8-[3-(8-cyanodibenzofuran-2-yl)-5-[3-(2-cyanophenyl)phenyl]phenyl]dibenzofuran-2-carbonitrile

C45H23N3O2 — CID 146354560

About 8-[3-(8-cyanodibenzofuran-2-yl)-5-[3-(2-cyanophenyl)phenyl]phenyl]dibenzofuran-2-carbonitrile

8-[3-(8-cyanodibenzofuran-2-yl)-5-[3-(2-cyanophenyl)phenyl]phenyl]dibenzofuran-2-carbonitrile (PubChem CID 146354560) has the molecular formula C45H23N3O2 and a molecular weight of 637.70 g/mol. Its IUPAC name is 8-[3-(8-cyanodibenzofuran-2-yl)-5-[3-(2-cyanophenyl)phenyl]phenyl]dibenzofuran-2-carbonitrile.

Molecular Properties

• Compound Name: 8-[3-(8-cyanodibenzofuran-2-yl)-5-[3-(2-cyanophenyl)phenyl]phenyl]dibenzofuran-2-carbonitrile
• PubChem CID: 146354560
• Molecular Formula: C45H23N3O2
• Molecular Weight: 637.70 g/mol
• Exact Mass: 637.18
• IUPAC Name: 8-[3-(8-cyanodibenzofuran-2-yl)-5-[3-(2-cyanophenyl)phenyl]phenyl]dibenzofuran-2-carbonitrile
• SMILES: N#Cc1ccc2oc3ccc(-c4cc(-c5cccc(-c6ccccc6C#N)c5)cc(-c5ccc6oc7ccc(C#N)cc7c6c5)c4)cc3c2c1
• InChI: InChI=1S/C45H23N3O2/c46-24-27-8-12-42-38(16-27)40-22-30(10-14-44(40)49-42)35-19-34(29-5-3-6-32(18-29)37-7-2-1-4-33(37)26-48)20-36(21-35)31-11-15-45-41(23-31)39-17-28(25-47)9-13-43(39)50-45/h1-23H
• InChIKey: WPHUEAZXXUANMK-UHFFFAOYSA-N
• XLogP: 11.77
• TPSA: 97.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.70
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[3-(8-cyanodibenzofuran-2-yl)-5-[3-(2-cyanophenyl)phenyl]phenyl]dibenzofuran-2-carbonitrile?

The IUPAC name of 8-[3-(8-cyanodibenzofuran-2-yl)-5-[3-(2-cyanophenyl)phenyl]phenyl]dibenzofuran-2-carbonitrile (CID 146354560) is 8-[3-(8-cyanodibenzofuran-2-yl)-5-[3-(2-cyanophenyl)phenyl]phenyl]dibenzofuran-2-carbonitrile.

What is the SMILES notation for 8-[3-(8-cyanodibenzofuran-2-yl)-5-[3-(2-cyanophenyl)phenyl]phenyl]dibenzofuran-2-carbonitrile?

The canonical SMILES for 8-[3-(8-cyanodibenzofuran-2-yl)-5-[3-(2-cyanophenyl)phenyl]phenyl]dibenzofuran-2-carbonitrile is N#Cc1ccc2oc3ccc(-c4cc(-c5cccc(-c6ccccc6C#N)c5)cc(-c5ccc6oc7ccc(C#N)cc7c6c5)c4)cc3c2c1.

What is the InChIKey of 8-[3-(8-cyanodibenzofuran-2-yl)-5-[3-(2-cyanophenyl)phenyl]phenyl]dibenzofuran-2-carbonitrile?

The InChIKey is WPHUEAZXXUANMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H23N3O2/c46-24-27-8-12-42-38(16-27)40-22-30(10-14-44(40)49-42)35-19-34(29-5-3-6-32(18-29)37-7-2-1-4-33(37)26-48)20-36(21-35)31-11-15-45-41(23-31)39-17-28(25-47)9-13-43(39)50-45/h1-23H.

What are the key properties of 8-[3-(8-cyanodibenzofuran-2-yl)-5-[3-(2-cyanophenyl)phenyl]phenyl]dibenzofuran-2-carbonitrile?

8-[3-(8-cyanodibenzofuran-2-yl)-5-[3-(2-cyanophenyl)phenyl]phenyl]dibenzofuran-2-carbonitrile has a molecular weight of 637.70 g/mol, XLogP of 11.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-(8-cyanodibenzofuran-2-yl)-5-[3-(2-cyanophenyl)phenyl]phenyl]dibenzofuran-2-carbonitrile is sourced from PubChem (CID 146354560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).