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

C46H38F3N3 — CID 137386438

IUPAC2,6-bis(3-tert-butylcarbazol-9-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1cc(-c2ccccc2C(F)(F)F)cc(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)c1C#N
InChIInChI=1S/C46H38F3N3/c1-44(2,3)29-19-21-40-34(25-29)32-14-8-11-17-38(32)51(40)42-23-28(31-13-7-10-16-37(31)46(47,48)49)24-43(36(42)27-50)52-39-18-12-9-15-33(39)35-26-30(45(4,5)6)20-22-41(35)52/h7-26H,1-6H3
InChIKeyQFPMUUDVWWMIHU-UHFFFAOYSA-N
MW689.83 g/mol
LogP13.03
Rot. Bonds3

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

2,6-bis(3-tert-butylcarbazol-9-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 137386438) has the molecular formula C46H38F3N3 and a molecular weight of 689.83 g/mol. Its IUPAC name is 2,6-bis(3-tert-butylcarbazol-9-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2,6-bis(3-tert-butylcarbazol-9-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile
PubChem CID137386438
Molecular FormulaC46H38F3N3
Molecular Weight689.83 g/mol
Exact Mass689.30
IUPAC Name2,6-bis(3-tert-butylcarbazol-9-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1cc(-c2ccccc2C(F)(F)F)cc(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)c1C#N
InChIInChI=1S/C46H38F3N3/c1-44(2,3)29-19-21-40-34(25-29)32-14-8-11-17-38(32)51(40)42-23-28(31-13-7-10-16-37(31)46(47,48)49)24-43(36(42)27-50)52-39-18-12-9-15-33(39)35-26-30(45(4,5)6)20-22-41(35)52/h7-26H,1-6H3
InChIKeyQFPMUUDVWWMIHU-UHFFFAOYSA-N
XLogP13.03
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.83
LogP ≤ 513.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2,4-bis(trifluoromethyl)phenyl]-2,6-bis(2-tert-butylcarbazol-9-yl)benzonitrile
CID 134473616
2,6-bis(3-tert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295573
2,6-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386832
2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
CID 139402103
4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 162609134
2,6-bis(2-tert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(3-tert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(2,7-ditert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 159110725
4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 137382226
2,6-bis(5-phenylindolo[3,2-c]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386767
2,6-bis[2-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386835
4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 134287557
2,6-bis[3-(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 162571728
4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile
CID 153302970

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(3-tert-butylcarbazol-9-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2,6-bis(3-tert-butylcarbazol-9-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile (CID 137386438) is 2,6-bis(3-tert-butylcarbazol-9-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2,6-bis(3-tert-butylcarbazol-9-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2,6-bis(3-tert-butylcarbazol-9-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile is CC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1cc(-c2ccccc2C(F)(F)F)cc(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)c1C#N.
What is the InChIKey of 2,6-bis(3-tert-butylcarbazol-9-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is QFPMUUDVWWMIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38F3N3/c1-44(2,3)29-19-21-40-34(25-29)32-14-8-11-17-38(32)51(40)42-23-28(31-13-7-10-16-37(31)46(47,48)49)24-43(36(42)27-50)52-39-18-12-9-15-33(39)35-26-30(45(4,5)6)20-22-41(35)52/h7-26H,1-6H3.
What are the key properties of 2,6-bis(3-tert-butylcarbazol-9-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile?
2,6-bis(3-tert-butylcarbazol-9-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 689.83 g/mol, XLogP of 13.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(3-tert-butylcarbazol-9-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 137386438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).