5-[4,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-cyanophenyl]benzene-1,3-dicarbonitrile

C43H17F12N5 — CID 162612288

IUPAC5-[4,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-cyanophenyl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)cc(-c2cc(-n3c4ccc(C(F)(F)F)cc4c4cc(C(F)(F)F)ccc43)c(-n3c4ccc(C(F)(F)F)cc4c4cc(C(F)(F)F)ccc43)cc2C#N)c1
InChIInChI=1S/C43H17F12N5/c44-40(45,46)25-1-5-34-30(13-25)31-14-26(41(47,48)49)2-6-35(31)59(34)38-12-24(20-58)29(23-10-21(18-56)9-22(11-23)19-57)17-39(38)60-36-7-3-27(42(50,51)52)15-32(36)33-16-28(43(53,54)55)4-8-37(33)60/h1-17H
InChIKeyPUFZXPRUBKPZKI-UHFFFAOYSA-N
MW831.62 g/mol
LogP13.24
Rot. Bonds3

About 5-[4,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-cyanophenyl]benzene-1,3-dicarbonitrile

5-[4,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-cyanophenyl]benzene-1,3-dicarbonitrile (PubChem CID 162612288) has the molecular formula C43H17F12N5 and a molecular weight of 831.62 g/mol. Its IUPAC name is 5-[4,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-cyanophenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[4,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-cyanophenyl]benzene-1,3-dicarbonitrile
PubChem CID162612288
Molecular FormulaC43H17F12N5
Molecular Weight831.62 g/mol
Exact Mass831.13
IUPAC Name5-[4,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-cyanophenyl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)cc(-c2cc(-n3c4ccc(C(F)(F)F)cc4c4cc(C(F)(F)F)ccc43)c(-n3c4ccc(C(F)(F)F)cc4c4cc(C(F)(F)F)ccc43)cc2C#N)c1
InChIInChI=1S/C43H17F12N5/c44-40(45,46)25-1-5-34-30(13-25)31-14-26(41(47,48)49)2-6-35(31)59(34)38-12-24(20-58)29(23-10-21(18-56)9-22(11-23)19-57)17-39(38)60-36-7-3-27(42(50,51)52)15-32(36)33-16-28(43(53,54)55)4-8-37(33)60/h1-17H
InChIKeyPUFZXPRUBKPZKI-UHFFFAOYSA-N
XLogP13.24
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.62
LogP ≤ 513.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[4,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-cyanophenyl]benzene-1,3-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155218065
2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 134287528
5-[2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]benzene-1,3-dicarbonitrile
CID 139538864
4,5-bis[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[3,5-bis(trifluoromethyl)phenyl]benzonitrile
CID 134300498
5-[9-[4-[3,6-bis(3,5-dicyanophenyl)carbazol-9-yl]-5-[3,5-bis(trifluoromethyl)phenyl]-2-cyanophenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 134300579
2,5-bis(3-tert-butylcarbazol-9-yl)-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155427652
2,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155427396
4,5-bis[2,7-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155427412
4,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-(6-phenyl-2-pyridinyl)benzonitrile
CID 147088605
5-[9-[2-[2,7-bis(3,5-dicyanophenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]-5-cyanophenyl]-7-(3,5-dicyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 134473751
5-[9-[2-cyano-5-[3-cyano-5-(trifluoromethyl)phenyl]-4-[3-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 137386723
2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 134287516

Frequently Asked Questions

What is the IUPAC name of 5-[4,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-cyanophenyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[4,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-cyanophenyl]benzene-1,3-dicarbonitrile (CID 162612288) is 5-[4,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-cyanophenyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[4,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-cyanophenyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[4,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-cyanophenyl]benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(-c2cc(-n3c4ccc(C(F)(F)F)cc4c4cc(C(F)(F)F)ccc43)c(-n3c4ccc(C(F)(F)F)cc4c4cc(C(F)(F)F)ccc43)cc2C#N)c1.
What is the InChIKey of 5-[4,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-cyanophenyl]benzene-1,3-dicarbonitrile?
The InChIKey is PUFZXPRUBKPZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H17F12N5/c44-40(45,46)25-1-5-34-30(13-25)31-14-26(41(47,48)49)2-6-35(31)59(34)38-12-24(20-58)29(23-10-21(18-56)9-22(11-23)19-57)17-39(38)60-36-7-3-27(42(50,51)52)15-32(36)33-16-28(43(53,54)55)4-8-37(33)60/h1-17H.
What are the key properties of 5-[4,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-cyanophenyl]benzene-1,3-dicarbonitrile?
5-[4,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-cyanophenyl]benzene-1,3-dicarbonitrile has a molecular weight of 831.62 g/mol, XLogP of 13.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-cyanophenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 162612288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).