5-[9-[2-(5-cyanopyrimidin-2-yl)phenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile

C39H18N8 — CID 170284994

About 5-[9-[2-(5-cyanopyrimidin-2-yl)phenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile

5-[9-[2-(5-cyanopyrimidin-2-yl)phenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile (PubChem CID 170284994) has the molecular formula C39H18N8 and a molecular weight of 598.63 g/mol. Its IUPAC name is 5-[9-[2-(5-cyanopyrimidin-2-yl)phenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[9-[2-(5-cyanopyrimidin-2-yl)phenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 170284994
• Molecular Formula: C39H18N8
• Molecular Weight: 598.63 g/mol
• Exact Mass: 598.17
• IUPAC Name: 5-[9-[2-(5-cyanopyrimidin-2-yl)phenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1cnc(-c2ccccc2-n2c3ccc(-c4cc(C#N)cc(C#N)c4)cc3c3cc(-c4cc(C#N)cc(C#N)c4)ccc32)nc1
• InChI: InChI=1S/C39H18N8/c40-17-24-9-25(18-41)12-31(11-24)29-5-7-37-34(15-29)35-16-30(32-13-26(19-42)10-27(14-32)20-43)6-8-38(35)47(37)36-4-2-1-3-33(36)39-45-22-28(21-44)23-46-39/h1-16,22-23H
• InChIKey: AWKSDLHBUJOWTH-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 149.66 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.63
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[9-[2-(5-cyanopyrimidin-2-yl)phenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile?

The IUPAC name of 5-[9-[2-(5-cyanopyrimidin-2-yl)phenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile (CID 170284994) is 5-[9-[2-(5-cyanopyrimidin-2-yl)phenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 5-[9-[2-(5-cyanopyrimidin-2-yl)phenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 5-[9-[2-(5-cyanopyrimidin-2-yl)phenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile is N#Cc1cnc(-c2ccccc2-n2c3ccc(-c4cc(C#N)cc(C#N)c4)cc3c3cc(-c4cc(C#N)cc(C#N)c4)ccc32)nc1.

What is the InChIKey of 5-[9-[2-(5-cyanopyrimidin-2-yl)phenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile?

The InChIKey is AWKSDLHBUJOWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H18N8/c40-17-24-9-25(18-41)12-31(11-24)29-5-7-37-34(15-29)35-16-30(32-13-26(19-42)10-27(14-32)20-43)6-8-38(35)47(37)36-4-2-1-3-33(36)39-45-22-28(21-44)23-46-39/h1-16,22-23H.

What are the key properties of 5-[9-[2-(5-cyanopyrimidin-2-yl)phenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile?

5-[9-[2-(5-cyanopyrimidin-2-yl)phenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile has a molecular weight of 598.63 g/mol, XLogP of 7.93, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[9-[2-(5-cyanopyrimidin-2-yl)phenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 170284994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).