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

C57H29F6N3O2 — CID 138499465

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

3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile (PubChem CID 138499465) 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)-4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
• PubChem CID: 138499465
• Molecular Formula: C57H29F6N3O2
• Molecular Weight: 901.87 g/mol
• Exact Mass: 901.22
• IUPAC Name: 3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
• SMILES: N#Cc1ccc(-c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c1
• InChI: InChI=1S/C57H29F6N3O2/c58-56(59,60)34-26-33(27-35(29-34)57(61,62)63)32-18-20-37(49(28-32)66-45-14-6-2-12-43(45)53-47(66)24-22-41-39-10-4-8-16-51(39)68-55(41)53)36-19-17-31(30-64)25-48(36)65-44-13-5-1-11-42(44)52-46(65)23-21-40-38-9-3-7-15-50(38)67-54(40)52/h1-29H
• InChIKey: YTNTYTCCTWBJSF-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)-4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile?

The IUPAC name of 3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile (CID 138499465) is 3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile.

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

The canonical SMILES for 3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c1.

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

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

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

3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[3,5-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)-4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile is sourced from PubChem (CID 138499465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).