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

C57H29F6N3O2 — CID 138499720

About 4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-[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)-2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[2,6-bis(trifluoromethyl)phenyl]phenyl]benzonitrile (PubChem CID 138499720) 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-[2,6-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-[2,6-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
• PubChem CID: 138499720
• 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-[2,6-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
• SMILES: N#Cc1ccc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)cc1-c1cc(-c2c(C(F)(F)F)cccc2C(F)(F)F)ccc1-n1c2ccccc2c2c3oc4ccccc4c3ccc21
• InChI: InChI=1S/C57H29F6N3O2/c58-56(59,60)42-14-9-15-43(57(61,62)63)51(42)31-21-25-46(66-45-17-6-2-13-39(45)53-48(66)27-24-37-35-11-4-8-19-50(35)68-55(37)53)41(28-31)40-29-33(22-20-32(40)30-64)65-44-16-5-1-12-38(44)52-47(65)26-23-36-34-10-3-7-18-49(34)67-54(36)52/h1-29H
• InChIKey: LKXZFQMDUOCKHM-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-[2,6-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-[2,6-bis(trifluoromethyl)phenyl]phenyl]benzonitrile (CID 138499720) is 4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-[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)-2-[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)-2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[2,6-bis(trifluoromethyl)phenyl]phenyl]benzonitrile is N#Cc1ccc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)cc1-c1cc(-c2c(C(F)(F)F)cccc2C(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-[2,6-bis(trifluoromethyl)phenyl]phenyl]benzonitrile?

The InChIKey is LKXZFQMDUOCKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H29F6N3O2/c58-56(59,60)42-14-9-15-43(57(61,62)63)51(42)31-21-25-46(66-45-17-6-2-13-39(45)53-48(66)27-24-37-35-11-4-8-19-50(35)68-55(37)53)41(28-31)40-29-33(22-20-32(40)30-64)65-44-16-5-1-12-38(44)52-47(65)26-23-36-34-10-3-7-18-49(34)67-54(36)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-[2,6-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-[2,6-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)-2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[2,6-bis(trifluoromethyl)phenyl]phenyl]benzonitrile is sourced from PubChem (CID 138499720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).