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

C53H27F6N5 — CID 146520055

IUPAC3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4-cyanophenyl)carbazol-9-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c4ccccc4n(-c4ccc(-c5c(C(F)(F)F)cccc5C(F)(F)F)c(-n5c6ccccc6c6ccc(-c7ccc(C#N)cc7)cc65)c4C#N)c3c2)cc1
InChIInChI=1S/C53H27F6N5/c54-52(55,56)43-8-5-9-44(53(57,58)59)50(43)41-24-25-47(63-45-10-3-1-6-37(45)39-22-20-35(26-48(39)63)33-16-12-31(28-60)13-17-33)42(30-62)51(41)64-46-11-4-2-7-38(46)40-23-21-36(27-49(40)64)34-18-14-32(29-61)15-19-34/h1-27H
InChIKeyGHHAGBUGIDXXBM-UHFFFAOYSA-N
MW847.82 g/mol
LogP14.53
Rot. Bonds5

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

3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4-cyanophenyl)carbazol-9-yl]benzonitrile (PubChem CID 146520055) has the molecular formula C53H27F6N5 and a molecular weight of 847.82 g/mol. Its IUPAC name is 3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4-cyanophenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4-cyanophenyl)carbazol-9-yl]benzonitrile
PubChem CID146520055
Molecular FormulaC53H27F6N5
Molecular Weight847.82 g/mol
Exact Mass847.22
IUPAC Name3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4-cyanophenyl)carbazol-9-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c4ccccc4n(-c4ccc(-c5c(C(F)(F)F)cccc5C(F)(F)F)c(-n5c6ccccc6c6ccc(-c7ccc(C#N)cc7)cc65)c4C#N)c3c2)cc1
InChIInChI=1S/C53H27F6N5/c54-52(55,56)43-8-5-9-44(53(57,58)59)50(43)41-24-25-47(63-45-10-3-1-6-37(45)39-22-20-35(26-48(39)63)33-16-12-31(28-60)13-17-33)42(30-62)51(41)64-46-11-4-2-7-38(46)40-23-21-36(27-49(40)64)34-18-14-32(29-61)15-19-34/h1-27H
InChIKeyGHHAGBUGIDXXBM-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

9-[4-[2,6-bis(trifluoromethyl)phenyl]-2-cyano-3-(2-cyanocarbazol-9-yl)phenyl]carbazole-2-carbonitrile
CID 137393096
3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 142508809
3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 137392931
3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
CID 146520993
2,6-bis[2-(4-cyanophenyl)carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155427397
3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 137381588
2-[2,6-bis(trifluoromethyl)phenyl]-4,5-bis[2-(4-cyanophenyl)carbazol-9-yl]benzonitrile
CID 137393375
3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 146519991
3-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile
CID 138498857
2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155427685
4-[9-[2-isocyano-3-[2-(4-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile
CID 158190682
3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile
CID 137381557

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4-cyanophenyl)carbazol-9-yl]benzonitrile?
The IUPAC name of 3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4-cyanophenyl)carbazol-9-yl]benzonitrile (CID 146520055) is 3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4-cyanophenyl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4-cyanophenyl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4-cyanophenyl)carbazol-9-yl]benzonitrile is N#Cc1ccc(-c2ccc3c4ccccc4n(-c4ccc(-c5c(C(F)(F)F)cccc5C(F)(F)F)c(-n5c6ccccc6c6ccc(-c7ccc(C#N)cc7)cc65)c4C#N)c3c2)cc1.
What is the InChIKey of 3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4-cyanophenyl)carbazol-9-yl]benzonitrile?
The InChIKey is GHHAGBUGIDXXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H27F6N5/c54-52(55,56)43-8-5-9-44(53(57,58)59)50(43)41-24-25-47(63-45-10-3-1-6-37(45)39-22-20-35(26-48(39)63)33-16-12-31(28-60)13-17-33)42(30-62)51(41)64-46-11-4-2-7-38(46)40-23-21-36(27-49(40)64)34-18-14-32(29-61)15-19-34/h1-27H.
What are the key properties of 3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4-cyanophenyl)carbazol-9-yl]benzonitrile?
3-[2,6-bis(trifluoromethyl)phenyl]-2,6-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 3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4-cyanophenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 146520055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).