4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile

C55H53F6N3 — CID 139402044

IUPAC4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(C#N)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1-c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C55H53F6N3/c1-50(2,3)32-14-19-43-38(25-32)39-26-33(51(4,5)6)15-20-44(39)63(43)47-23-31(30-62)24-48(49(47)37-18-13-36(54(56,57)58)29-42(37)55(59,60)61)64-45-21-16-34(52(7,8)9)27-40(45)41-28-35(53(10,11)12)17-22-46(41)64/h13-29H,1-12H3
InChIKeyFBPYYSBVALJEFZ-UHFFFAOYSA-N
MW870.04 g/mol
LogP16.65
Rot. Bonds3

About 4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile

4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile (PubChem CID 139402044) has the molecular formula C55H53F6N3 and a molecular weight of 870.04 g/mol. Its IUPAC name is 4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
PubChem CID139402044
Molecular FormulaC55H53F6N3
Molecular Weight870.04 g/mol
Exact Mass869.41
IUPAC Name4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(C#N)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1-c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C55H53F6N3/c1-50(2,3)32-14-19-43-38(25-32)39-26-33(51(4,5)6)15-20-44(39)63(43)47-23-31(30-62)24-48(49(47)37-18-13-36(54(56,57)58)29-42(37)55(59,60)61)64-45-21-16-34(52(7,8)9)27-40(45)41-28-35(53(10,11)12)17-22-46(41)64/h13-29H,1-12H3
InChIKeyFBPYYSBVALJEFZ-UHFFFAOYSA-N
XLogP16.65
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.04
LogP ≤ 516.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-bis[3,6-bis(3-methylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
CID 139402067
3,5-bis[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
CID 138567372
3,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile
CID 137392584
4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis[3-(2-cyanophenyl)carbazol-9-yl]benzonitrile
CID 134473623
4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 138567288
5-[2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]benzene-1,3-dicarbonitrile
CID 139538864
2-[2-[2,4-bis(trifluoromethyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3-(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 138498905
3,5-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[2,5-bis(trifluoromethyl)phenyl]benzonitrile
CID 137392783
2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
CID 139402103
3-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile
CID 139526121
3-[2,6-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 146238208
3,5-bis(3-tert-butyl-6-methylcarbazol-9-yl)-4-[2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile
CID 153484741

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile?
The IUPAC name of 4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile (CID 139402044) is 4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(C#N)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1-c1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile?
The InChIKey is FBPYYSBVALJEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H53F6N3/c1-50(2,3)32-14-19-43-38(25-32)39-26-33(51(4,5)6)15-20-44(39)63(43)47-23-31(30-62)24-48(49(47)37-18-13-36(54(56,57)58)29-42(37)55(59,60)61)64-45-21-16-34(52(7,8)9)27-40(45)41-28-35(53(10,11)12)17-22-46(41)64/h13-29H,1-12H3.
What are the key properties of 4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile?
4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile has a molecular weight of 870.04 g/mol, XLogP of 16.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 139402044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).