2-[2,6-bis(trifluoromethyl)phenyl]-4,5-bis[2-(4-cyanophenyl)carbazol-9-yl]benzonitrile

C53H27F6N5 — CID 137393375

IUPAC2-[2,6-bis(trifluoromethyl)phenyl]-4,5-bis[2-(4-cyanophenyl)carbazol-9-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c4ccccc4n(-c4cc(C#N)c(-c5c(C(F)(F)F)cccc5C(F)(F)F)cc4-n4c5ccccc5c5ccc(-c6ccc(C#N)cc6)cc54)c3c2)cc1
InChIInChI=1S/C53H27F6N5/c54-52(55,56)43-8-5-9-44(53(57,58)59)51(43)42-27-50(64-46-11-4-2-7-39(46)41-23-21-36(25-48(41)64)34-18-14-32(29-61)15-19-34)49(26-37(42)30-62)63-45-10-3-1-6-38(45)40-22-20-35(24-47(40)63)33-16-12-31(28-60)13-17-33/h1-27H
InChIKeyVNJGVWUQLZTURP-UHFFFAOYSA-N
MW847.82 g/mol
LogP14.53
Rot. Bonds5

About 2-[2,6-bis(trifluoromethyl)phenyl]-4,5-bis[2-(4-cyanophenyl)carbazol-9-yl]benzonitrile

2-[2,6-bis(trifluoromethyl)phenyl]-4,5-bis[2-(4-cyanophenyl)carbazol-9-yl]benzonitrile (PubChem CID 137393375) has the molecular formula C53H27F6N5 and a molecular weight of 847.82 g/mol. Its IUPAC name is 2-[2,6-bis(trifluoromethyl)phenyl]-4,5-bis[2-(4-cyanophenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name2-[2,6-bis(trifluoromethyl)phenyl]-4,5-bis[2-(4-cyanophenyl)carbazol-9-yl]benzonitrile
PubChem CID137393375
Molecular FormulaC53H27F6N5
Molecular Weight847.82 g/mol
Exact Mass847.22
IUPAC Name2-[2,6-bis(trifluoromethyl)phenyl]-4,5-bis[2-(4-cyanophenyl)carbazol-9-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c4ccccc4n(-c4cc(C#N)c(-c5c(C(F)(F)F)cccc5C(F)(F)F)cc4-n4c5ccccc5c5ccc(-c6ccc(C#N)cc6)cc54)c3c2)cc1
InChIInChI=1S/C53H27F6N5/c54-52(55,56)43-8-5-9-44(53(57,58)59)51(43)42-27-50(64-46-11-4-2-7-39(46)41-23-21-36(25-48(41)64)34-18-14-32(29-61)15-19-34)49(26-37(42)30-62)63-45-10-3-1-6-38(45)40-22-20-35(24-47(40)63)33-16-12-31(28-60)13-17-33/h1-27H
InChIKeyVNJGVWUQLZTURP-UHFFFAOYSA-N
XLogP14.53
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.82
LogP ≤ 514.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-bis[3-(4-cyanophenyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 137381430
3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4-cyanophenyl)carbazol-9-yl]benzonitrile
CID 146520055
2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-3-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile
CID 138500036
4-[9-[2-cyano-5-[2-cyano-6-(trifluoromethyl)phenyl]-3-[2-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 137381753
4,5-bis[2-(4-cyanophenyl)carbazol-9-yl]-2-(6-phenyl-2-pyridinyl)benzonitrile
CID 155216774
4-[2,6-bis(trifluoromethyl)phenyl]-3,5-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 137392780
4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]-5-(3-phenylcarbazol-9-yl)benzonitrile
CID 146519822
4-[2,6-bis(trifluoromethyl)phenyl]-2,5-bis[2-(6-phenyl-3-pyridinyl)carbazol-9-yl]benzonitrile
CID 137392575
4,5-bis(2-tert-butylcarbazol-9-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile
CID 159441695
4-[2,7-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-2-[2-cyano-6-(trifluoromethyl)phenyl]-5-[2-(5-phenyl-2-pyridinyl)-7-(6-phenyl-3-pyridinyl)carbazol-9-yl]benzonitrile
CID 163947146
2-(2,6-diphenylcarbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386339
5-[9-[5-(3-cyanophenyl)-2-[2-(3,5-dicyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 146238206

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis(trifluoromethyl)phenyl]-4,5-bis[2-(4-cyanophenyl)carbazol-9-yl]benzonitrile?
The IUPAC name of 2-[2,6-bis(trifluoromethyl)phenyl]-4,5-bis[2-(4-cyanophenyl)carbazol-9-yl]benzonitrile (CID 137393375) is 2-[2,6-bis(trifluoromethyl)phenyl]-4,5-bis[2-(4-cyanophenyl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 2-[2,6-bis(trifluoromethyl)phenyl]-4,5-bis[2-(4-cyanophenyl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 2-[2,6-bis(trifluoromethyl)phenyl]-4,5-bis[2-(4-cyanophenyl)carbazol-9-yl]benzonitrile is N#Cc1ccc(-c2ccc3c4ccccc4n(-c4cc(C#N)c(-c5c(C(F)(F)F)cccc5C(F)(F)F)cc4-n4c5ccccc5c5ccc(-c6ccc(C#N)cc6)cc54)c3c2)cc1.
What is the InChIKey of 2-[2,6-bis(trifluoromethyl)phenyl]-4,5-bis[2-(4-cyanophenyl)carbazol-9-yl]benzonitrile?
The InChIKey is VNJGVWUQLZTURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H27F6N5/c54-52(55,56)43-8-5-9-44(53(57,58)59)51(43)42-27-50(64-46-11-4-2-7-39(46)41-23-21-36(25-48(41)64)34-18-14-32(29-61)15-19-34)49(26-37(42)30-62)63-45-10-3-1-6-38(45)40-22-20-35(24-47(40)63)33-16-12-31(28-60)13-17-33/h1-27H.
What are the key properties of 2-[2,6-bis(trifluoromethyl)phenyl]-4,5-bis[2-(4-cyanophenyl)carbazol-9-yl]benzonitrile?
2-[2,6-bis(trifluoromethyl)phenyl]-4,5-bis[2-(4-cyanophenyl)carbazol-9-yl]benzonitrile has a molecular weight of 847.82 g/mol, XLogP of 14.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis(trifluoromethyl)phenyl]-4,5-bis[2-(4-cyanophenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 137393375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).