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

C55H29F3N12 — CID 137381785

IUPAC4-[2-cyano-6-(trifluoromethyl)phenyl]-2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile
SMILESN#Cc1cc(-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)c(-c2c(C#N)cccc2C(F)(F)F)cc1-n1c2ccc(-c3ncccn3)cc2c2cc(-c3ncccn3)ccc21
InChIInChI=1S/C55H29F3N12/c56-55(57,58)43-7-1-6-36(30-59)50(43)42-29-48(69-44-12-8-32(51-61-16-2-17-62-51)24-38(44)39-25-33(9-13-45(39)69)52-63-18-3-19-64-52)37(31-60)28-49(42)70-46-14-10-34(53-65-20-4-21-66-53)26-40(46)41-27-35(11-15-47(41)70)54-67-22-5-23-68-54/h1-29H
InChIKeyWGNCQSMGIJNFSW-UHFFFAOYSA-N
MW914.92 g/mol
LogP12.14
Rot. Bonds7

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

4-[2-cyano-6-(trifluoromethyl)phenyl]-2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile (PubChem CID 137381785) has the molecular formula C55H29F3N12 and a molecular weight of 914.92 g/mol. Its IUPAC name is 4-[2-cyano-6-(trifluoromethyl)phenyl]-2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-cyano-6-(trifluoromethyl)phenyl]-2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile
PubChem CID137381785
Molecular FormulaC55H29F3N12
Molecular Weight914.92 g/mol
Exact Mass914.26
IUPAC Name4-[2-cyano-6-(trifluoromethyl)phenyl]-2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile
SMILESN#Cc1cc(-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)c(-c2c(C#N)cccc2C(F)(F)F)cc1-n1c2ccc(-c3ncccn3)cc2c2cc(-c3ncccn3)ccc21
InChIInChI=1S/C55H29F3N12/c56-55(57,58)43-7-1-6-36(30-59)50(43)42-29-48(69-44-12-8-32(51-61-16-2-17-62-51)24-38(44)39-25-33(9-13-45(39)69)52-63-18-3-19-64-52)37(31-60)28-49(42)70-46-14-10-34(53-65-20-4-21-66-53)26-40(46)41-27-35(11-15-47(41)70)54-67-22-5-23-68-54/h1-29H
InChIKeyWGNCQSMGIJNFSW-UHFFFAOYSA-N
XLogP12.14
TPSA160.56 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500914.92
LogP ≤ 512.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 4-[2-cyano-6-(trifluoromethyl)phenyl]-2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile?
The IUPAC name of 4-[2-cyano-6-(trifluoromethyl)phenyl]-2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile (CID 137381785) is 4-[2-cyano-6-(trifluoromethyl)phenyl]-2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 4-[2-cyano-6-(trifluoromethyl)phenyl]-2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 4-[2-cyano-6-(trifluoromethyl)phenyl]-2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile is N#Cc1cc(-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)c(-c2c(C#N)cccc2C(F)(F)F)cc1-n1c2ccc(-c3ncccn3)cc2c2cc(-c3ncccn3)ccc21.
What is the InChIKey of 4-[2-cyano-6-(trifluoromethyl)phenyl]-2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile?
The InChIKey is WGNCQSMGIJNFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H29F3N12/c56-55(57,58)43-7-1-6-36(30-59)50(43)42-29-48(69-44-12-8-32(51-61-16-2-17-62-51)24-38(44)39-25-33(9-13-45(39)69)52-63-18-3-19-64-52)37(31-60)28-49(42)70-46-14-10-34(53-65-20-4-21-66-53)26-40(46)41-27-35(11-15-47(41)70)54-67-22-5-23-68-54/h1-29H.
What are the key properties of 4-[2-cyano-6-(trifluoromethyl)phenyl]-2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile?
4-[2-cyano-6-(trifluoromethyl)phenyl]-2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile has a molecular weight of 914.92 g/mol, XLogP of 12.14, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyano-6-(trifluoromethyl)phenyl]-2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 137381785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).