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

C55H29F6N11 — CID 137393392

IUPAC2-[2,6-bis(trifluoromethyl)phenyl]-4,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile
SMILESN#Cc1cc(-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)c(-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)cc1-c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C55H29F6N11/c56-54(57,58)41-6-1-7-42(55(59,60)61)49(41)36-29-48(72-45-14-10-33(52-67-20-4-21-68-52)26-39(45)40-27-34(11-15-46(40)72)53-69-22-5-23-70-53)47(28-35(36)30-62)71-43-12-8-31(50-63-16-2-17-64-50)24-37(43)38-25-32(9-13-44(38)71)51-65-18-3-19-66-51/h1-29H
InChIKeyHLJFHDPQAPYLKF-UHFFFAOYSA-N
MW957.90 g/mol
LogP13.29
Rot. Bonds7

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

2-[2,6-bis(trifluoromethyl)phenyl]-4,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile (PubChem CID 137393392) has the molecular formula C55H29F6N11 and a molecular weight of 957.90 g/mol. Its IUPAC name is 2-[2,6-bis(trifluoromethyl)phenyl]-4,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name2-[2,6-bis(trifluoromethyl)phenyl]-4,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile
PubChem CID137393392
Molecular FormulaC55H29F6N11
Molecular Weight957.90 g/mol
Exact Mass957.25
IUPAC Name2-[2,6-bis(trifluoromethyl)phenyl]-4,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile
SMILESN#Cc1cc(-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)c(-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)cc1-c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C55H29F6N11/c56-54(57,58)41-6-1-7-42(55(59,60)61)49(41)36-29-48(72-45-14-10-33(52-67-20-4-21-68-52)26-39(45)40-27-34(11-15-46(40)72)53-69-22-5-23-70-53)47(28-35(36)30-62)71-43-12-8-31(50-63-16-2-17-64-50)24-37(43)38-25-32(9-13-44(38)71)51-65-18-3-19-66-51/h1-29H
InChIKeyHLJFHDPQAPYLKF-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 2-[2,6-bis(trifluoromethyl)phenyl]-4,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile?
The IUPAC name of 2-[2,6-bis(trifluoromethyl)phenyl]-4,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile (CID 137393392) is 2-[2,6-bis(trifluoromethyl)phenyl]-4,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 2-[2,6-bis(trifluoromethyl)phenyl]-4,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 2-[2,6-bis(trifluoromethyl)phenyl]-4,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile is N#Cc1cc(-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)c(-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)cc1-c1c(C(F)(F)F)cccc1C(F)(F)F.
What is the InChIKey of 2-[2,6-bis(trifluoromethyl)phenyl]-4,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile?
The InChIKey is HLJFHDPQAPYLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H29F6N11/c56-54(57,58)41-6-1-7-42(55(59,60)61)49(41)36-29-48(72-45-14-10-33(52-67-20-4-21-68-52)26-39(45)40-27-34(11-15-46(40)72)53-69-22-5-23-70-53)47(28-35(36)30-62)71-43-12-8-31(50-63-16-2-17-64-50)24-37(43)38-25-32(9-13-44(38)71)51-65-18-3-19-66-51/h1-29H.
What are the key properties of 2-[2,6-bis(trifluoromethyl)phenyl]-4,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile?
2-[2,6-bis(trifluoromethyl)phenyl]-4,5-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 2-[2,6-bis(trifluoromethyl)phenyl]-4,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 137393392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).