3-carbazol-9-yl-5-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,2-dicarbonitrile

C50H27N5O — CID 121324616

About 3-carbazol-9-yl-5-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,2-dicarbonitrile

3-carbazol-9-yl-5-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,2-dicarbonitrile (PubChem CID 121324616) has the molecular formula C50H27N5O and a molecular weight of 713.80 g/mol. Its IUPAC name is 3-carbazol-9-yl-5-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,2-dicarbonitrile.

Molecular Properties

• Compound Name: 3-carbazol-9-yl-5-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,2-dicarbonitrile
• PubChem CID: 121324616
• Molecular Formula: C50H27N5O
• Molecular Weight: 713.80 g/mol
• Exact Mass: 713.22
• IUPAC Name: 3-carbazol-9-yl-5-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,2-dicarbonitrile
• SMILES: N#Cc1cc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3c4oc5ccccc5c4ccc32)cc(-n2c3ccccc3c3ccccc32)c1C#N
• InChI: InChI=1S/C50H27N5O/c51-28-30-25-32(27-47(40(30)29-52)55-43-18-8-3-13-35(43)36-14-4-9-19-44(36)55)54-45-23-21-31(53-41-16-6-1-11-33(41)34-12-2-7-17-42(34)53)26-39(45)49-46(54)24-22-38-37-15-5-10-20-48(37)56-50(38)49/h1-27H
• InChIKey: ZXLUPCCXMLKRSH-UHFFFAOYSA-N
• XLogP: 12.62
• TPSA: 75.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.80
LogP ≤ 5	12.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-carbazol-9-yl-5-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,2-dicarbonitrile?

The IUPAC name of 3-carbazol-9-yl-5-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,2-dicarbonitrile (CID 121324616) is 3-carbazol-9-yl-5-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,2-dicarbonitrile.

What is the SMILES notation for 3-carbazol-9-yl-5-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,2-dicarbonitrile?

The canonical SMILES for 3-carbazol-9-yl-5-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,2-dicarbonitrile is N#Cc1cc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3c4oc5ccccc5c4ccc32)cc(-n2c3ccccc3c3ccccc32)c1C#N.

What is the InChIKey of 3-carbazol-9-yl-5-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,2-dicarbonitrile?

The InChIKey is ZXLUPCCXMLKRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H27N5O/c51-28-30-25-32(27-47(40(30)29-52)55-43-18-8-3-13-35(43)36-14-4-9-19-44(36)55)54-45-23-21-31(53-41-16-6-1-11-33(41)34-12-2-7-17-42(34)53)26-39(45)49-46(54)24-22-38-37-15-5-10-20-48(37)56-50(38)49/h1-27H.

What are the key properties of 3-carbazol-9-yl-5-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,2-dicarbonitrile?

3-carbazol-9-yl-5-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,2-dicarbonitrile has a molecular weight of 713.80 g/mol, XLogP of 12.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-carbazol-9-yl-5-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 121324616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).