4-[3-(4-cyanophenyl)-2,4,6-tris(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile

C92H57N5 — CID 138675036

IUPAC4-[3-(4-cyanophenyl)-2,4,6-tris(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2c(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)cc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)c(-c3ccc(C#N)cc3)c2-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)cc1
InChIInChI=1S/C92H57N5/c93-58-60-31-35-68(36-32-60)90-88(95-82-45-39-70(62-19-7-1-8-20-62)51-76(82)77-52-71(40-46-83(77)95)63-21-9-2-10-22-63)57-89(96-84-47-41-72(64-23-11-3-12-24-64)53-78(84)79-54-73(42-48-85(79)96)65-25-13-4-14-26-65)91(69-37-33-61(59-94)34-38-69)92(90)97-86-49-43-74(66-27-15-5-16-28-66)55-80(86)81-56-75(44-50-87(81)97)67-29-17-6-18-30-67/h1-57H
InChIKeyCEHAARQUHFMQJO-UHFFFAOYSA-N
MW1232.50 g/mol
LogP24.06
Rot. Bonds11

About 4-[3-(4-cyanophenyl)-2,4,6-tris(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile

4-[3-(4-cyanophenyl)-2,4,6-tris(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile (PubChem CID 138675036) has the molecular formula C92H57N5 and a molecular weight of 1232.50 g/mol. Its IUPAC name is 4-[3-(4-cyanophenyl)-2,4,6-tris(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(4-cyanophenyl)-2,4,6-tris(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile
PubChem CID138675036
Molecular FormulaC92H57N5
Molecular Weight1232.50 g/mol
Exact Mass1231.46
IUPAC Name4-[3-(4-cyanophenyl)-2,4,6-tris(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2c(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)cc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)c(-c3ccc(C#N)cc3)c2-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)cc1
InChIInChI=1S/C92H57N5/c93-58-60-31-35-68(36-32-60)90-88(95-82-45-39-70(62-19-7-1-8-20-62)51-76(82)77-52-71(40-46-83(77)95)63-21-9-2-10-22-63)57-89(96-84-47-41-72(64-23-11-3-12-24-64)53-78(84)79-54-73(42-48-85(79)96)65-25-13-4-14-26-65)91(69-37-33-61(59-94)34-38-69)92(90)97-86-49-43-74(66-27-15-5-16-28-66)55-80(86)81-56-75(44-50-87(81)97)67-29-17-6-18-30-67/h1-57H
InChIKeyCEHAARQUHFMQJO-UHFFFAOYSA-N
XLogP24.06
TPSA62.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001232.50
LogP ≤ 524.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-bis[3,6-bis(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 147296748
3,5-bis[3,6-bis(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134321349
4-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]phenyl]benzonitrile
CID 118632433
4-[3,5-bis(3-phenylcarbazol-9-yl)-4-pyridinyl]benzonitrile
CID 146546484
3,5-bis(3,6-diphenylcarbazol-9-yl)-2,4,6-triphenylbenzonitrile
CID 137369312
4-[3-(4-cyanophenyl)-2,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile
CID 138675017
4-[2,4,6-tri(carbazol-9-yl)-3-(4-cyanophenyl)-5-phenylphenyl]benzonitrile
CID 135135987
4-[2,4,6-tri(carbazol-9-yl)-3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile
CID 155138603
4-[4-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile
CID 129065173
2,6-bis(2-carbazol-9-ylphenyl)-4-(3,6-diphenylcarbazol-9-yl)-3,5-diphenylbenzonitrile
CID 137368880
2-[3,6-bis(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134476269
3-[2,4,6-tri(carbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile
CID 146614802

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-cyanophenyl)-2,4,6-tris(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile?
The IUPAC name of 4-[3-(4-cyanophenyl)-2,4,6-tris(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile (CID 138675036) is 4-[3-(4-cyanophenyl)-2,4,6-tris(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile.
What is the SMILES notation for 4-[3-(4-cyanophenyl)-2,4,6-tris(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile?
The canonical SMILES for 4-[3-(4-cyanophenyl)-2,4,6-tris(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile is N#Cc1ccc(-c2c(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)cc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)c(-c3ccc(C#N)cc3)c2-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)cc1.
What is the InChIKey of 4-[3-(4-cyanophenyl)-2,4,6-tris(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile?
The InChIKey is CEHAARQUHFMQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H57N5/c93-58-60-31-35-68(36-32-60)90-88(95-82-45-39-70(62-19-7-1-8-20-62)51-76(82)77-52-71(40-46-83(77)95)63-21-9-2-10-22-63)57-89(96-84-47-41-72(64-23-11-3-12-24-64)53-78(84)79-54-73(42-48-85(79)96)65-25-13-4-14-26-65)91(69-37-33-61(59-94)34-38-69)92(90)97-86-49-43-74(66-27-15-5-16-28-66)55-80(86)81-56-75(44-50-87(81)97)67-29-17-6-18-30-67/h1-57H.
What are the key properties of 4-[3-(4-cyanophenyl)-2,4,6-tris(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile?
4-[3-(4-cyanophenyl)-2,4,6-tris(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile has a molecular weight of 1232.50 g/mol, XLogP of 24.06, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-cyanophenyl)-2,4,6-tris(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile is sourced from PubChem (CID 138675036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).