3,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile

C54H30F3N11 — CID 137386634

IUPAC3,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-n2c3cc(-c4ncccn4)ccc3c3ccc(-c4ncccn4)cc32)c(-c2ccccc2C(F)(F)F)c(-n2c3cc(-c4ncccn4)ccc3c3ccc(-c4ncccn4)cc32)c1
InChIInChI=1S/C54H30F3N11/c55-54(56,57)42-8-2-1-7-41(42)49-47(67-43-27-33(50-59-17-3-18-60-50)9-13-37(43)38-14-10-34(28-44(38)67)51-61-19-4-20-62-51)25-32(31-58)26-48(49)68-45-29-35(52-63-21-5-22-64-52)11-15-39(45)40-16-12-36(30-46(40)68)53-65-23-6-24-66-53/h1-30H
InChIKeyPPGSOMFTIZSTRK-UHFFFAOYSA-N
MW889.91 g/mol
LogP12.27
Rot. Bonds7

About 3,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile

3,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 137386634) has the molecular formula C54H30F3N11 and a molecular weight of 889.91 g/mol. Its IUPAC name is 3,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
PubChem CID137386634
Molecular FormulaC54H30F3N11
Molecular Weight889.91 g/mol
Exact Mass889.26
IUPAC Name3,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-n2c3cc(-c4ncccn4)ccc3c3ccc(-c4ncccn4)cc32)c(-c2ccccc2C(F)(F)F)c(-n2c3cc(-c4ncccn4)ccc3c3ccc(-c4ncccn4)cc32)c1
InChIInChI=1S/C54H30F3N11/c55-54(56,57)42-8-2-1-7-41(42)49-47(67-43-27-33(50-59-17-3-18-60-50)9-13-37(43)38-14-10-34(28-44(38)67)51-61-19-4-20-62-51)25-32(31-58)26-48(49)68-45-29-35(52-63-21-5-22-64-52)11-15-39(45)40-16-12-36(30-46(40)68)53-65-23-6-24-66-53/h1-30H
InChIKeyPPGSOMFTIZSTRK-UHFFFAOYSA-N
XLogP12.27
TPSA136.77 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.91
LogP ≤ 512.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-yl}-2-pyridin-3-yl-6,7,8,9-tetrahydro-pyrimido[4,5-b]indolizine-10-carbonitrile
CID 10051663
4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-yl}-2-pyridin-4-yl-6,7,8,9-tetrahydro-pyrimido[4,5-b]indolizine-10-carbonitrile
CID 11454819
4-[5-[2-(Difluoromethyl)-1-methylbenzimidazol-5-yl]-8-[4-(dimethylamino)piperidin-1-yl]imidazo[1,5-a]pyrazin-6-yl]benzonitrile
CID 118647486
US9944647, Example 52
CID 122584004
1-methyl-4-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrrole-2-carbonitrile
CID 142751755
5-[[4-[4-(Trifluoromethyl)phenyl]indol-1-yl]methyl]pyrimidine-2,4-diamine
CID 134153211
4,6-Bis(3-(9H-carbazol-9-yl)phenyl)pyrimidine
CID 71269928
3,3'-Di(9H-pyrido(2,3-b)-indol-9-yl)biphenyl
CID 102107926
2,5-Bis(4-(carbazol-9-yl)phenyl)pyrimidine
CID 60086810
2,6-Bis(3-(carbazol-9-yl)phenyl)pyrimidine
CID 102416966
14-Carbazol-9-yl-11-phenyl-12-[3-(trifluoromethyl)phenyl]-12-aza-9-azoniatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9(13),10-pentaene;bromide
CID 19974051
1-N,1-N-dibenzyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazoline-1,3-diamine
CID 21106368

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 3,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile (CID 137386634) is 3,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 3,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 3,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cc(-n2c3cc(-c4ncccn4)ccc3c3ccc(-c4ncccn4)cc32)c(-c2ccccc2C(F)(F)F)c(-n2c3cc(-c4ncccn4)ccc3c3ccc(-c4ncccn4)cc32)c1.
What is the InChIKey of 3,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is PPGSOMFTIZSTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30F3N11/c55-54(56,57)42-8-2-1-7-41(42)49-47(67-43-27-33(50-59-17-3-18-60-50)9-13-37(43)38-14-10-34(28-44(38)67)51-61-19-4-20-62-51)25-32(31-58)26-48(49)68-45-29-35(52-63-21-5-22-64-52)11-15-39(45)40-16-12-36(30-46(40)68)53-65-23-6-24-66-53/h1-30H.
What are the key properties of 3,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile?
3,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 889.91 g/mol, XLogP of 12.27, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 137386634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).