3,5-bis[3-(2-methylphenyl)carbazol-9-yl]-4-[2-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]benzonitrile

C55H38F3N3 — CID 146519828

IUPAC3,5-bis[3-(2-methylphenyl)carbazol-9-yl]-4-[2-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]benzonitrile
SMILESC=C(C)c1ccc(C(F)(F)F)cc1-c1c(-n2c3ccccc3c3cc(-c4ccccc4C)ccc32)cc(C#N)cc1-n1c2ccccc2c2cc(-c3ccccc3C)ccc21
InChIInChI=1S/C55H38F3N3/c1-33(2)40-24-23-39(55(56,57)58)31-47(40)54-52(60-48-19-11-9-17-43(48)45-29-37(21-25-50(45)60)41-15-7-5-13-34(41)3)27-36(32-59)28-53(54)61-49-20-12-10-18-44(49)46-30-38(22-26-51(46)61)42-16-8-6-14-35(42)4/h5-31H,1H2,2-4H3
InChIKeyLKOTYONFSBMCNX-UHFFFAOYSA-N
MW797.92 g/mol
LogP15.42
Rot. Bonds6

About 3,5-bis[3-(2-methylphenyl)carbazol-9-yl]-4-[2-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]benzonitrile

3,5-bis[3-(2-methylphenyl)carbazol-9-yl]-4-[2-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 146519828) has the molecular formula C55H38F3N3 and a molecular weight of 797.92 g/mol. Its IUPAC name is 3,5-bis[3-(2-methylphenyl)carbazol-9-yl]-4-[2-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3,5-bis[3-(2-methylphenyl)carbazol-9-yl]-4-[2-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]benzonitrile
PubChem CID146519828
Molecular FormulaC55H38F3N3
Molecular Weight797.92 g/mol
Exact Mass797.30
IUPAC Name3,5-bis[3-(2-methylphenyl)carbazol-9-yl]-4-[2-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]benzonitrile
SMILESC=C(C)c1ccc(C(F)(F)F)cc1-c1c(-n2c3ccccc3c3cc(-c4ccccc4C)ccc32)cc(C#N)cc1-n1c2ccccc2c2cc(-c3ccccc3C)ccc21
InChIInChI=1S/C55H38F3N3/c1-33(2)40-24-23-39(55(56,57)58)31-47(40)54-52(60-48-19-11-9-17-43(48)45-29-37(21-25-50(45)60)41-15-7-5-13-34(41)3)27-36(32-59)28-53(54)61-49-20-12-10-18-44(49)46-30-38(22-26-51(46)61)42-16-8-6-14-35(42)4/h5-31H,1H2,2-4H3
InChIKeyLKOTYONFSBMCNX-UHFFFAOYSA-N
XLogP15.42
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.92
LogP ≤ 515.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-bis[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
CID 138567372
4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 162609084
3,5-bis[2-(2-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386806
4-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 138499206
4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis[3-(2-cyanophenyl)carbazol-9-yl]benzonitrile
CID 134473623
3,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile;3,5-bis[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile;3,5-bis[2-(2-methylphenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile;3,5-bis[3-(2-methylphenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile;3,5-bis[2-methyl-7-(trifluoromethyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile;3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-5-(3,6-dimethylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile;3-(3-methylcarbazol-9-yl)-4-pyridin-4-yl-5-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 160699124
3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 153302743
3-[3-(4-cyanophenyl)carbazol-9-yl]-5-[3-(4-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]benzonitrile
CID 159127547
3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295670
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
3,5-bis[3-(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 154040624
3,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 153302790

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[3-(2-methylphenyl)carbazol-9-yl]-4-[2-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 3,5-bis[3-(2-methylphenyl)carbazol-9-yl]-4-[2-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]benzonitrile (CID 146519828) is 3,5-bis[3-(2-methylphenyl)carbazol-9-yl]-4-[2-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 3,5-bis[3-(2-methylphenyl)carbazol-9-yl]-4-[2-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 3,5-bis[3-(2-methylphenyl)carbazol-9-yl]-4-[2-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]benzonitrile is C=C(C)c1ccc(C(F)(F)F)cc1-c1c(-n2c3ccccc3c3cc(-c4ccccc4C)ccc32)cc(C#N)cc1-n1c2ccccc2c2cc(-c3ccccc3C)ccc21.
What is the InChIKey of 3,5-bis[3-(2-methylphenyl)carbazol-9-yl]-4-[2-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is LKOTYONFSBMCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38F3N3/c1-33(2)40-24-23-39(55(56,57)58)31-47(40)54-52(60-48-19-11-9-17-43(48)45-29-37(21-25-50(45)60)41-15-7-5-13-34(41)3)27-36(32-59)28-53(54)61-49-20-12-10-18-44(49)46-30-38(22-26-51(46)61)42-16-8-6-14-35(42)4/h5-31H,1H2,2-4H3.
What are the key properties of 3,5-bis[3-(2-methylphenyl)carbazol-9-yl]-4-[2-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]benzonitrile?
3,5-bis[3-(2-methylphenyl)carbazol-9-yl]-4-[2-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 797.92 g/mol, XLogP of 15.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[3-(2-methylphenyl)carbazol-9-yl]-4-[2-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 146519828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).