3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile

C47H25F6N7 — CID 137392931

IUPAC3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccc(-c4ncccn4)cc32)ccc(-c2c(C(F)(F)F)cccc2C(F)(F)F)c1-n1c2ccccc2c2ccc(-c3ncccn3)cc21
InChIInChI=1S/C47H25F6N7/c48-46(49,50)35-10-5-11-36(47(51,52)53)42(35)33-18-19-39(59-37-12-3-1-8-29(37)31-16-14-27(24-40(31)59)44-55-20-6-21-56-44)34(26-54)43(33)60-38-13-4-2-9-30(38)32-17-15-28(25-41(32)60)45-57-22-7-23-58-45/h1-25H
InChIKeyXCFNFENFWKGCOA-UHFFFAOYSA-N
MW801.75 g/mol
LogP12.37
Rot. Bonds5

About 3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile

3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile (PubChem CID 137392931) has the molecular formula C47H25F6N7 and a molecular weight of 801.75 g/mol. Its IUPAC name is 3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
PubChem CID137392931
Molecular FormulaC47H25F6N7
Molecular Weight801.75 g/mol
Exact Mass801.21
IUPAC Name3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccc(-c4ncccn4)cc32)ccc(-c2c(C(F)(F)F)cccc2C(F)(F)F)c1-n1c2ccccc2c2ccc(-c3ncccn3)cc21
InChIInChI=1S/C47H25F6N7/c48-46(49,50)35-10-5-11-36(47(51,52)53)42(35)33-18-19-39(59-37-12-3-1-8-29(37)31-16-14-27(24-40(31)59)44-55-20-6-21-56-44)34(26-54)43(33)60-38-13-4-2-9-30(38)32-17-15-28(25-41(32)60)45-57-22-7-23-58-45/h1-25H
InChIKeyXCFNFENFWKGCOA-UHFFFAOYSA-N
XLogP12.37
TPSA85.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.75
LogP ≤ 512.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-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

3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile
CID 137381557
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
3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4-cyanophenyl)carbazol-9-yl]benzonitrile
CID 146520055
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-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 137381588
3-(2,6-difluorophenyl)-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 154959875
3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 146519991
2,6-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-3-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 137381579
2,6-bis[3,6-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-3-[2,6-bis(trifluoromethyl)phenyl]benzonitrile
CID 146520059
3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis(11-phenylindolo[2,3-a]carbazol-12-yl)benzonitrile
CID 137382258
2,6-bis(2-carbazol-9-ylcarbazol-9-yl)-3-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386541

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile?
The IUPAC name of 3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile (CID 137392931) is 3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile is N#Cc1c(-n2c3ccccc3c3ccc(-c4ncccn4)cc32)ccc(-c2c(C(F)(F)F)cccc2C(F)(F)F)c1-n1c2ccccc2c2ccc(-c3ncccn3)cc21.
What is the InChIKey of 3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile?
The InChIKey is XCFNFENFWKGCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H25F6N7/c48-46(49,50)35-10-5-11-36(47(51,52)53)42(35)33-18-19-39(59-37-12-3-1-8-29(37)31-16-14-27(24-40(31)59)44-55-20-6-21-56-44)34(26-54)43(33)60-38-13-4-2-9-30(38)32-17-15-28(25-41(32)60)45-57-22-7-23-58-45/h1-25H.
What are the key properties of 3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile?
3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile has a molecular weight of 801.75 g/mol, XLogP of 12.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 137392931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).