3-([1]benzofuro[3,2-c]carbazol-5-yl)-2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[2,4-bis(trifluoromethyl)phenyl]phenyl]benzonitrile

C57H29F6N3O2 — CID 138498846

About 3-([1]benzofuro[3,2-c]carbazol-5-yl)-2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[2,4-bis(trifluoromethyl)phenyl]phenyl]benzonitrile

3-([1]benzofuro[3,2-c]carbazol-5-yl)-2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[2,4-bis(trifluoromethyl)phenyl]phenyl]benzonitrile (PubChem CID 138498846) has the molecular formula C57H29F6N3O2 and a molecular weight of 901.87 g/mol. Its IUPAC name is 3-([1]benzofuro[3,2-c]carbazol-5-yl)-2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[2,4-bis(trifluoromethyl)phenyl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-([1]benzofuro[3,2-c]carbazol-5-yl)-2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[2,4-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
• PubChem CID: 138498846
• Molecular Formula: C57H29F6N3O2
• Molecular Weight: 901.87 g/mol
• Exact Mass: 901.22
• IUPAC Name: 3-([1]benzofuro[3,2-c]carbazol-5-yl)-2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[2,4-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
• SMILES: N#Cc1cccc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c1-c1cc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)ccc1-n1c2ccccc2c2c3oc4ccccc4c3ccc21
• InChI: InChI=1S/C57H29F6N3O2/c58-56(59,60)33-21-22-34(42(29-33)57(61,62)63)31-20-25-45(65-43-15-5-1-13-39(43)52-47(65)26-23-37-35-11-3-7-18-49(35)67-54(37)52)41(28-31)51-32(30-64)10-9-17-46(51)66-44-16-6-2-14-40(44)53-48(66)27-24-38-36-12-4-8-19-50(36)68-55(38)53/h1-29H
• InChIKey: ZRPUFTMXILIRSJ-UHFFFAOYSA-N
• XLogP: 16.92
• TPSA: 59.93 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.87
LogP ≤ 5	16.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-([1]benzofuro[3,2-c]carbazol-5-yl)-2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[2,4-bis(trifluoromethyl)phenyl]phenyl]benzonitrile?

The IUPAC name of 3-([1]benzofuro[3,2-c]carbazol-5-yl)-2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[2,4-bis(trifluoromethyl)phenyl]phenyl]benzonitrile (CID 138498846) is 3-([1]benzofuro[3,2-c]carbazol-5-yl)-2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[2,4-bis(trifluoromethyl)phenyl]phenyl]benzonitrile.

What is the SMILES notation for 3-([1]benzofuro[3,2-c]carbazol-5-yl)-2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[2,4-bis(trifluoromethyl)phenyl]phenyl]benzonitrile?

The canonical SMILES for 3-([1]benzofuro[3,2-c]carbazol-5-yl)-2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[2,4-bis(trifluoromethyl)phenyl]phenyl]benzonitrile is N#Cc1cccc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c1-c1cc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)ccc1-n1c2ccccc2c2c3oc4ccccc4c3ccc21.

What is the InChIKey of 3-([1]benzofuro[3,2-c]carbazol-5-yl)-2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[2,4-bis(trifluoromethyl)phenyl]phenyl]benzonitrile?

The InChIKey is ZRPUFTMXILIRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H29F6N3O2/c58-56(59,60)33-21-22-34(42(29-33)57(61,62)63)31-20-25-45(65-43-15-5-1-13-39(43)52-47(65)26-23-37-35-11-3-7-18-49(35)67-54(37)52)41(28-31)51-32(30-64)10-9-17-46(51)66-44-16-6-2-14-40(44)53-48(66)27-24-38-36-12-4-8-19-50(36)68-55(38)53/h1-29H.

What are the key properties of 3-([1]benzofuro[3,2-c]carbazol-5-yl)-2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[2,4-bis(trifluoromethyl)phenyl]phenyl]benzonitrile?

3-([1]benzofuro[3,2-c]carbazol-5-yl)-2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[2,4-bis(trifluoromethyl)phenyl]phenyl]benzonitrile has a molecular weight of 901.87 g/mol, XLogP of 16.92, 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-c]carbazol-5-yl)-2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[2,4-bis(trifluoromethyl)phenyl]phenyl]benzonitrile is sourced from PubChem (CID 138498846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).