3-([1]benzofuro[3,2-b]carbazol-11-yl)-6-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-3-cyanophenyl]benzene-1,2-dicarbonitrile

C51H25N5O2 — CID 129300358

About 3-([1]benzofuro[3,2-b]carbazol-11-yl)-6-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-3-cyanophenyl]benzene-1,2-dicarbonitrile

3-([1]benzofuro[3,2-b]carbazol-11-yl)-6-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-3-cyanophenyl]benzene-1,2-dicarbonitrile (PubChem CID 129300358) has the molecular formula C51H25N5O2 and a molecular weight of 739.79 g/mol. Its IUPAC name is 3-([1]benzofuro[3,2-b]carbazol-11-yl)-6-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-3-cyanophenyl]benzene-1,2-dicarbonitrile.

Molecular Properties

• Compound Name: 3-([1]benzofuro[3,2-b]carbazol-11-yl)-6-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-3-cyanophenyl]benzene-1,2-dicarbonitrile
• PubChem CID: 129300358
• Molecular Formula: C51H25N5O2
• Molecular Weight: 739.79 g/mol
• Exact Mass: 739.20
• IUPAC Name: 3-([1]benzofuro[3,2-b]carbazol-11-yl)-6-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-3-cyanophenyl]benzene-1,2-dicarbonitrile
• SMILES: N#Cc1cccc(-c2ccc(-n3c4ccccc4c4cc5oc6ccccc6c5cc43)c(C#N)c2C#N)c1-n1c2ccccc2c2cc3oc4ccccc4c3cc21
• InChI: InChI=1S/C51H25N5O2/c52-26-29-10-9-15-35(51(29)56-43-17-6-2-12-32(43)37-25-50-39(23-46(37)56)34-14-4-8-19-48(34)58-50)30-20-21-44(41(28-54)40(30)27-53)55-42-16-5-1-11-31(42)36-24-49-38(22-45(36)55)33-13-3-7-18-47(33)57-49/h1-25H
• InChIKey: XERDQXZZALTAJP-UHFFFAOYSA-N
• XLogP: 12.96
• TPSA: 107.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.79
LogP ≤ 5	12.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-([1]benzofuro[3,2-b]carbazol-11-yl)-6-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-3-cyanophenyl]benzene-1,2-dicarbonitrile?

The IUPAC name of 3-([1]benzofuro[3,2-b]carbazol-11-yl)-6-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-3-cyanophenyl]benzene-1,2-dicarbonitrile (CID 129300358) is 3-([1]benzofuro[3,2-b]carbazol-11-yl)-6-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-3-cyanophenyl]benzene-1,2-dicarbonitrile.

What is the SMILES notation for 3-([1]benzofuro[3,2-b]carbazol-11-yl)-6-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-3-cyanophenyl]benzene-1,2-dicarbonitrile?

The canonical SMILES for 3-([1]benzofuro[3,2-b]carbazol-11-yl)-6-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-3-cyanophenyl]benzene-1,2-dicarbonitrile is N#Cc1cccc(-c2ccc(-n3c4ccccc4c4cc5oc6ccccc6c5cc43)c(C#N)c2C#N)c1-n1c2ccccc2c2cc3oc4ccccc4c3cc21.

What is the InChIKey of 3-([1]benzofuro[3,2-b]carbazol-11-yl)-6-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-3-cyanophenyl]benzene-1,2-dicarbonitrile?

The InChIKey is XERDQXZZALTAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H25N5O2/c52-26-29-10-9-15-35(51(29)56-43-17-6-2-12-32(43)37-25-50-39(23-46(37)56)34-14-4-8-19-48(34)58-50)30-20-21-44(41(28-54)40(30)27-53)55-42-16-5-1-11-31(42)36-24-49-38(22-45(36)55)33-13-3-7-18-47(33)57-49/h1-25H.

What are the key properties of 3-([1]benzofuro[3,2-b]carbazol-11-yl)-6-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-3-cyanophenyl]benzene-1,2-dicarbonitrile?

3-([1]benzofuro[3,2-b]carbazol-11-yl)-6-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-3-cyanophenyl]benzene-1,2-dicarbonitrile has a molecular weight of 739.79 g/mol, XLogP of 12.96, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-([1]benzofuro[3,2-b]carbazol-11-yl)-6-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-3-cyanophenyl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 129300358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).