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

C46H26F3N7 — CID 137386643

IUPAC3,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-[3-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3cc(-c4ncccn4)ccc32)c(-c2cccc(C(F)(F)F)c2)c(-n2c3ccccc3c3cc(-c4ncccn4)ccc32)c1
InChIInChI=1S/C46H26F3N7/c47-46(48,49)32-9-5-8-29(24-32)43-41(55-37-12-3-1-10-33(37)35-25-30(14-16-39(35)55)44-51-18-6-19-52-44)22-28(27-50)23-42(43)56-38-13-4-2-11-34(38)36-26-31(15-17-40(36)56)45-53-20-7-21-54-45/h1-26H
InChIKeyHLCTTYZSNPUSPW-UHFFFAOYSA-N
MW733.76 g/mol
LogP11.35
Rot. Bonds5

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

3,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-[3-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 137386643) has the molecular formula C46H26F3N7 and a molecular weight of 733.76 g/mol. Its IUPAC name is 3,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-[3-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-[3-(trifluoromethyl)phenyl]benzonitrile
PubChem CID137386643
Molecular FormulaC46H26F3N7
Molecular Weight733.76 g/mol
Exact Mass733.22
IUPAC Name3,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-[3-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3cc(-c4ncccn4)ccc32)c(-c2cccc(C(F)(F)F)c2)c(-n2c3ccccc3c3cc(-c4ncccn4)ccc32)c1
InChIInChI=1S/C46H26F3N7/c47-46(48,49)32-9-5-8-29(24-32)43-41(55-37-12-3-1-10-33(37)35-25-30(14-16-39(35)55)44-51-18-6-19-52-44)22-28(27-50)23-42(43)56-38-13-4-2-11-34(38)36-26-31(15-17-40(36)56)45-53-20-7-21-54-45/h1-26H
InChIKeyHLCTTYZSNPUSPW-UHFFFAOYSA-N
XLogP11.35
TPSA85.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.76
LogP ≤ 511.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-[3-(trifluoromethyl)phenyl]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

9-[3-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenyl]-3,6-di(pyrimidin-2-yl)carbazole
CID 162571789
4-(3-cyano-5-methylphenyl)-3,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 159631677
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 134287704
4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile
CID 155427641
4-(3-cyanophenyl)-3,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile
CID 142465963
2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 142502046
3,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295696
4-(3-cyanophenyl)-3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 162083816
3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 154040956
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 134300530
3-[4,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]benzonitrile
CID 142465982
4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile
CID 137386760

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-[3-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 3,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-[3-(trifluoromethyl)phenyl]benzonitrile (CID 137386643) is 3,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-[3-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 3,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-[3-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 3,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-[3-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cc(-n2c3ccccc3c3cc(-c4ncccn4)ccc32)c(-c2cccc(C(F)(F)F)c2)c(-n2c3ccccc3c3cc(-c4ncccn4)ccc32)c1.
What is the InChIKey of 3,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-[3-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is HLCTTYZSNPUSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26F3N7/c47-46(48,49)32-9-5-8-29(24-32)43-41(55-37-12-3-1-10-33(37)35-25-30(14-16-39(35)55)44-51-18-6-19-52-44)22-28(27-50)23-42(43)56-38-13-4-2-11-34(38)36-26-31(15-17-40(36)56)45-53-20-7-21-54-45/h1-26H.
What are the key properties of 3,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-[3-(trifluoromethyl)phenyl]benzonitrile?
3,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-[3-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 733.76 g/mol, XLogP of 11.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-[3-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 137386643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).