2-(3,6-ditert-butyl-9H-fluoren-9-yl)-3,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile
CID 167382636
3,5-bis(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile;3-(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-5-phenylbenzonitrile;5-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-3-isocyano-4-phenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole
CID 160698068
5-[4-carbazol-9-yl-3-(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-2-methyl-6-phenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole
CID 167403626
5-[2,4-bis(3,6-ditert-butylcarbazol-9-yl)-5-(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)-3-methylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole
CID 167403966
2,6-bis(5,9-diphenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3,5-diphenylbenzonitrile
CID 155178346
3,5-bis(5,9-diphenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-2,6-diphenylbenzonitrile;2-carbazol-9-yl-3,5-bis(5,9-diphenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-6-phenylbenzonitrile;3-carbazol-9-yl-2,6-bis(5,9-diphenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-5-phenylbenzonitrile;2-[2,4-di(carbazol-9-yl)-5-(5,9-diphenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3-isocyanophenyl]-5,9-diphenylbenzimidazolo[1,2-a]benzimidazole;2-[4,6-di(carbazol-9-yl)-3-(5,9-diphenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-2-isocyanophenyl]-5,9-diphenylbenzimidazolo[1,2-a]benzimidazole
CID 159931387
2-carbazol-9-yl-3-(2,5-diphenylbenzimidazolo[1,2-a]benzimidazol-9-yl)-5-(2,5-diphenylbenzotriazolo[1,2-a]benzotriazol-6-ium-10-yl)-6-phenylbenzonitrile
CID 169076229

Frequently Asked Questions

What is the IUPAC name of 2,6-di(carbazol-9-yl)-3,5-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile?
The IUPAC name of 2,6-di(carbazol-9-yl)-3,5-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile (CID 155178332) is 2,6-di(carbazol-9-yl)-3,5-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile.
What is the SMILES notation for 2,6-di(carbazol-9-yl)-3,5-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile?
The canonical SMILES for 2,6-di(carbazol-9-yl)-3,5-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile is N#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccc(-c4ccccc4)cc3n3c4cc(-c5ccccc5)ccc4nc23)cc(-n2c3ccc(-c4ccccc4)cc3n3c4cc(-c5ccccc5)ccc4nc23)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 2,6-di(carbazol-9-yl)-3,5-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile?
The InChIKey is CWMQPSXZXUOMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H49N9/c82-50-63-78(85-66-33-17-13-29-59(66)60-30-14-18-34-67(60)85)76(87-70-43-39-57(53-25-9-3-10-26-53)47-74(70)89-72-45-55(51-21-5-1-6-22-51)37-41-64(72)83-80(87)89)49-77(79(63)86-68-35-19-15-31-61(68)62-32-16-20-36-69(62)86)88-71-44-40-58(54-27-11-4-12-28-54)48-75(71)90-73-46-56(52-23-7-2-8-24-52)38-42-65(73)84-81(88)90/h1-49H.
What are the key properties of 2,6-di(carbazol-9-yl)-3,5-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile?
2,6-di(carbazol-9-yl)-3,5-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile has a molecular weight of 1148.35 g/mol, XLogP of 19.91, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-di(carbazol-9-yl)-3,5-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile is sourced from PubChem (CID 155178332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).