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

C52H28F3N5 — CID 142465777

IUPAC3-[2,5-bis[3-(4-cyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(C(F)(F)F)c(-n3c4ccccc4c4cc(-c5ccc(C#N)cc5)ccc43)cc2-c2cccc(C#N)c2)cc1
InChIInChI=1S/C52H28F3N5/c53-52(54,55)45-28-50(59-46-10-3-1-8-40(46)43-25-37(20-22-48(43)59)35-16-12-32(29-56)13-17-35)42(39-7-5-6-34(24-39)31-58)27-51(45)60-47-11-4-2-9-41(47)44-26-38(21-23-49(44)60)36-18-14-33(30-57)15-19-36/h1-28H
InChIKeyQKURCBWMQKCYCG-UHFFFAOYSA-N
MW779.83 g/mol
LogP13.52
Rot. Bonds5

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

3-[2,5-bis[3-(4-cyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 142465777) has the molecular formula C52H28F3N5 and a molecular weight of 779.83 g/mol. Its IUPAC name is 3-[2,5-bis[3-(4-cyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[2,5-bis[3-(4-cyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
PubChem CID142465777
Molecular FormulaC52H28F3N5
Molecular Weight779.83 g/mol
Exact Mass779.23
IUPAC Name3-[2,5-bis[3-(4-cyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(C(F)(F)F)c(-n3c4ccccc4c4cc(-c5ccc(C#N)cc5)ccc43)cc2-c2cccc(C#N)c2)cc1
InChIInChI=1S/C52H28F3N5/c53-52(54,55)45-28-50(59-46-10-3-1-8-40(46)43-25-37(20-22-48(43)59)35-16-12-32(29-56)13-17-35)42(39-7-5-6-34(24-39)31-58)27-51(45)60-47-11-4-2-9-41(47)44-26-38(21-23-49(44)60)36-18-14-33(30-57)15-19-36/h1-28H
InChIKeyQKURCBWMQKCYCG-UHFFFAOYSA-N
XLogP13.52
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.83
LogP ≤ 513.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 155377796
3-[2,5-bis(3-tert-butylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile
CID 155377959
5-[9-[5-(3-cyanophenyl)-2-[3-(3,5-dicyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 146238202
9-[2-(3-cyanophenyl)-4-(2,7-dicyanocarbazol-9-yl)-5-(trifluoromethyl)phenyl]carbazole-2,7-dicarbonitrile
CID 146237938
3-[4-[2-[9-[4-(3-cyanophenyl)-2-(2-phenylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-2-phenylcarbazol-3-yl]-3-phenylcarbazol-9-yl]-5-(3-phenylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]benzonitrile
CID 146892582
3-[2,5-bis(1-methylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile
CID 159791827
3-[5-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(3-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(3-cyanophenyl)carbazol-9-yl]benzonitrile
CID 138498988
3-[2,5-bis[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 155377828
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
3-[5-[2,6-bis(trifluoromethyl)phenyl]-2-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)benzonitrile
CID 138500021
3-[4,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]benzonitrile
CID 142465982
2,5-bis[3-(4-cyanophenyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 137381430

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-bis[3-(4-cyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 3-[2,5-bis[3-(4-cyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile (CID 142465777) is 3-[2,5-bis[3-(4-cyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 3-[2,5-bis[3-(4-cyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 3-[2,5-bis[3-(4-cyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile is N#Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(C(F)(F)F)c(-n3c4ccccc4c4cc(-c5ccc(C#N)cc5)ccc43)cc2-c2cccc(C#N)c2)cc1.
What is the InChIKey of 3-[2,5-bis[3-(4-cyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is QKURCBWMQKCYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H28F3N5/c53-52(54,55)45-28-50(59-46-10-3-1-8-40(46)43-25-37(20-22-48(43)59)35-16-12-32(29-56)13-17-35)42(39-7-5-6-34(24-39)31-58)27-51(45)60-47-11-4-2-9-41(47)44-26-38(21-23-49(44)60)36-18-14-33(30-57)15-19-36/h1-28H.
What are the key properties of 3-[2,5-bis[3-(4-cyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile?
3-[2,5-bis[3-(4-cyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 779.83 g/mol, XLogP of 13.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-bis[3-(4-cyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 142465777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).