4-[2,4,6-tri(carbazol-9-yl)-3-(4-cyanophenyl)-5-phenylphenyl]benzonitrile

C62H37N5 — CID 135135987

IUPAC4-[2,4,6-tri(carbazol-9-yl)-3-(4-cyanophenyl)-5-phenylphenyl]benzonitrile
SMILESN#Cc1ccc(-c2c(-n3c4ccccc4c4ccccc43)c(-c3ccccc3)c(-n3c4ccccc4c4ccccc43)c(-c3ccc(C#N)cc3)c2-n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C62H37N5/c63-38-40-30-34-43(35-31-40)58-60(65-51-24-10-4-18-45(51)46-19-5-11-25-52(46)65)57(42-16-2-1-3-17-42)61(66-53-26-12-6-20-47(53)48-21-7-13-27-54(48)66)59(44-36-32-41(39-64)33-37-44)62(58)67-55-28-14-8-22-49(55)50-23-9-15-29-56(50)67/h1-37H
InChIKeyLZBFIOANGNYRTE-UHFFFAOYSA-N
MW852.01 g/mol
LogP15.72
Rot. Bonds6

About 4-[2,4,6-tri(carbazol-9-yl)-3-(4-cyanophenyl)-5-phenylphenyl]benzonitrile

4-[2,4,6-tri(carbazol-9-yl)-3-(4-cyanophenyl)-5-phenylphenyl]benzonitrile (PubChem CID 135135987) has the molecular formula C62H37N5 and a molecular weight of 852.01 g/mol. Its IUPAC name is 4-[2,4,6-tri(carbazol-9-yl)-3-(4-cyanophenyl)-5-phenylphenyl]benzonitrile.

Molecular Properties

Compound Name4-[2,4,6-tri(carbazol-9-yl)-3-(4-cyanophenyl)-5-phenylphenyl]benzonitrile
PubChem CID135135987
Molecular FormulaC62H37N5
Molecular Weight852.01 g/mol
Exact Mass851.30
IUPAC Name4-[2,4,6-tri(carbazol-9-yl)-3-(4-cyanophenyl)-5-phenylphenyl]benzonitrile
SMILESN#Cc1ccc(-c2c(-n3c4ccccc4c4ccccc43)c(-c3ccccc3)c(-n3c4ccccc4c4ccccc43)c(-c3ccc(C#N)cc3)c2-n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C62H37N5/c63-38-40-30-34-43(35-31-40)58-60(65-51-24-10-4-18-45(51)46-19-5-11-25-52(46)65)57(42-16-2-1-3-17-42)61(66-53-26-12-6-20-47(53)48-21-7-13-27-54(48)66)59(44-36-32-41(39-64)33-37-44)62(58)67-55-28-14-8-22-49(55)50-23-9-15-29-56(50)67/h1-37H
InChIKeyLZBFIOANGNYRTE-UHFFFAOYSA-N
XLogP15.72
TPSA62.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.01
LogP ≤ 515.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-[5-(4-cyanophenyl)-2,4-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-3-phenylphenyl]benzonitrile
CID 151871982
4-[2,4,6-tri(carbazol-9-yl)-3,5-bis(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzonitrile
CID 155138269
4-[2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(4-cyanophenyl)phenyl]benzonitrile
CID 168845296
4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)-5-(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile
CID 146562295
4,5-di(carbazol-9-yl)-3,6-diphenylbenzene-1,2-dicarbonitrile
CID 154596882
3,4,5-tri(carbazol-9-yl)-2,6-diphenylbenzonitrile
CID 139441874
4-[3,4,5-tri(carbazol-9-yl)phenyl]benzonitrile
CID 129312949
9-[4-(4-carbazol-9-ylphenyl)-2,3,5,6-tetraphenylphenyl]carbazole
CID 89408652
3-[2,4,6-tri(carbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile
CID 146614802
4-[3-(4-cyanophenyl)-2,4,6-tris(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile
CID 138675036

Frequently Asked Questions

What is the IUPAC name of 4-[2,4,6-tri(carbazol-9-yl)-3-(4-cyanophenyl)-5-phenylphenyl]benzonitrile?
The IUPAC name of 4-[2,4,6-tri(carbazol-9-yl)-3-(4-cyanophenyl)-5-phenylphenyl]benzonitrile (CID 135135987) is 4-[2,4,6-tri(carbazol-9-yl)-3-(4-cyanophenyl)-5-phenylphenyl]benzonitrile.
What is the SMILES notation for 4-[2,4,6-tri(carbazol-9-yl)-3-(4-cyanophenyl)-5-phenylphenyl]benzonitrile?
The canonical SMILES for 4-[2,4,6-tri(carbazol-9-yl)-3-(4-cyanophenyl)-5-phenylphenyl]benzonitrile is N#Cc1ccc(-c2c(-n3c4ccccc4c4ccccc43)c(-c3ccccc3)c(-n3c4ccccc4c4ccccc43)c(-c3ccc(C#N)cc3)c2-n2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 4-[2,4,6-tri(carbazol-9-yl)-3-(4-cyanophenyl)-5-phenylphenyl]benzonitrile?
The InChIKey is LZBFIOANGNYRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H37N5/c63-38-40-30-34-43(35-31-40)58-60(65-51-24-10-4-18-45(51)46-19-5-11-25-52(46)65)57(42-16-2-1-3-17-42)61(66-53-26-12-6-20-47(53)48-21-7-13-27-54(48)66)59(44-36-32-41(39-64)33-37-44)62(58)67-55-28-14-8-22-49(55)50-23-9-15-29-56(50)67/h1-37H.
What are the key properties of 4-[2,4,6-tri(carbazol-9-yl)-3-(4-cyanophenyl)-5-phenylphenyl]benzonitrile?
4-[2,4,6-tri(carbazol-9-yl)-3-(4-cyanophenyl)-5-phenylphenyl]benzonitrile has a molecular weight of 852.01 g/mol, XLogP of 15.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4,6-tri(carbazol-9-yl)-3-(4-cyanophenyl)-5-phenylphenyl]benzonitrile is sourced from PubChem (CID 135135987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).