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

C54H30F3N11 — CID 142502046

IUPAC2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)c(-c2cccc(C(F)(F)F)c2)cc1-n1c2ccc(-c3ncccn3)cc2c2cc(-c3ncccn3)ccc21
InChIInChI=1S/C54H30F3N11/c55-54(56,57)38-7-1-6-32(24-38)39-30-48(67-44-12-8-33(50-59-16-2-17-60-50)25-40(44)41-26-34(9-13-45(41)67)51-61-18-3-19-62-51)37(31-58)29-49(39)68-46-14-10-35(52-63-20-4-21-64-52)27-42(46)43-28-36(11-15-47(43)68)53-65-22-5-23-66-53/h1-30H
InChIKeyFXAHLCWHLMYRQD-UHFFFAOYSA-N
MW889.91 g/mol
LogP12.27
Rot. Bonds7

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

2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 142502046) has the molecular formula C54H30F3N11 and a molecular weight of 889.91 g/mol. Its IUPAC name is 2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
PubChem CID142502046
Molecular FormulaC54H30F3N11
Molecular Weight889.91 g/mol
Exact Mass889.26
IUPAC Name2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)c(-c2cccc(C(F)(F)F)c2)cc1-n1c2ccc(-c3ncccn3)cc2c2cc(-c3ncccn3)ccc21
InChIInChI=1S/C54H30F3N11/c55-54(56,57)38-7-1-6-32(24-38)39-30-48(67-44-12-8-33(50-59-16-2-17-60-50)25-40(44)41-26-34(9-13-45(41)67)51-61-18-3-19-62-51)37(31-58)29-49(39)68-46-14-10-35(52-63-20-4-21-64-52)27-42(46)43-28-36(11-15-47(43)68)53-65-22-5-23-66-53/h1-30H
InChIKeyFXAHLCWHLMYRQD-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-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile
CID 137386760
3,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 137386643
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-isocyanophenyl)-2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 155646815
4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[3-(2-phenyl-3-pyridinyl)carbazol-9-yl]benzonitrile
CID 137386784
4-(3,5-difluorophenyl)-2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 148646626
9-[2-cyano-4-(2,7-dicyanocarbazol-9-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]carbazole-2,7-dicarbonitrile
CID 142502036
2,5-bis[2-(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 142501945
3-[4,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]benzonitrile
CID 142465982
9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(trifluoromethyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 138486552
2,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 138729233
4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]benzonitrile
CID 137386762

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile (CID 142502046) is 2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cc(-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)c(-c2cccc(C(F)(F)F)c2)cc1-n1c2ccc(-c3ncccn3)cc2c2cc(-c3ncccn3)ccc21.
What is the InChIKey of 2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is FXAHLCWHLMYRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30F3N11/c55-54(56,57)38-7-1-6-32(24-38)39-30-48(67-44-12-8-33(50-59-16-2-17-60-50)25-40(44)41-26-34(9-13-45(41)67)51-61-18-3-19-62-51)37(31-58)29-49(39)68-46-14-10-35(52-63-20-4-21-64-52)27-42(46)43-28-36(11-15-47(43)68)53-65-22-5-23-66-53/h1-30H.
What are the key properties of 2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile?
2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-[3-(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 2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 142502046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).