2,3,5,6-tetra(carbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile

C71H43N7 — CID 156678674

IUPAC2,3,5,6-tetra(carbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C71H43N7/c72-44-55-67(75-58-35-15-7-27-47(58)48-28-8-16-36-59(48)75)69(77-62-39-19-11-31-51(62)52-32-12-20-40-63(52)77)66(57-43-56(45-23-3-1-4-24-45)73-71(74-57)46-25-5-2-6-26-46)70(78-64-41-21-13-33-53(64)54-34-14-22-42-65(54)78)68(55)76-60-37-17-9-29-49(60)50-30-10-18-38-61(50)76/h1-43H
InChIKeyJRPYGPALAQJXJX-UHFFFAOYSA-N
MW994.17 g/mol
LogP17.74
Rot. Bonds7

About 2,3,5,6-tetra(carbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile

2,3,5,6-tetra(carbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile (PubChem CID 156678674) has the molecular formula C71H43N7 and a molecular weight of 994.17 g/mol. Its IUPAC name is 2,3,5,6-tetra(carbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile.

Molecular Properties

Compound Name2,3,5,6-tetra(carbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile
PubChem CID156678674
Molecular FormulaC71H43N7
Molecular Weight994.17 g/mol
Exact Mass993.36
IUPAC Name2,3,5,6-tetra(carbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C71H43N7/c72-44-55-67(75-58-35-15-7-27-47(58)48-28-8-16-36-59(48)75)69(77-62-39-19-11-31-51(62)52-32-12-20-40-63(52)77)66(57-43-56(45-23-3-1-4-24-45)73-71(74-57)46-25-5-2-6-26-46)70(78-64-41-21-13-33-53(64)54-34-14-22-42-65(54)78)68(55)76-60-37-17-9-29-49(60)50-30-10-18-38-61(50)76/h1-43H
InChIKeyJRPYGPALAQJXJX-UHFFFAOYSA-N
XLogP17.74
TPSA69.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500994.17
LogP ≤ 517.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(9-phenylcarbazol-3-yl)-9-[2,4,6-tri(carbazol-9-yl)-3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole
CID 155138334
4,5-di(carbazol-9-yl)-3,6-diphenylbenzene-1,2-dicarbonitrile
CID 154596882
3,5-bis(2,6-diphenylpyrimidin-4-yl)-4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
CID 138555506
2,3,5-tri(carbazol-9-yl)-6-(2,7-diphenylcarbazol-9-yl)-4-phenylbenzonitrile
CID 167015423
3,4,5-tri(carbazol-9-yl)-2,6-diphenylbenzonitrile
CID 139441874
2,5-di(carbazol-9-yl)-4,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 167015442
2,3,4,6-tetrakis(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 152950452
9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]carbazole-3-carbonitrile
CID 146281051
2,5-di(carbazol-9-yl)-3,6-bis(4,6-diphenylpyrimidin-2-yl)benzene-1,4-diamine
CID 146472248
2,6-di(carbazol-9-yl)-4-phenylpyridine-3,5-dicarbonitrile;2,4,5,6-tetra(carbazol-9-yl)benzene-1,3-dicarbonitrile;2,4,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 159171275
3,5-bis(2,6-diphenylpyrimidin-4-yl)-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile
CID 156511407
4-(3-carbazol-9-ylcarbazol-9-yl)-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 156511369

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetra(carbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile?
The IUPAC name of 2,3,5,6-tetra(carbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile (CID 156678674) is 2,3,5,6-tetra(carbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile.
What is the SMILES notation for 2,3,5,6-tetra(carbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile?
The canonical SMILES for 2,3,5,6-tetra(carbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile is N#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 2,3,5,6-tetra(carbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile?
The InChIKey is JRPYGPALAQJXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H43N7/c72-44-55-67(75-58-35-15-7-27-47(58)48-28-8-16-36-59(48)75)69(77-62-39-19-11-31-51(62)52-32-12-20-40-63(52)77)66(57-43-56(45-23-3-1-4-24-45)73-71(74-57)46-25-5-2-6-26-46)70(78-64-41-21-13-33-53(64)54-34-14-22-42-65(54)78)68(55)76-60-37-17-9-29-49(60)50-30-10-18-38-61(50)76/h1-43H.
What are the key properties of 2,3,5,6-tetra(carbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile?
2,3,5,6-tetra(carbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile has a molecular weight of 994.17 g/mol, XLogP of 17.74, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetra(carbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile is sourced from PubChem (CID 156678674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).