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

C55H29F3N12 — CID 137381762

IUPAC4-[2-cyano-6-(trifluoromethyl)phenyl]-3,5-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)c(-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)c1
InChIInChI=1S/C55H29F3N12/c56-55(57,58)42-7-1-6-37(31-60)49(42)50-47(69-43-12-8-33(51-61-16-2-17-62-51)26-38(43)39-27-34(9-13-44(39)69)52-63-18-3-19-64-52)24-32(30-59)25-48(50)70-45-14-10-35(53-65-20-4-21-66-53)28-40(45)41-29-36(11-15-46(41)70)54-67-22-5-23-68-54/h1-29H
InChIKeyDEFDSSUACBBUSR-UHFFFAOYSA-N
MW914.92 g/mol
LogP12.14
Rot. Bonds7

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

4-[2-cyano-6-(trifluoromethyl)phenyl]-3,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile (PubChem CID 137381762) has the molecular formula C55H29F3N12 and a molecular weight of 914.92 g/mol. Its IUPAC name is 4-[2-cyano-6-(trifluoromethyl)phenyl]-3,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-cyano-6-(trifluoromethyl)phenyl]-3,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile
PubChem CID137381762
Molecular FormulaC55H29F3N12
Molecular Weight914.92 g/mol
Exact Mass914.26
IUPAC Name4-[2-cyano-6-(trifluoromethyl)phenyl]-3,5-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)c(-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)c1
InChIInChI=1S/C55H29F3N12/c56-55(57,58)42-7-1-6-37(31-60)49(42)50-47(69-43-12-8-33(51-61-16-2-17-62-51)26-38(43)39-27-34(9-13-44(39)69)52-63-18-3-19-64-52)24-32(30-59)25-48(50)70-45-14-10-35(53-65-20-4-21-66-53)28-40(45)41-29-36(11-15-46(41)70)54-67-22-5-23-68-54/h1-29H
InChIKeyDEFDSSUACBBUSR-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]-3,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile?
The IUPAC name of 4-[2-cyano-6-(trifluoromethyl)phenyl]-3,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile (CID 137381762) is 4-[2-cyano-6-(trifluoromethyl)phenyl]-3,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 4-[2-cyano-6-(trifluoromethyl)phenyl]-3,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 4-[2-cyano-6-(trifluoromethyl)phenyl]-3,5-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)c(-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)c1.
What is the InChIKey of 4-[2-cyano-6-(trifluoromethyl)phenyl]-3,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile?
The InChIKey is DEFDSSUACBBUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H29F3N12/c56-55(57,58)42-7-1-6-37(31-60)49(42)50-47(69-43-12-8-33(51-61-16-2-17-62-51)26-38(43)39-27-34(9-13-44(39)69)52-63-18-3-19-64-52)24-32(30-59)25-48(50)70-45-14-10-35(53-65-20-4-21-66-53)28-40(45)41-29-36(11-15-46(41)70)54-67-22-5-23-68-54/h1-29H.
What are the key properties of 4-[2-cyano-6-(trifluoromethyl)phenyl]-3,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile?
4-[2-cyano-6-(trifluoromethyl)phenyl]-3,5-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]-3,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 137381762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).