3-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-4-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile

C47H23F12N3 — CID 138499904

About 3-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-4-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile

3-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-4-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile (PubChem CID 138499904) has the molecular formula C47H23F12N3 and a molecular weight of 857.70 g/mol. Its IUPAC name is 3-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-4-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-4-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
• PubChem CID: 138499904
• Molecular Formula: C47H23F12N3
• Molecular Weight: 857.70 g/mol
• Exact Mass: 857.17
• IUPAC Name: 3-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-4-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
• SMILES: N#Cc1ccc(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c(-c2ccc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cc2-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c1
• InChI: InChI=1S/C47H23F12N3/c48-44(49,50)27-12-17-41-35(21-27)31-5-1-3-7-38(31)61(41)40-16-9-25(24-60)19-34(40)33-14-10-26(30-15-11-29(46(54,55)56)23-37(30)47(57,58)59)20-43(33)62-39-8-4-2-6-32(39)36-22-28(45(51,52)53)13-18-42(36)62/h1-23H
• InChIKey: PFMVTIQLJPAKDI-UHFFFAOYSA-N
• XLogP: 15.16
• TPSA: 33.65 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.70
LogP ≤ 5	15.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-4-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile?

The IUPAC name of 3-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-4-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile (CID 138499904) is 3-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-4-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile.

What is the SMILES notation for 3-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-4-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile?

The canonical SMILES for 3-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-4-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile is N#Cc1ccc(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c(-c2ccc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cc2-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c1.

What is the InChIKey of 3-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-4-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile?

The InChIKey is PFMVTIQLJPAKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H23F12N3/c48-44(49,50)27-12-17-41-35(21-27)31-5-1-3-7-38(31)61(41)40-16-9-25(24-60)19-34(40)33-14-10-26(30-15-11-29(46(54,55)56)23-37(30)47(57,58)59)20-43(33)62-39-8-4-2-6-32(39)36-22-28(45(51,52)53)13-18-42(36)62/h1-23H.

What are the key properties of 3-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-4-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile?

3-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-4-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile has a molecular weight of 857.70 g/mol, XLogP of 15.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-4-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 138499904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).