4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile

C55H29F3N12 — CID 137386760

IUPAC4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile
SMILESN#Cc1cc(-c2cc(-n3c4ccc(-c5ncccn5)cc4c4cc(-c5ncccn5)ccc43)c(C#N)cc2-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C55H29F3N12/c56-55(57,58)39-22-32(30-59)21-37(23-39)40-29-49(69-45-9-5-33(51-61-13-1-14-62-51)24-41(45)42-25-34(6-10-46(42)69)52-63-15-2-16-64-52)38(31-60)28-50(40)70-47-11-7-35(53-65-17-3-18-66-53)26-43(47)44-27-36(8-12-48(44)70)54-67-19-4-20-68-54/h1-29H
InChIKeyAGAHUZRMVABPFA-UHFFFAOYSA-N
MW914.92 g/mol
LogP12.14
Rot. Bonds7

About 4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile

4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile (PubChem CID 137386760) has the molecular formula C55H29F3N12 and a molecular weight of 914.92 g/mol. Its IUPAC name is 4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile
PubChem CID137386760
Molecular FormulaC55H29F3N12
Molecular Weight914.92 g/mol
Exact Mass914.26
IUPAC Name4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile
SMILESN#Cc1cc(-c2cc(-n3c4ccc(-c5ncccn5)cc4c4cc(-c5ncccn5)ccc43)c(C#N)cc2-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C55H29F3N12/c56-55(57,58)39-22-32(30-59)21-37(23-39)40-29-49(69-45-9-5-33(51-61-13-1-14-62-51)24-41(45)42-25-34(6-10-46(42)69)52-63-15-2-16-64-52)38(31-60)28-50(40)70-47-11-7-35(53-65-17-3-18-66-53)26-43(47)44-27-36(8-12-48(44)70)54-67-19-4-20-68-54/h1-29H
InChIKeyAGAHUZRMVABPFA-UHFFFAOYSA-N
XLogP12.14
TPSA160.56 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500914.92
LogP ≤ 512.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 142502046
5-[9-[4-[3,6-bis(3,5-dicyanophenyl)carbazol-9-yl]-5-[3,5-bis(trifluoromethyl)phenyl]-2-cyanophenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 134300579
5-[9-[2-cyano-5-[3-cyano-5-(trifluoromethyl)phenyl]-4-[3-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 137386723
4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[3-(2-phenyl-3-pyridinyl)carbazol-9-yl]benzonitrile
CID 137386784
4-[9-[2-cyano-5-[3-cyano-5-(trifluoromethyl)phenyl]-4-[3-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 137386904
2,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155427396
4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]benzonitrile
CID 137386762
2,5-bis(3-tert-butylcarbazol-9-yl)-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155427652
2-[3-cyano-5-(trifluoromethyl)phenyl]-4,5-bis[3-(2-phenyl-3-pyridinyl)carbazol-9-yl]benzonitrile
CID 155427705
4-(3,5-difluorophenyl)-2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 148646626
5-[2,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]benzene-1,3-dicarbonitrile
CID 149305061
3-[2,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile
CID 146394115

Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile?
The IUPAC name of 4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile (CID 137386760) is 4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile is N#Cc1cc(-c2cc(-n3c4ccc(-c5ncccn5)cc4c4cc(-c5ncccn5)ccc43)c(C#N)cc2-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile?
The InChIKey is AGAHUZRMVABPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H29F3N12/c56-55(57,58)39-22-32(30-59)21-37(23-39)40-29-49(69-45-9-5-33(51-61-13-1-14-62-51)24-41(45)42-25-34(6-10-46(42)69)52-63-15-2-16-64-52)38(31-60)28-50(40)70-47-11-7-35(53-65-17-3-18-66-53)26-43(47)44-27-36(8-12-48(44)70)54-67-19-4-20-68-54/h1-29H.
What are the key properties of 4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile?
4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile has a molecular weight of 914.92 g/mol, XLogP of 12.14, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 137386760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).