3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-[3-(1-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]benzonitrile

C55H31N3O2 — CID 129291271

About 3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-[3-(1-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]benzonitrile

3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-[3-(1-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]benzonitrile (PubChem CID 129291271) has the molecular formula C55H31N3O2 and a molecular weight of 765.87 g/mol. Its IUPAC name is 3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-[3-(1-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-[3-(1-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]benzonitrile
• PubChem CID: 129291271
• Molecular Formula: C55H31N3O2
• Molecular Weight: 765.87 g/mol
• Exact Mass: 765.24
• IUPAC Name: 3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-[3-(1-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]benzonitrile
• SMILES: N#Cc1cc(-c2cccc(-n3c4cccc(-c5ccccc5)c4c4c5oc6ccccc6c5ccc43)c2)cc(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c1
• InChI: InChI=1S/C55H31N3O2/c56-32-33-28-36(31-38(29-33)58-45-20-7-4-16-40(45)42-25-27-50-52(54(42)58)44-18-6-9-23-49(44)59-50)35-14-10-15-37(30-35)57-46-21-11-19-39(34-12-2-1-3-13-34)51(46)53-47(57)26-24-43-41-17-5-8-22-48(41)60-55(43)53/h1-31H
• InChIKey: UFDNFKXHPVAFGM-UHFFFAOYSA-N
• XLogP: 14.89
• TPSA: 59.93 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.87
LogP ≤ 5	14.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-[3-(1-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]benzonitrile?

The IUPAC name of 3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-[3-(1-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]benzonitrile (CID 129291271) is 3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-[3-(1-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]benzonitrile.

What is the SMILES notation for 3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-[3-(1-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]benzonitrile?

The canonical SMILES for 3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-[3-(1-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]benzonitrile is N#Cc1cc(-c2cccc(-n3c4cccc(-c5ccccc5)c4c4c5oc6ccccc6c5ccc43)c2)cc(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c1.

What is the InChIKey of 3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-[3-(1-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]benzonitrile?

The InChIKey is UFDNFKXHPVAFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H31N3O2/c56-32-33-28-36(31-38(29-33)58-45-20-7-4-16-40(45)42-25-27-50-52(54(42)58)44-18-6-9-23-49(44)59-50)35-14-10-15-37(30-35)57-46-21-11-19-39(34-12-2-1-3-13-34)51(46)53-47(57)26-24-43-41-17-5-8-22-48(41)60-55(43)53/h1-31H.

What are the key properties of 3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-[3-(1-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]benzonitrile?

3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-[3-(1-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]benzonitrile has a molecular weight of 765.87 g/mol, XLogP of 14.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-[3-(1-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]benzonitrile is sourced from PubChem (CID 129291271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).