4-[5-(4-cyanophenyl)-2,4-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-3-phenylphenyl]benzonitrile

C98H58N8 — CID 151871982

IUPAC4-[5-(4-cyanophenyl)-2,4-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-3-phenylphenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccc(C#N)cc3)c(-n3c4cc(-n5c6ccccc6c6ccccc65)ccc4c4ccc(-n5c6ccccc6c6ccccc65)cc43)c(-c3ccccc3)c2-n2c3cc(-n4c5ccccc5c5ccccc54)ccc3c3ccc(-n4c5ccccc5c5ccccc54)cc32)cc1
InChIInChI=1S/C98H58N8/c99-59-61-38-42-63(43-39-61)82-58-83(64-44-40-62(60-100)41-45-64)98(106-94-56-68(103-88-34-16-8-26-74(88)75-27-9-17-35-89(75)103)48-52-80(94)81-53-49-69(57-95(81)106)104-90-36-18-10-28-76(90)77-29-11-19-37-91(77)104)96(65-20-2-1-3-21-65)97(82)105-92-54-66(101-84-30-12-4-22-70(84)71-23-5-13-31-85(71)101)46-50-78(92)79-51-47-67(55-93(79)105)102-86-32-14-6-24-72(86)73-25-7-15-33-87(73)102/h1-58H
InChIKeySMWOQYHBJSNGCH-UHFFFAOYSA-N
MW1347.60 g/mol
LogP25.01
Rot. Bonds9

About 4-[5-(4-cyanophenyl)-2,4-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-3-phenylphenyl]benzonitrile

4-[5-(4-cyanophenyl)-2,4-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-3-phenylphenyl]benzonitrile (PubChem CID 151871982) has the molecular formula C98H58N8 and a molecular weight of 1347.60 g/mol. Its IUPAC name is 4-[5-(4-cyanophenyl)-2,4-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-3-phenylphenyl]benzonitrile.

Molecular Properties

Compound Name4-[5-(4-cyanophenyl)-2,4-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-3-phenylphenyl]benzonitrile
PubChem CID151871982
Molecular FormulaC98H58N8
Molecular Weight1347.60 g/mol
Exact Mass1346.48
IUPAC Name4-[5-(4-cyanophenyl)-2,4-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-3-phenylphenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccc(C#N)cc3)c(-n3c4cc(-n5c6ccccc6c6ccccc65)ccc4c4ccc(-n5c6ccccc6c6ccccc65)cc43)c(-c3ccccc3)c2-n2c3cc(-n4c5ccccc5c5ccccc54)ccc3c3ccc(-n4c5ccccc5c5ccccc54)cc32)cc1
InChIInChI=1S/C98H58N8/c99-59-61-38-42-63(43-39-61)82-58-83(64-44-40-62(60-100)41-45-64)98(106-94-56-68(103-88-34-16-8-26-74(88)75-27-9-17-35-89(75)103)48-52-80(94)81-53-49-69(57-95(81)106)104-90-36-18-10-28-76(90)77-29-11-19-37-91(77)104)96(65-20-2-1-3-21-65)97(82)105-92-54-66(101-84-30-12-4-22-70(84)71-23-5-13-31-85(71)101)46-50-78(92)79-51-47-67(55-93(79)105)102-86-32-14-6-24-72(86)73-25-7-15-33-87(73)102/h1-58H
InChIKeySMWOQYHBJSNGCH-UHFFFAOYSA-N
XLogP25.01
TPSA77.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001347.60
LogP ≤ 525.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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-carbazol-9-ylcarbazol-9-yl)phenyl]benzonitrile
CID 155138269
4-[3-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-2-phenylphenyl]benzonitrile
CID 138675154
4-[3-(4-cyanophenyl)-5-[2,7-di(carbazol-9-yl)carbazol-9-yl]phenyl]benzonitrile
CID 150999428
5-[2,4,6-tri(carbazol-9-yl)-3,5-diphenylphenyl]benzene-1,3-dicarbonitrile
CID 135135988
4-[2,4,6-tri(carbazol-9-yl)-3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile
CID 155138603
4-[2-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]phenyl]benzonitrile
CID 138708456
4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)-5-(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile
CID 146562295
7-carbazol-9-yl-9-[2-(4-carbazol-9-ylphenyl)-5-cyanophenyl]carbazole-3-carbonitrile
CID 154958797
9-[4-(4-carbazol-9-ylphenyl)-2,3,5,6-tetraphenylphenyl]carbazole
CID 89408652
4-[4-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile
CID 129065173
4-carbazol-9-yl-5-[4-(10-phenylanthracen-9-yl)phenyl]benzene-1,3-dicarbonitrile
CID 167336451

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-cyanophenyl)-2,4-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-3-phenylphenyl]benzonitrile?
The IUPAC name of 4-[5-(4-cyanophenyl)-2,4-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-3-phenylphenyl]benzonitrile (CID 151871982) is 4-[5-(4-cyanophenyl)-2,4-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-3-phenylphenyl]benzonitrile.
What is the SMILES notation for 4-[5-(4-cyanophenyl)-2,4-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-3-phenylphenyl]benzonitrile?
The canonical SMILES for 4-[5-(4-cyanophenyl)-2,4-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-3-phenylphenyl]benzonitrile is N#Cc1ccc(-c2cc(-c3ccc(C#N)cc3)c(-n3c4cc(-n5c6ccccc6c6ccccc65)ccc4c4ccc(-n5c6ccccc6c6ccccc65)cc43)c(-c3ccccc3)c2-n2c3cc(-n4c5ccccc5c5ccccc54)ccc3c3ccc(-n4c5ccccc5c5ccccc54)cc32)cc1.
What is the InChIKey of 4-[5-(4-cyanophenyl)-2,4-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-3-phenylphenyl]benzonitrile?
The InChIKey is SMWOQYHBJSNGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H58N8/c99-59-61-38-42-63(43-39-61)82-58-83(64-44-40-62(60-100)41-45-64)98(106-94-56-68(103-88-34-16-8-26-74(88)75-27-9-17-35-89(75)103)48-52-80(94)81-53-49-69(57-95(81)106)104-90-36-18-10-28-76(90)77-29-11-19-37-91(77)104)96(65-20-2-1-3-21-65)97(82)105-92-54-66(101-84-30-12-4-22-70(84)71-23-5-13-31-85(71)101)46-50-78(92)79-51-47-67(55-93(79)105)102-86-32-14-6-24-72(86)73-25-7-15-33-87(73)102/h1-58H.
What are the key properties of 4-[5-(4-cyanophenyl)-2,4-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-3-phenylphenyl]benzonitrile?
4-[5-(4-cyanophenyl)-2,4-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-3-phenylphenyl]benzonitrile has a molecular weight of 1347.60 g/mol, XLogP of 25.01, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-cyanophenyl)-2,4-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-3-phenylphenyl]benzonitrile is sourced from PubChem (CID 151871982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).