2,5-bis(3-tert-butylcarbazol-9-yl)-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile

C47H37F3N4 — CID 155427652

IUPAC2,5-bis(3-tert-butylcarbazol-9-yl)-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1cc(-c2cc(C#N)cc(C(F)(F)F)c2)c(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)cc1C#N
InChIInChI=1S/C47H37F3N4/c1-45(2,3)31-15-17-41-37(23-31)34-11-7-9-13-39(34)53(41)43-25-36(29-19-28(26-51)20-33(21-29)47(48,49)50)44(22-30(43)27-52)54-40-14-10-8-12-35(40)38-24-32(46(4,5)6)16-18-42(38)54/h7-25H,1-6H3
InChIKeyPTYAOTWVBVMRKT-UHFFFAOYSA-N
MW714.84 g/mol
LogP12.90
Rot. Bonds3

About 2,5-bis(3-tert-butylcarbazol-9-yl)-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile

2,5-bis(3-tert-butylcarbazol-9-yl)-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 155427652) has the molecular formula C47H37F3N4 and a molecular weight of 714.84 g/mol. Its IUPAC name is 2,5-bis(3-tert-butylcarbazol-9-yl)-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2,5-bis(3-tert-butylcarbazol-9-yl)-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
PubChem CID155427652
Molecular FormulaC47H37F3N4
Molecular Weight714.84 g/mol
Exact Mass714.30
IUPAC Name2,5-bis(3-tert-butylcarbazol-9-yl)-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1cc(-c2cc(C#N)cc(C(F)(F)F)c2)c(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)cc1C#N
InChIInChI=1S/C47H37F3N4/c1-45(2,3)31-15-17-41-37(23-31)34-11-7-9-13-39(34)53(41)43-25-36(29-19-28(26-51)20-33(21-29)47(48,49)50)44(22-30(43)27-52)54-40-14-10-8-12-35(40)38-24-32(46(4,5)6)16-18-42(38)54/h7-25H,1-6H3
InChIKeyPTYAOTWVBVMRKT-UHFFFAOYSA-N
XLogP12.90
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.84
LogP ≤ 512.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,5-bis(3-tert-butylcarbazol-9-yl)-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile 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-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 134287533
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
4-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-ditert-butylcarbazol-9-yl)-5-(2,7-ditert-butylcarbazol-9-yl)benzonitrile
CID 134300623
4-[9-[2-cyano-5-[3-cyano-5-(trifluoromethyl)phenyl]-4-[3-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 137386904
2-(2,6-ditert-butylcarbazol-9-yl)-5-(2,7-ditert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295590
5-[2,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]benzene-1,3-dicarbonitrile
CID 149305061
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
4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]benzonitrile
CID 137386762
4,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155218065
4-(3-cyano-5-methylphenyl)-2,5-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 159351324
4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 155427496
4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile
CID 137386760

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(3-tert-butylcarbazol-9-yl)-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2,5-bis(3-tert-butylcarbazol-9-yl)-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile (CID 155427652) is 2,5-bis(3-tert-butylcarbazol-9-yl)-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2,5-bis(3-tert-butylcarbazol-9-yl)-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2,5-bis(3-tert-butylcarbazol-9-yl)-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile is CC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1cc(-c2cc(C#N)cc(C(F)(F)F)c2)c(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)cc1C#N.
What is the InChIKey of 2,5-bis(3-tert-butylcarbazol-9-yl)-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is PTYAOTWVBVMRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H37F3N4/c1-45(2,3)31-15-17-41-37(23-31)34-11-7-9-13-39(34)53(41)43-25-36(29-19-28(26-51)20-33(21-29)47(48,49)50)44(22-30(43)27-52)54-40-14-10-8-12-35(40)38-24-32(46(4,5)6)16-18-42(38)54/h7-25H,1-6H3.
What are the key properties of 2,5-bis(3-tert-butylcarbazol-9-yl)-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile?
2,5-bis(3-tert-butylcarbazol-9-yl)-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 714.84 g/mol, XLogP of 12.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(3-tert-butylcarbazol-9-yl)-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 155427652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).