4-[3,4,5-tri(carbazol-9-yl)phenyl]benzonitrile

C49H30N4 — CID 129312949

IUPAC4-[3,4,5-tri(carbazol-9-yl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)c2)cc1
InChIInChI=1S/C49H30N4/c50-31-32-25-27-33(28-26-32)34-29-47(51-41-19-7-1-13-35(41)36-14-2-8-20-42(36)51)49(53-45-23-11-5-17-39(45)40-18-6-12-24-46(40)53)48(30-34)52-43-21-9-3-15-37(43)38-16-4-10-22-44(38)52/h1-30H
InChIKeyOAJQVKHYWRIMAQ-UHFFFAOYSA-N
MW674.81 g/mol
LogP12.52
Rot. Bonds4

About 4-[3,4,5-tri(carbazol-9-yl)phenyl]benzonitrile

4-[3,4,5-tri(carbazol-9-yl)phenyl]benzonitrile (PubChem CID 129312949) has the molecular formula C49H30N4 and a molecular weight of 674.81 g/mol. Its IUPAC name is 4-[3,4,5-tri(carbazol-9-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3,4,5-tri(carbazol-9-yl)phenyl]benzonitrile
PubChem CID129312949
Molecular FormulaC49H30N4
Molecular Weight674.81 g/mol
Exact Mass674.25
IUPAC Name4-[3,4,5-tri(carbazol-9-yl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)c2)cc1
InChIInChI=1S/C49H30N4/c50-31-32-25-27-33(28-26-32)34-29-47(51-41-19-7-1-13-35(41)36-14-2-8-20-42(36)51)49(53-45-23-11-5-17-39(45)40-18-6-12-24-46(40)53)48(30-34)52-43-21-9-3-15-37(43)38-16-4-10-22-44(38)52/h1-30H
InChIKeyOAJQVKHYWRIMAQ-UHFFFAOYSA-N
XLogP12.52
TPSA38.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.81
LogP ≤ 512.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2,4,6-tri(carbazol-9-yl)-3-(4-cyanophenyl)-5-phenylphenyl]benzonitrile
CID 135135987
4-[3-(4-cyanophenyl)-5-[2,7-di(carbazol-9-yl)carbazol-9-yl]phenyl]benzonitrile
CID 150999428
2,6-bis[3-(4-cyanophenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
CID 134301953
4-[4-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile
CID 129065173
4-[2,4,6-tri(carbazol-9-yl)-3,5-bis(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzonitrile
CID 155138269
4-[4-[2-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile
CID 153301946
4-[3,5-bis(3-phenylcarbazol-9-yl)-4-pyridinyl]benzonitrile
CID 146546484
4-[3-(4-cyanophenyl)-2,4,6-tris(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile
CID 138675036
5-[9-[2-cyano-5-(3,5-dicyanophenyl)-3-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 139538914
4-[3-(2-carbazol-9-ylphenyl)carbazol-9-yl]-3-[2-[3-(2-carbazol-9-ylphenyl)carbazol-9-yl]-5-cyanophenyl]benzonitrile
CID 164743889
4-[3-[2,6-di(carbazol-9-yl)-4-pyridinyl]phenyl]benzonitrile
CID 121312512
9-[3-[4-(2-carbazol-9-ylphenyl)phenyl]-5-cyanophenyl]carbazole-2-carbonitrile
CID 155080823

Frequently Asked Questions

What is the IUPAC name of 4-[3,4,5-tri(carbazol-9-yl)phenyl]benzonitrile?
The IUPAC name of 4-[3,4,5-tri(carbazol-9-yl)phenyl]benzonitrile (CID 129312949) is 4-[3,4,5-tri(carbazol-9-yl)phenyl]benzonitrile.
What is the SMILES notation for 4-[3,4,5-tri(carbazol-9-yl)phenyl]benzonitrile?
The canonical SMILES for 4-[3,4,5-tri(carbazol-9-yl)phenyl]benzonitrile is N#Cc1ccc(-c2cc(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)c2)cc1.
What is the InChIKey of 4-[3,4,5-tri(carbazol-9-yl)phenyl]benzonitrile?
The InChIKey is OAJQVKHYWRIMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N4/c50-31-32-25-27-33(28-26-32)34-29-47(51-41-19-7-1-13-35(41)36-14-2-8-20-42(36)51)49(53-45-23-11-5-17-39(45)40-18-6-12-24-46(40)53)48(30-34)52-43-21-9-3-15-37(43)38-16-4-10-22-44(38)52/h1-30H.
What are the key properties of 4-[3,4,5-tri(carbazol-9-yl)phenyl]benzonitrile?
4-[3,4,5-tri(carbazol-9-yl)phenyl]benzonitrile has a molecular weight of 674.81 g/mol, XLogP of 12.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,4,5-tri(carbazol-9-yl)phenyl]benzonitrile is sourced from PubChem (CID 129312949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).