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

C53H41F6N3 — CID 138499668

IUPAC3-[4-[3,5-bis(trifluoromethyl)phenyl]-2-(3-tert-butylcarbazol-9-yl)phenyl]-4-(3-tert-butylcarbazol-9-yl)benzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1ccc(C#N)cc1-c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-n1c2ccccc2c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C53H41F6N3/c1-50(2,3)34-17-21-47-42(28-34)38-11-7-9-13-44(38)61(47)46-20-15-31(30-60)23-41(46)40-19-16-32(33-24-36(52(54,55)56)27-37(25-33)53(57,58)59)26-49(40)62-45-14-10-8-12-39(45)43-29-35(51(4,5)6)18-22-48(43)62/h7-29H,1-6H3
InChIKeyFYUVIQFHJNGJAE-UHFFFAOYSA-N
MW833.92 g/mol
LogP15.72
Rot. Bonds4

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

3-[4-[3,5-bis(trifluoromethyl)phenyl]-2-(3-tert-butylcarbazol-9-yl)phenyl]-4-(3-tert-butylcarbazol-9-yl)benzonitrile (PubChem CID 138499668) has the molecular formula C53H41F6N3 and a molecular weight of 833.92 g/mol. Its IUPAC name is 3-[4-[3,5-bis(trifluoromethyl)phenyl]-2-(3-tert-butylcarbazol-9-yl)phenyl]-4-(3-tert-butylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name3-[4-[3,5-bis(trifluoromethyl)phenyl]-2-(3-tert-butylcarbazol-9-yl)phenyl]-4-(3-tert-butylcarbazol-9-yl)benzonitrile
PubChem CID138499668
Molecular FormulaC53H41F6N3
Molecular Weight833.92 g/mol
Exact Mass833.32
IUPAC Name3-[4-[3,5-bis(trifluoromethyl)phenyl]-2-(3-tert-butylcarbazol-9-yl)phenyl]-4-(3-tert-butylcarbazol-9-yl)benzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1ccc(C#N)cc1-c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-n1c2ccccc2c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C53H41F6N3/c1-50(2,3)34-17-21-47-42(28-34)38-11-7-9-13-44(38)61(47)46-20-15-31(30-60)23-41(46)40-19-16-32(33-24-36(52(54,55)56)27-37(25-33)53(57,58)59)26-49(40)62-45-14-10-8-12-39(45)43-29-35(51(4,5)6)18-22-48(43)62/h7-29H,1-6H3
InChIKeyFYUVIQFHJNGJAE-UHFFFAOYSA-N
XLogP15.72
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.92
LogP ≤ 515.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[9-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-[3-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 138499701
3-(3,6-ditert-butylcarbazol-9-yl)-4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 157240447
3-(3,6-ditert-butylcarbazol-9-yl)-4-[2-(3,6-ditert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 160546418
4-[3-[3-carbazol-9-yl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-3-[2-[3-[3-carbazol-9-yl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-5-cyanophenyl]benzonitrile
CID 167035242
3-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-4-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 138499904
3-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(3-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(3-cyanophenyl)carbazol-9-yl]benzonitrile
CID 138499490
4-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 138498906
4-carbazol-9-yl-3-[2-carbazol-9-yl-4-(trifluoromethyl)phenyl]benzonitrile
CID 139526319
4-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 138499308
4-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-[2-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499958
4-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-[3-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 146409764
3-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(3,5-dimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 138499454

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3,5-bis(trifluoromethyl)phenyl]-2-(3-tert-butylcarbazol-9-yl)phenyl]-4-(3-tert-butylcarbazol-9-yl)benzonitrile?
The IUPAC name of 3-[4-[3,5-bis(trifluoromethyl)phenyl]-2-(3-tert-butylcarbazol-9-yl)phenyl]-4-(3-tert-butylcarbazol-9-yl)benzonitrile (CID 138499668) is 3-[4-[3,5-bis(trifluoromethyl)phenyl]-2-(3-tert-butylcarbazol-9-yl)phenyl]-4-(3-tert-butylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 3-[4-[3,5-bis(trifluoromethyl)phenyl]-2-(3-tert-butylcarbazol-9-yl)phenyl]-4-(3-tert-butylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 3-[4-[3,5-bis(trifluoromethyl)phenyl]-2-(3-tert-butylcarbazol-9-yl)phenyl]-4-(3-tert-butylcarbazol-9-yl)benzonitrile is CC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1ccc(C#N)cc1-c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-n1c2ccccc2c2cc(C(C)(C)C)ccc21.
What is the InChIKey of 3-[4-[3,5-bis(trifluoromethyl)phenyl]-2-(3-tert-butylcarbazol-9-yl)phenyl]-4-(3-tert-butylcarbazol-9-yl)benzonitrile?
The InChIKey is FYUVIQFHJNGJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H41F6N3/c1-50(2,3)34-17-21-47-42(28-34)38-11-7-9-13-44(38)61(47)46-20-15-31(30-60)23-41(46)40-19-16-32(33-24-36(52(54,55)56)27-37(25-33)53(57,58)59)26-49(40)62-45-14-10-8-12-39(45)43-29-35(51(4,5)6)18-22-48(43)62/h7-29H,1-6H3.
What are the key properties of 3-[4-[3,5-bis(trifluoromethyl)phenyl]-2-(3-tert-butylcarbazol-9-yl)phenyl]-4-(3-tert-butylcarbazol-9-yl)benzonitrile?
3-[4-[3,5-bis(trifluoromethyl)phenyl]-2-(3-tert-butylcarbazol-9-yl)phenyl]-4-(3-tert-butylcarbazol-9-yl)benzonitrile has a molecular weight of 833.92 g/mol, XLogP of 15.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3,5-bis(trifluoromethyl)phenyl]-2-(3-tert-butylcarbazol-9-yl)phenyl]-4-(3-tert-butylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 138499668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).