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

C54H30F3N11 — CID 137386367

IUPAC2,6-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-3-[2-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1c(-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)ccc(-c2ccccc2C(F)(F)F)c1-n1c2ccc(-c3ncccn3)cc2c2cc(-c3ncccn3)ccc21
InChIInChI=1S/C54H30F3N11/c55-54(56,57)43-8-2-1-7-36(43)37-13-18-48(67-44-14-9-32(50-59-19-3-20-60-50)27-38(44)39-28-33(10-15-45(39)67)51-61-21-4-22-62-51)42(31-58)49(37)68-46-16-11-34(52-63-23-5-24-64-52)29-40(46)41-30-35(12-17-47(41)68)53-65-25-6-26-66-53/h1-30H
InChIKeyVFAKRLBRVWWTMC-UHFFFAOYSA-N
MW889.91 g/mol
LogP12.27
Rot. Bonds7

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

2,6-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-3-[2-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 137386367) has the molecular formula C54H30F3N11 and a molecular weight of 889.91 g/mol. Its IUPAC name is 2,6-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-3-[2-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2,6-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-3-[2-(trifluoromethyl)phenyl]benzonitrile
PubChem CID137386367
Molecular FormulaC54H30F3N11
Molecular Weight889.91 g/mol
Exact Mass889.26
IUPAC Name2,6-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-3-[2-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1c(-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)ccc(-c2ccccc2C(F)(F)F)c1-n1c2ccc(-c3ncccn3)cc2c2cc(-c3ncccn3)ccc21
InChIInChI=1S/C54H30F3N11/c55-54(56,57)43-8-2-1-7-36(43)37-13-18-48(67-44-14-9-32(50-59-19-3-20-60-50)27-38(44)39-28-33(10-15-45(39)67)51-61-21-4-22-62-51)42(31-58)49(37)68-46-16-11-34(52-63-23-5-24-64-52)29-40(46)41-30-35(12-17-47(41)68)53-65-25-6-26-66-53/h1-30H
InChIKeyVFAKRLBRVWWTMC-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 2,6-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-3-[2-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2,6-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-3-[2-(trifluoromethyl)phenyl]benzonitrile (CID 137386367) is 2,6-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-3-[2-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2,6-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-3-[2-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2,6-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-3-[2-(trifluoromethyl)phenyl]benzonitrile is N#Cc1c(-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)ccc(-c2ccccc2C(F)(F)F)c1-n1c2ccc(-c3ncccn3)cc2c2cc(-c3ncccn3)ccc21.
What is the InChIKey of 2,6-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-3-[2-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is VFAKRLBRVWWTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30F3N11/c55-54(56,57)43-8-2-1-7-36(43)37-13-18-48(67-44-14-9-32(50-59-19-3-20-60-50)27-38(44)39-28-33(10-15-45(39)67)51-61-21-4-22-62-51)42(31-58)49(37)68-46-16-11-34(52-63-23-5-24-64-52)29-40(46)41-30-35(12-17-47(41)68)53-65-25-6-26-66-53/h1-30H.
What are the key properties of 2,6-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-3-[2-(trifluoromethyl)phenyl]benzonitrile?
2,6-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-3-[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 2,6-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-3-[2-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 137386367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).