4,5-di(carbazol-9-yl)-3,6-diphenylbenzene-1,2-dicarbonitrile

C44H26N4 — CID 154596882

IUPAC4,5-di(carbazol-9-yl)-3,6-diphenylbenzene-1,2-dicarbonitrile
SMILESN#Cc1c(C#N)c(-c2ccccc2)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-c1ccccc1
InChIInChI=1S/C44H26N4/c45-27-35-36(28-46)42(30-17-5-2-6-18-30)44(48-39-25-13-9-21-33(39)34-22-10-14-26-40(34)48)43(41(35)29-15-3-1-4-16-29)47-37-23-11-7-19-31(37)32-20-8-12-24-38(32)47/h1-26H
InChIKeyQYJWNWGFQWCYTP-UHFFFAOYSA-N
MW610.72 g/mol
LogP10.96
Rot. Bonds4

About 4,5-di(carbazol-9-yl)-3,6-diphenylbenzene-1,2-dicarbonitrile

4,5-di(carbazol-9-yl)-3,6-diphenylbenzene-1,2-dicarbonitrile (PubChem CID 154596882) has the molecular formula C44H26N4 and a molecular weight of 610.72 g/mol. Its IUPAC name is 4,5-di(carbazol-9-yl)-3,6-diphenylbenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4,5-di(carbazol-9-yl)-3,6-diphenylbenzene-1,2-dicarbonitrile
PubChem CID154596882
Molecular FormulaC44H26N4
Molecular Weight610.72 g/mol
Exact Mass610.22
IUPAC Name4,5-di(carbazol-9-yl)-3,6-diphenylbenzene-1,2-dicarbonitrile
SMILESN#Cc1c(C#N)c(-c2ccccc2)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-c1ccccc1
InChIInChI=1S/C44H26N4/c45-27-35-36(28-46)42(30-17-5-2-6-18-30)44(48-39-25-13-9-21-33(39)34-22-10-14-26-40(34)48)43(41(35)29-15-3-1-4-16-29)47-37-23-11-7-19-31(37)32-20-8-12-24-38(32)47/h1-26H
InChIKeyQYJWNWGFQWCYTP-UHFFFAOYSA-N
XLogP10.96
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.72
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,4,5-tri(carbazol-9-yl)-2,6-diphenylbenzonitrile
CID 139441874
4,5-di(carbazol-9-yl)-2-isocyano-3,6-diphenylbenzonitrile
CID 170652188
2,3,5-tri(carbazol-9-yl)-6-(2,7-diphenylcarbazol-9-yl)-4-phenylbenzonitrile
CID 167015423
5-[2,4,6-tri(carbazol-9-yl)-3,5-diphenylphenyl]benzene-1,3-dicarbonitrile
CID 135135988
2,5-di(carbazol-9-yl)-3,6-bis(4-methylphenyl)benzene-1,4-dicarbonitrile
CID 147058731
4-[2,4,6-tri(carbazol-9-yl)-3-(4-cyanophenyl)-5-phenylphenyl]benzonitrile
CID 135135987
4,6-di(carbazol-9-yl)-5-[2,6-di(carbazol-9-yl)-3,4,5-tricyanophenyl]benzene-1,2,3-tricarbonitrile
CID 129312900
2,6-di(carbazol-9-yl)-3,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-phenylbenzonitrile
CID 137369191
3,5-bis(3,6-diphenylcarbazol-9-yl)-2,4,6-triphenylbenzonitrile
CID 137369312
2,3,5,6-tetra(carbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile
CID 156678674
2,3,5,6-tetra(carbazol-9-yl)-4-[4-(trifluoromethyl)phenyl]benzonitrile
CID 121303123
3,5-diphenyl-4,6-bis(9-phenylcarbazol-2-yl)benzene-1,2-dicarbonitrile
CID 137368622

Frequently Asked Questions

What is the IUPAC name of 4,5-di(carbazol-9-yl)-3,6-diphenylbenzene-1,2-dicarbonitrile?
The IUPAC name of 4,5-di(carbazol-9-yl)-3,6-diphenylbenzene-1,2-dicarbonitrile (CID 154596882) is 4,5-di(carbazol-9-yl)-3,6-diphenylbenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4,5-di(carbazol-9-yl)-3,6-diphenylbenzene-1,2-dicarbonitrile?
The canonical SMILES for 4,5-di(carbazol-9-yl)-3,6-diphenylbenzene-1,2-dicarbonitrile is N#Cc1c(C#N)c(-c2ccccc2)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-c1ccccc1.
What is the InChIKey of 4,5-di(carbazol-9-yl)-3,6-diphenylbenzene-1,2-dicarbonitrile?
The InChIKey is QYJWNWGFQWCYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4/c45-27-35-36(28-46)42(30-17-5-2-6-18-30)44(48-39-25-13-9-21-33(39)34-22-10-14-26-40(34)48)43(41(35)29-15-3-1-4-16-29)47-37-23-11-7-19-31(37)32-20-8-12-24-38(32)47/h1-26H.
What are the key properties of 4,5-di(carbazol-9-yl)-3,6-diphenylbenzene-1,2-dicarbonitrile?
4,5-di(carbazol-9-yl)-3,6-diphenylbenzene-1,2-dicarbonitrile has a molecular weight of 610.72 g/mol, XLogP of 10.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-di(carbazol-9-yl)-3,6-diphenylbenzene-1,2-dicarbonitrile is sourced from PubChem (CID 154596882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).