4-([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 138498884

About 4-([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

4-([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 138498884) has the molecular formula C57H29F6N3O2 and a molecular weight of 901.87 g/mol. Its IUPAC name is 4-([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: 4-([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: 138498884
• Molecular Formula: C57H29F6N3O2
• Molecular Weight: 901.87 g/mol
• Exact Mass: 901.22
• IUPAC Name: 4-([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#Cc1ccc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)cc1-c1cc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)ccc1-n1c2ccccc2c2c3oc4ccccc4c3ccc21
• InChI: InChI=1S/C57H29F6N3O2/c58-56(59,60)33-19-21-35(44(28-33)57(61,62)63)31-18-24-47(66-46-14-6-2-12-41(46)53-49(66)26-23-39-37-10-4-8-16-51(37)68-55(39)53)43(27-31)42-29-34(20-17-32(42)30-64)65-45-13-5-1-11-40(45)52-48(65)25-22-38-36-9-3-7-15-50(36)67-54(38)52/h1-29H
• InChIKey: BVVDBJJQWJWHQT-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 4-([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 4-([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 138498884) is 4-([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 4-([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 4-([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#Cc1ccc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)cc1-c1cc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)ccc1-n1c2ccccc2c2c3oc4ccccc4c3ccc21.

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

What are the key properties of 4-([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?

4-([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 4-([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 138498884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).