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

C55H29F6N11 — CID 137392930

IUPAC3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile
SMILESN#Cc1c(-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)ccc(-c2c(C(F)(F)F)cccc2C(F)(F)F)c1-n1c2ccc(-c3ncccn3)cc2c2cc(-c3ncccn3)ccc21
InChIInChI=1S/C55H29F6N11/c56-54(57,58)41-6-1-7-42(55(59,60)61)48(41)35-12-17-47(71-43-13-8-31(50-63-18-2-19-64-50)26-36(43)37-27-32(9-14-44(37)71)51-65-20-3-21-66-51)40(30-62)49(35)72-45-15-10-33(52-67-22-4-23-68-52)28-38(45)39-29-34(11-16-46(39)72)53-69-24-5-25-70-53/h1-29H
InChIKeyGMDIKTNDHKTQBA-UHFFFAOYSA-N
MW957.90 g/mol
LogP13.29
Rot. Bonds7

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

3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile (PubChem CID 137392930) has the molecular formula C55H29F6N11 and a molecular weight of 957.90 g/mol. Its IUPAC name is 3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile
PubChem CID137392930
Molecular FormulaC55H29F6N11
Molecular Weight957.90 g/mol
Exact Mass957.25
IUPAC Name3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile
SMILESN#Cc1c(-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)ccc(-c2c(C(F)(F)F)cccc2C(F)(F)F)c1-n1c2ccc(-c3ncccn3)cc2c2cc(-c3ncccn3)ccc21
InChIInChI=1S/C55H29F6N11/c56-54(57,58)41-6-1-7-42(55(59,60)61)48(41)35-12-17-47(71-43-13-8-31(50-63-18-2-19-64-50)26-36(43)37-27-32(9-14-44(37)71)51-65-20-3-21-66-51)40(30-62)49(35)72-45-15-10-33(52-67-22-4-23-68-52)28-38(45)39-29-34(11-16-46(39)72)53-69-24-5-25-70-53/h1-29H
InChIKeyGMDIKTNDHKTQBA-UHFFFAOYSA-N
XLogP13.29
TPSA136.77 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.90
LogP ≤ 513.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile?
The IUPAC name of 3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile (CID 137392930) is 3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile is N#Cc1c(-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)ccc(-c2c(C(F)(F)F)cccc2C(F)(F)F)c1-n1c2ccc(-c3ncccn3)cc2c2cc(-c3ncccn3)ccc21.
What is the InChIKey of 3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile?
The InChIKey is GMDIKTNDHKTQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H29F6N11/c56-54(57,58)41-6-1-7-42(55(59,60)61)48(41)35-12-17-47(71-43-13-8-31(50-63-18-2-19-64-50)26-36(43)37-27-32(9-14-44(37)71)51-65-20-3-21-66-51)40(30-62)49(35)72-45-15-10-33(52-67-22-4-23-68-52)28-38(45)39-29-34(11-16-46(39)72)53-69-24-5-25-70-53/h1-29H.
What are the key properties of 3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile?
3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile has a molecular weight of 957.90 g/mol, XLogP of 13.29, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 137392930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).