3,4,5,6-tetra(carbazol-9-yl)benzene-1,2-dicarbonitrile

C56H32N6 — CID 101136487

IUPAC3,4,5,6-tetra(carbazol-9-yl)benzene-1,2-dicarbonitrile
SMILESN#Cc1c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C56H32N6/c57-33-43-44(34-58)54(60-47-27-11-3-19-37(47)38-20-4-12-28-48(38)60)56(62-51-31-15-7-23-41(51)42-24-8-16-32-52(42)62)55(61-49-29-13-5-21-39(49)40-22-6-14-30-50(40)61)53(43)59-45-25-9-1-17-35(45)36-18-2-10-26-46(36)59/h1-32H
InChIKeyQMXFUIUEGUOSEV-UHFFFAOYSA-N
MW788.91 g/mol
LogP13.82
Rot. Bonds4

About 3,4,5,6-tetra(carbazol-9-yl)benzene-1,2-dicarbonitrile

3,4,5,6-tetra(carbazol-9-yl)benzene-1,2-dicarbonitrile (PubChem CID 101136487) has the molecular formula C56H32N6 and a molecular weight of 788.91 g/mol. Its IUPAC name is 3,4,5,6-tetra(carbazol-9-yl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3,4,5,6-tetra(carbazol-9-yl)benzene-1,2-dicarbonitrile
PubChem CID101136487
Molecular FormulaC56H32N6
Molecular Weight788.91 g/mol
Exact Mass788.27
IUPAC Name3,4,5,6-tetra(carbazol-9-yl)benzene-1,2-dicarbonitrile
SMILESN#Cc1c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C56H32N6/c57-33-43-44(34-58)54(60-47-27-11-3-19-37(47)38-20-4-12-28-48(38)60)56(62-51-31-15-7-23-41(51)42-24-8-16-32-52(42)62)55(61-49-29-13-5-21-39(49)40-22-6-14-30-50(40)61)53(43)59-45-25-9-1-17-35(45)36-18-2-10-26-46(36)59/h1-32H
InChIKeyQMXFUIUEGUOSEV-UHFFFAOYSA-N
XLogP13.82
TPSA67.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.91
LogP ≤ 513.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetra(carbazol-9-yl)benzene-1,2-dicarbonitrile?
The IUPAC name of 3,4,5,6-tetra(carbazol-9-yl)benzene-1,2-dicarbonitrile (CID 101136487) is 3,4,5,6-tetra(carbazol-9-yl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3,4,5,6-tetra(carbazol-9-yl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 3,4,5,6-tetra(carbazol-9-yl)benzene-1,2-dicarbonitrile is N#Cc1c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 3,4,5,6-tetra(carbazol-9-yl)benzene-1,2-dicarbonitrile?
The InChIKey is QMXFUIUEGUOSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H32N6/c57-33-43-44(34-58)54(60-47-27-11-3-19-37(47)38-20-4-12-28-48(38)60)56(62-51-31-15-7-23-41(51)42-24-8-16-32-52(42)62)55(61-49-29-13-5-21-39(49)40-22-6-14-30-50(40)61)53(43)59-45-25-9-1-17-35(45)36-18-2-10-26-46(36)59/h1-32H.
What are the key properties of 3,4,5,6-tetra(carbazol-9-yl)benzene-1,2-dicarbonitrile?
3,4,5,6-tetra(carbazol-9-yl)benzene-1,2-dicarbonitrile has a molecular weight of 788.91 g/mol, XLogP of 13.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetra(carbazol-9-yl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 101136487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).