5-[8-[3-(4,6-diphenylpyrimidin-2-yl)carbazol-9-yl]dibenzofuran-2-yl]benzene-1,3-dicarbonitrile

C48H27N5O — CID 122575941

About 5-[8-[3-(4,6-diphenylpyrimidin-2-yl)carbazol-9-yl]dibenzofuran-2-yl]benzene-1,3-dicarbonitrile

5-[8-[3-(4,6-diphenylpyrimidin-2-yl)carbazol-9-yl]dibenzofuran-2-yl]benzene-1,3-dicarbonitrile (PubChem CID 122575941) has the molecular formula C48H27N5O and a molecular weight of 689.78 g/mol. Its IUPAC name is 5-[8-[3-(4,6-diphenylpyrimidin-2-yl)carbazol-9-yl]dibenzofuran-2-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[8-[3-(4,6-diphenylpyrimidin-2-yl)carbazol-9-yl]dibenzofuran-2-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 122575941
• Molecular Formula: C48H27N5O
• Molecular Weight: 689.78 g/mol
• Exact Mass: 689.22
• IUPAC Name: 5-[8-[3-(4,6-diphenylpyrimidin-2-yl)carbazol-9-yl]dibenzofuran-2-yl]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1cc(C#N)cc(-c2ccc3oc4ccc(-n5c6ccccc6c6cc(-c7nc(-c8ccccc8)cc(-c8ccccc8)n7)ccc65)cc4c3c2)c1
• InChI: InChI=1S/C48H27N5O/c49-28-30-21-31(29-50)23-36(22-30)34-16-19-46-40(24-34)41-26-37(17-20-47(41)54-46)53-44-14-8-7-13-38(44)39-25-35(15-18-45(39)53)48-51-42(32-9-3-1-4-10-32)27-43(52-48)33-11-5-2-6-12-33/h1-27H
• InChIKey: RHYMCZOJGCHFLK-UHFFFAOYSA-N
• XLogP: 11.88
• TPSA: 91.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.78
LogP ≤ 5	11.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[8-[3-(4,6-diphenylpyrimidin-2-yl)carbazol-9-yl]dibenzofuran-2-yl]benzene-1,3-dicarbonitrile?

The IUPAC name of 5-[8-[3-(4,6-diphenylpyrimidin-2-yl)carbazol-9-yl]dibenzofuran-2-yl]benzene-1,3-dicarbonitrile (CID 122575941) is 5-[8-[3-(4,6-diphenylpyrimidin-2-yl)carbazol-9-yl]dibenzofuran-2-yl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 5-[8-[3-(4,6-diphenylpyrimidin-2-yl)carbazol-9-yl]dibenzofuran-2-yl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 5-[8-[3-(4,6-diphenylpyrimidin-2-yl)carbazol-9-yl]dibenzofuran-2-yl]benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(-c2ccc3oc4ccc(-n5c6ccccc6c6cc(-c7nc(-c8ccccc8)cc(-c8ccccc8)n7)ccc65)cc4c3c2)c1.

What is the InChIKey of 5-[8-[3-(4,6-diphenylpyrimidin-2-yl)carbazol-9-yl]dibenzofuran-2-yl]benzene-1,3-dicarbonitrile?

The InChIKey is RHYMCZOJGCHFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N5O/c49-28-30-21-31(29-50)23-36(22-30)34-16-19-46-40(24-34)41-26-37(17-20-47(41)54-46)53-44-14-8-7-13-38(44)39-25-35(15-18-45(39)53)48-51-42(32-9-3-1-4-10-32)27-43(52-48)33-11-5-2-6-12-33/h1-27H.

What are the key properties of 5-[8-[3-(4,6-diphenylpyrimidin-2-yl)carbazol-9-yl]dibenzofuran-2-yl]benzene-1,3-dicarbonitrile?

5-[8-[3-(4,6-diphenylpyrimidin-2-yl)carbazol-9-yl]dibenzofuran-2-yl]benzene-1,3-dicarbonitrile has a molecular weight of 689.78 g/mol, XLogP of 11.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[8-[3-(4,6-diphenylpyrimidin-2-yl)carbazol-9-yl]dibenzofuran-2-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 122575941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).