3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile

C55H29F3N12 — CID 137381557

IUPAC3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile
SMILESN#Cc1cccc(C(F)(F)F)c1-c1ccc(-n2c3cc(-c4ncccn4)ccc3c3ccc(-c4ncccn4)cc32)c(C#N)c1-n1c2cc(-c3ncccn3)ccc2c2ccc(-c3ncccn3)cc21
InChIInChI=1S/C55H29F3N12/c56-55(57,58)43-7-1-6-36(30-59)49(43)41-16-17-44(69-45-26-32(51-61-18-2-19-62-51)8-12-37(45)38-13-9-33(27-46(38)69)52-63-20-3-21-64-52)42(31-60)50(41)70-47-28-34(53-65-22-4-23-66-53)10-14-39(47)40-15-11-35(29-48(40)70)54-67-24-5-25-68-54/h1-29H
InChIKeyMIBAJULIRDWYLT-UHFFFAOYSA-N
MW914.92 g/mol
LogP12.14
Rot. Bonds7

About 3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile

3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile (PubChem CID 137381557) has the molecular formula C55H29F3N12 and a molecular weight of 914.92 g/mol. Its IUPAC name is 3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile
PubChem CID137381557
Molecular FormulaC55H29F3N12
Molecular Weight914.92 g/mol
Exact Mass914.26
IUPAC Name3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile
SMILESN#Cc1cccc(C(F)(F)F)c1-c1ccc(-n2c3cc(-c4ncccn4)ccc3c3ccc(-c4ncccn4)cc32)c(C#N)c1-n1c2cc(-c3ncccn3)ccc2c2ccc(-c3ncccn3)cc21
InChIInChI=1S/C55H29F3N12/c56-55(57,58)43-7-1-6-36(30-59)49(43)41-16-17-44(69-45-26-32(51-61-18-2-19-62-51)8-12-37(45)38-13-9-33(27-46(38)69)52-63-20-3-21-64-52)42(31-60)50(41)70-47-28-34(53-65-22-4-23-66-53)10-14-39(47)40-15-11-35(29-48(40)70)54-67-24-5-25-68-54/h1-29H
InChIKeyMIBAJULIRDWYLT-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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Related Compounds

3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 137392931
2,6-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-3-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 137381579
3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 137381588
3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
CID 146520993
3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 137381734
3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4-cyanophenyl)carbazol-9-yl]benzonitrile
CID 146520055
3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis(11-phenylindolo[2,3-a]carbazol-12-yl)benzonitrile
CID 137382258
9-[4-[2,6-bis(trifluoromethyl)phenyl]-2-cyano-3-(2-cyanocarbazol-9-yl)phenyl]carbazole-2-carbonitrile
CID 137393096
3-(2,6-difluorophenyl)-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 154959875
2,6-bis[2,7-bis(2-phenyl-4-pyridinyl)carbazol-9-yl]-3-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386428
3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 142508809
2,6-bis[2,7-bis(2-cyanophenyl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile
CID 146519971

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile?
The IUPAC name of 3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile (CID 137381557) is 3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile is N#Cc1cccc(C(F)(F)F)c1-c1ccc(-n2c3cc(-c4ncccn4)ccc3c3ccc(-c4ncccn4)cc32)c(C#N)c1-n1c2cc(-c3ncccn3)ccc2c2ccc(-c3ncccn3)cc21.
What is the InChIKey of 3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile?
The InChIKey is MIBAJULIRDWYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H29F3N12/c56-55(57,58)43-7-1-6-36(30-59)49(43)41-16-17-44(69-45-26-32(51-61-18-2-19-62-51)8-12-37(45)38-13-9-33(27-46(38)69)52-63-20-3-21-64-52)42(31-60)50(41)70-47-28-34(53-65-22-4-23-66-53)10-14-39(47)40-15-11-35(29-48(40)70)54-67-24-5-25-68-54/h1-29H.
What are the key properties of 3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile?
3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2,7-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 3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 137381557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).