5-[2,4,6-tri(carbazol-9-yl)-3,5-diphenylphenyl]benzene-1,3-dicarbonitrile

C62H37N5 — CID 135135988

IUPAC5-[2,4,6-tri(carbazol-9-yl)-3,5-diphenylphenyl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)cc(-c2c(-n3c4ccccc4c4ccccc43)c(-c3ccccc3)c(-n3c4ccccc4c4ccccc43)c(-c3ccccc3)c2-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C62H37N5/c63-38-40-35-41(39-64)37-44(36-40)59-61(66-53-31-15-9-25-47(53)48-26-10-16-32-54(48)66)57(42-19-3-1-4-20-42)60(65-51-29-13-7-23-45(51)46-24-8-14-30-52(46)65)58(43-21-5-2-6-22-43)62(59)67-55-33-17-11-27-49(55)50-28-12-18-34-56(50)67/h1-37H
InChIKeyQHFMTODEHWIPRX-UHFFFAOYSA-N
MW852.01 g/mol
LogP15.72
Rot. Bonds6

About 5-[2,4,6-tri(carbazol-9-yl)-3,5-diphenylphenyl]benzene-1,3-dicarbonitrile

5-[2,4,6-tri(carbazol-9-yl)-3,5-diphenylphenyl]benzene-1,3-dicarbonitrile (PubChem CID 135135988) has the molecular formula C62H37N5 and a molecular weight of 852.01 g/mol. Its IUPAC name is 5-[2,4,6-tri(carbazol-9-yl)-3,5-diphenylphenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[2,4,6-tri(carbazol-9-yl)-3,5-diphenylphenyl]benzene-1,3-dicarbonitrile
PubChem CID135135988
Molecular FormulaC62H37N5
Molecular Weight852.01 g/mol
Exact Mass851.30
IUPAC Name5-[2,4,6-tri(carbazol-9-yl)-3,5-diphenylphenyl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)cc(-c2c(-n3c4ccccc4c4ccccc43)c(-c3ccccc3)c(-n3c4ccccc4c4ccccc43)c(-c3ccccc3)c2-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C62H37N5/c63-38-40-35-41(39-64)37-44(36-40)59-61(66-53-31-15-9-25-47(53)48-26-10-16-32-54(48)66)57(42-19-3-1-4-20-42)60(65-51-29-13-7-23-45(51)46-24-8-14-30-52(46)65)58(43-21-5-2-6-22-43)62(59)67-55-33-17-11-27-49(55)50-28-12-18-34-56(50)67/h1-37H
InChIKeyQHFMTODEHWIPRX-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

4-[2,4,6-tri(carbazol-9-yl)-3-(4-cyanophenyl)-5-phenylphenyl]benzonitrile
CID 135135987
3-[2,4,6-tri(carbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile
CID 146614802
5-[2,4-di(carbazol-9-yl)-6-(1,2-dihydrocarbazol-9-yl)-3,5-diphenylphenyl]benzene-1,3-dicarbonitrile
CID 163927209
4,5-di(carbazol-9-yl)-3,6-diphenylbenzene-1,2-dicarbonitrile
CID 154596882
2,3,5-tri(carbazol-9-yl)-6-(2,7-diphenylcarbazol-9-yl)-4-phenylbenzonitrile
CID 167015423
4-carbazol-9-yl-5-[4-(10-phenylanthracen-9-yl)phenyl]benzene-1,3-dicarbonitrile
CID 167336451
4-[2,4,6-tri(carbazol-9-yl)-3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile
CID 155138603
3,4,5-tri(carbazol-9-yl)-2,6-diphenylbenzonitrile
CID 139441874
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-[5-(4-cyanophenyl)-2,4-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-3-phenylphenyl]benzonitrile
CID 151871982
3-[2,3-di(carbazol-9-yl)-4-(3-cyanophenyl)phenyl]benzonitrile
CID 135136163

Frequently Asked Questions

What is the IUPAC name of 5-[2,4,6-tri(carbazol-9-yl)-3,5-diphenylphenyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[2,4,6-tri(carbazol-9-yl)-3,5-diphenylphenyl]benzene-1,3-dicarbonitrile (CID 135135988) is 5-[2,4,6-tri(carbazol-9-yl)-3,5-diphenylphenyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[2,4,6-tri(carbazol-9-yl)-3,5-diphenylphenyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[2,4,6-tri(carbazol-9-yl)-3,5-diphenylphenyl]benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(-c2c(-n3c4ccccc4c4ccccc43)c(-c3ccccc3)c(-n3c4ccccc4c4ccccc43)c(-c3ccccc3)c2-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 5-[2,4,6-tri(carbazol-9-yl)-3,5-diphenylphenyl]benzene-1,3-dicarbonitrile?
The InChIKey is QHFMTODEHWIPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H37N5/c63-38-40-35-41(39-64)37-44(36-40)59-61(66-53-31-15-9-25-47(53)48-26-10-16-32-54(48)66)57(42-19-3-1-4-20-42)60(65-51-29-13-7-23-45(51)46-24-8-14-30-52(46)65)58(43-21-5-2-6-22-43)62(59)67-55-33-17-11-27-49(55)50-28-12-18-34-56(50)67/h1-37H.
What are the key properties of 5-[2,4,6-tri(carbazol-9-yl)-3,5-diphenylphenyl]benzene-1,3-dicarbonitrile?
5-[2,4,6-tri(carbazol-9-yl)-3,5-diphenylphenyl]benzene-1,3-dicarbonitrile 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 5-[2,4,6-tri(carbazol-9-yl)-3,5-diphenylphenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 135135988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).