4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[2,6-bis(trifluoromethyl)phenyl]phenyl]benzonitrile

C57H29F6N3O2 — CID 138499858

About 4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[2,6-bis(trifluoromethyl)phenyl]phenyl]benzonitrile

4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[2,6-bis(trifluoromethyl)phenyl]phenyl]benzonitrile (PubChem CID 138499858) 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)-3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[2,6-bis(trifluoromethyl)phenyl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[2,6-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
• PubChem CID: 138499858
• Molecular Formula: C57H29F6N3O2
• Molecular Weight: 901.87 g/mol
• Exact Mass: 901.22
• IUPAC Name: 4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[2,6-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
• SMILES: N#Cc1ccc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c(-c2cc(-c3c(C(F)(F)F)cccc3C(F)(F)F)ccc2-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c1
• InChI: InChI=1S/C57H29F6N3O2/c58-56(59,60)41-14-9-15-42(57(61,62)63)51(41)32-21-25-46(66-44-17-6-2-13-38(44)53-48(66)27-23-36-34-11-4-8-19-50(34)68-55(36)53)40(29-32)39-28-31(30-64)20-24-45(39)65-43-16-5-1-12-37(43)52-47(65)26-22-35-33-10-3-7-18-49(33)67-54(35)52/h1-29H
• InChIKey: APTNCCWFANNDQL-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)-3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[2,6-bis(trifluoromethyl)phenyl]phenyl]benzonitrile?

The IUPAC name of 4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[2,6-bis(trifluoromethyl)phenyl]phenyl]benzonitrile (CID 138499858) is 4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[2,6-bis(trifluoromethyl)phenyl]phenyl]benzonitrile.

What is the SMILES notation for 4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[2,6-bis(trifluoromethyl)phenyl]phenyl]benzonitrile?

The canonical SMILES for 4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[2,6-bis(trifluoromethyl)phenyl]phenyl]benzonitrile is N#Cc1ccc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c(-c2cc(-c3c(C(F)(F)F)cccc3C(F)(F)F)ccc2-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c1.

What is the InChIKey of 4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[2,6-bis(trifluoromethyl)phenyl]phenyl]benzonitrile?

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

What are the key properties of 4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[2,6-bis(trifluoromethyl)phenyl]phenyl]benzonitrile?

4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[2,6-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)-3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[2,6-bis(trifluoromethyl)phenyl]phenyl]benzonitrile is sourced from PubChem (CID 138499858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).