4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile

C55H29F3N12 — CID 137386909

IUPAC4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile
SMILESN#Cc1cc(-c2cc(-n3c4cc(-c5ncccn5)ccc4c4ccc(-c5ncccn5)cc43)c(C#N)cc2-n2c3cc(-c4ncccn4)ccc3c3ccc(-c4ncccn4)cc32)cc(C(F)(F)F)c1
InChIInChI=1S/C55H29F3N12/c56-55(57,58)39-22-32(30-59)21-37(23-39)44-29-45(69-46-24-33(51-61-13-1-14-62-51)5-9-40(46)41-10-6-34(25-47(41)69)52-63-15-2-16-64-52)38(31-60)28-50(44)70-48-26-35(53-65-17-3-18-66-53)7-11-42(48)43-12-8-36(27-49(43)70)54-67-19-4-20-68-54/h1-29H
InChIKeyUDFYEKHWLCRBGQ-UHFFFAOYSA-N
MW914.92 g/mol
LogP12.14
Rot. Bonds7

About 4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile

4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile (PubChem CID 137386909) has the molecular formula C55H29F3N12 and a molecular weight of 914.92 g/mol. Its IUPAC name is 4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile
PubChem CID137386909
Molecular FormulaC55H29F3N12
Molecular Weight914.92 g/mol
Exact Mass914.26
IUPAC Name4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile
SMILESN#Cc1cc(-c2cc(-n3c4cc(-c5ncccn5)ccc4c4ccc(-c5ncccn5)cc43)c(C#N)cc2-n2c3cc(-c4ncccn4)ccc3c3ccc(-c4ncccn4)cc32)cc(C(F)(F)F)c1
InChIInChI=1S/C55H29F3N12/c56-55(57,58)39-22-32(30-59)21-37(23-39)44-29-45(69-46-24-33(51-61-13-1-14-62-51)5-9-40(46)41-10-6-34(25-47(41)69)52-63-15-2-16-64-52)38(31-60)28-50(44)70-48-26-35(53-65-17-3-18-66-53)7-11-42(48)43-12-8-36(27-49(43)70)54-67-19-4-20-68-54/h1-29H
InChIKeyUDFYEKHWLCRBGQ-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-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile?
The IUPAC name of 4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile (CID 137386909) is 4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile is N#Cc1cc(-c2cc(-n3c4cc(-c5ncccn5)ccc4c4ccc(-c5ncccn5)cc43)c(C#N)cc2-n2c3cc(-c4ncccn4)ccc3c3ccc(-c4ncccn4)cc32)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile?
The InChIKey is UDFYEKHWLCRBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H29F3N12/c56-55(57,58)39-22-32(30-59)21-37(23-39)44-29-45(69-46-24-33(51-61-13-1-14-62-51)5-9-40(46)41-10-6-34(25-47(41)69)52-63-15-2-16-64-52)38(31-60)28-50(44)70-48-26-35(53-65-17-3-18-66-53)7-11-42(48)43-12-8-36(27-49(43)70)54-67-19-4-20-68-54/h1-29H.
What are the key properties of 4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile?
4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-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 4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 137386909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).