4-[3-(4-cyanophenyl)-2,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile

C68H42N4 — CID 138675017

IUPAC4-[3-(4-cyanophenyl)-2,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)cc(-c3ccc(C#N)cc3)c2-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)cc1
InChIInChI=1S/C68H42N4/c69-43-45-21-25-51(26-22-45)58-41-57(71-64-33-29-53(47-13-5-1-6-14-47)37-60(64)61-38-54(30-34-65(61)71)48-15-7-2-8-16-48)42-59(52-27-23-46(44-70)24-28-52)68(58)72-66-35-31-55(49-17-9-3-10-18-49)39-62(66)63-40-56(32-36-67(63)72)50-19-11-4-12-20-50/h1-42H
InChIKeyFTTKBJWFXBUOPA-UHFFFAOYSA-N
MW915.11 g/mol
LogP17.63
Rot. Bonds8

About 4-[3-(4-cyanophenyl)-2,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile

4-[3-(4-cyanophenyl)-2,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile (PubChem CID 138675017) has the molecular formula C68H42N4 and a molecular weight of 915.11 g/mol. Its IUPAC name is 4-[3-(4-cyanophenyl)-2,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(4-cyanophenyl)-2,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile
PubChem CID138675017
Molecular FormulaC68H42N4
Molecular Weight915.11 g/mol
Exact Mass914.34
IUPAC Name4-[3-(4-cyanophenyl)-2,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)cc(-c3ccc(C#N)cc3)c2-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)cc1
InChIInChI=1S/C68H42N4/c69-43-45-21-25-51(26-22-45)58-41-57(71-64-33-29-53(47-13-5-1-6-14-47)37-60(64)61-38-54(30-34-65(61)71)48-15-7-2-8-16-48)42-59(52-27-23-46(44-70)24-28-52)68(58)72-66-35-31-55(49-17-9-3-10-18-49)39-62(66)63-40-56(32-36-67(63)72)50-19-11-4-12-20-50/h1-42H
InChIKeyFTTKBJWFXBUOPA-UHFFFAOYSA-N
XLogP17.63
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.11
LogP ≤ 517.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]phenyl]benzonitrile
CID 118632433
4-[3-(4-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
CID 155446971
4-[4-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile
CID 129065173
4-[9-[2,6-bis(4-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 155446819
4-[3,5-bis(2,6-diphenylcarbazol-9-yl)phenyl]benzonitrile
CID 148822531
9-[4-(3,6-diphenylcarbazol-9-yl)-2,6-bis[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,6-diphenylcarbazole
CID 138701287
4-[3-(4-cyanophenyl)-2,4,6-tris(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile
CID 138675036
3-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-6,9-diphenylcarbazole;9-phenyl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole-3-carbonitrile
CID 159170044
4-[4-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile
CID 126747004
3-[9-[2,6-bis(4-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 155447249
4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-3-(4-cyanophenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
CID 155446448
4-[2,4,6-tri(carbazol-9-yl)-3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile
CID 155138603

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-cyanophenyl)-2,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile?
The IUPAC name of 4-[3-(4-cyanophenyl)-2,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile (CID 138675017) is 4-[3-(4-cyanophenyl)-2,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile.
What is the SMILES notation for 4-[3-(4-cyanophenyl)-2,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile?
The canonical SMILES for 4-[3-(4-cyanophenyl)-2,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile is N#Cc1ccc(-c2cc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)cc(-c3ccc(C#N)cc3)c2-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)cc1.
What is the InChIKey of 4-[3-(4-cyanophenyl)-2,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile?
The InChIKey is FTTKBJWFXBUOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H42N4/c69-43-45-21-25-51(26-22-45)58-41-57(71-64-33-29-53(47-13-5-1-6-14-47)37-60(64)61-38-54(30-34-65(61)71)48-15-7-2-8-16-48)42-59(52-27-23-46(44-70)24-28-52)68(58)72-66-35-31-55(49-17-9-3-10-18-49)39-62(66)63-40-56(32-36-67(63)72)50-19-11-4-12-20-50/h1-42H.
What are the key properties of 4-[3-(4-cyanophenyl)-2,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile?
4-[3-(4-cyanophenyl)-2,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile has a molecular weight of 915.11 g/mol, XLogP of 17.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-cyanophenyl)-2,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile is sourced from PubChem (CID 138675017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).