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

C54H30F3N11 — CID 137386713

IUPAC4,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-n2c3cc(-c4ncccn4)ccc3c3ccc(-c4ncccn4)cc32)c(-n2c3cc(-c4ncccn4)ccc3c3ccc(-c4ncccn4)cc32)cc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C54H30F3N11/c55-54(56,57)43-8-2-1-7-37(43)42-30-49(68-46-27-34(52-63-21-5-22-64-52)11-15-40(46)41-16-12-35(28-47(41)68)53-65-23-6-24-66-53)48(29-36(42)31-58)67-44-25-32(50-59-17-3-18-60-50)9-13-38(44)39-14-10-33(26-45(39)67)51-61-19-4-20-62-51/h1-30H
InChIKeyPISLBLZFSCOMAH-UHFFFAOYSA-N
MW889.91 g/mol
LogP12.27
Rot. Bonds7

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

4,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 137386713) has the molecular formula C54H30F3N11 and a molecular weight of 889.91 g/mol. Its IUPAC name is 4,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile
PubChem CID137386713
Molecular FormulaC54H30F3N11
Molecular Weight889.91 g/mol
Exact Mass889.26
IUPAC Name4,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-n2c3cc(-c4ncccn4)ccc3c3ccc(-c4ncccn4)cc32)c(-n2c3cc(-c4ncccn4)ccc3c3ccc(-c4ncccn4)cc32)cc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C54H30F3N11/c55-54(56,57)43-8-2-1-7-37(43)42-30-49(68-46-27-34(52-63-21-5-22-64-52)11-15-40(46)41-16-12-35(28-47(41)68)53-65-23-6-24-66-53)48(29-36(42)31-58)67-44-25-32(50-59-17-3-18-60-50)9-13-38(44)39-14-10-33(26-45(39)67)51-61-19-4-20-62-51/h1-30H
InChIKeyPISLBLZFSCOMAH-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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Frequently Asked Questions

What is the IUPAC name of 4,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 4,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile (CID 137386713) is 4,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 4,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 4,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cc(-n2c3cc(-c4ncccn4)ccc3c3ccc(-c4ncccn4)cc32)c(-n2c3cc(-c4ncccn4)ccc3c3ccc(-c4ncccn4)cc32)cc1-c1ccccc1C(F)(F)F.
What is the InChIKey of 4,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is PISLBLZFSCOMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30F3N11/c55-54(56,57)43-8-2-1-7-37(43)42-30-49(68-46-27-34(52-63-21-5-22-64-52)11-15-40(46)41-16-12-35(28-47(41)68)53-65-23-6-24-66-53)48(29-36(42)31-58)67-44-25-32(50-59-17-3-18-60-50)9-13-38(44)39-14-10-33(26-45(39)67)51-61-19-4-20-62-51/h1-30H.
What are the key properties of 4,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile?
4,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-[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 4,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-[2-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 137386713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).