3,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile

C52H54N4 — CID 134296232

IUPAC3,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile
SMILESCC(C)(C)c1ccc2c3ccc(C(C)(C)C)cc3n(-c3cc(C#N)cc(-n4c5cc(C(C)(C)C)ccc5c5ccc(C(C)(C)C)cc54)c3-c3ccncc3)c2c1
InChIInChI=1S/C52H54N4/c1-49(2,3)34-13-17-38-39-18-14-35(50(4,5)6)28-43(39)55(42(38)27-34)46-25-32(31-53)26-47(48(46)33-21-23-54-24-22-33)56-44-29-36(51(7,8)9)15-19-40(44)41-20-16-37(30-45(41)56)52(10,11)12/h13-30H,1-12H3
InChIKeyGXPPZHQRGOAWCR-UHFFFAOYSA-N
MW735.03 g/mol
LogP14.00
Rot. Bonds3

About 3,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile

3,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile (PubChem CID 134296232) has the molecular formula C52H54N4 and a molecular weight of 735.03 g/mol. Its IUPAC name is 3,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile.

Molecular Properties

Compound Name3,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile
PubChem CID134296232
Molecular FormulaC52H54N4
Molecular Weight735.03 g/mol
Exact Mass734.43
IUPAC Name3,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile
SMILESCC(C)(C)c1ccc2c3ccc(C(C)(C)C)cc3n(-c3cc(C#N)cc(-n4c5cc(C(C)(C)C)ccc5c5ccc(C(C)(C)C)cc54)c3-c3ccncc3)c2c1
InChIInChI=1S/C52H54N4/c1-49(2,3)34-13-17-38-39-18-14-35(50(4,5)6)28-43(39)55(42(38)27-34)46-25-32(31-53)26-47(48(46)33-21-23-54-24-22-33)56-44-29-36(51(7,8)9)15-19-40(44)41-20-16-37(30-45(41)56)52(10,11)12/h13-30H,1-12H3
InChIKeyGXPPZHQRGOAWCR-UHFFFAOYSA-N
XLogP14.00
TPSA46.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.03
LogP ≤ 514.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile 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

9-[5-cyano-3-(2,7-dicyanocarbazol-9-yl)-2-pyridin-4-ylphenyl]carbazole-2,7-dicarbonitrile
CID 134292629
3,5-bis(2,7-diphenylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile
CID 134296240
9-[5-cyano-3-(2-cyanocarbazol-9-yl)-2-pyridin-4-ylphenyl]carbazole-2-carbonitrile
CID 134292628
3,5-bis[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
CID 134302206
3,5-bis[2,7-bis(2-cyanophenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
CID 134302096
3,5-bis[2,7-bis(3-methylphenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile;3,5-bis[3,6-bis(3-methylphenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile;3,5-bis[3-(3-methylphenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
CID 161207738
3,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile;3,5-bis[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile;3,5-bis[2-(2-methylphenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile;3,5-bis[3-(2-methylphenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile;3,5-bis[2-methyl-7-(trifluoromethyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile;3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-5-(3,6-dimethylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile;3-(3-methylcarbazol-9-yl)-4-pyridin-4-yl-5-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 160699124
3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 154040956
2-[3-cyano-4-(2,7-ditert-butylcarbazol-9-yl)phenyl]pyrimidine-5-carbonitrile
CID 171739753
2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile
CID 134292888
3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
CID 134296253
2,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile
CID 134292650

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile?
The IUPAC name of 3,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile (CID 134296232) is 3,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile.
What is the SMILES notation for 3,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile?
The canonical SMILES for 3,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile is CC(C)(C)c1ccc2c3ccc(C(C)(C)C)cc3n(-c3cc(C#N)cc(-n4c5cc(C(C)(C)C)ccc5c5ccc(C(C)(C)C)cc54)c3-c3ccncc3)c2c1.
What is the InChIKey of 3,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile?
The InChIKey is GXPPZHQRGOAWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54N4/c1-49(2,3)34-13-17-38-39-18-14-35(50(4,5)6)28-43(39)55(42(38)27-34)46-25-32(31-53)26-47(48(46)33-21-23-54-24-22-33)56-44-29-36(51(7,8)9)15-19-40(44)41-20-16-37(30-45(41)56)52(10,11)12/h13-30H,1-12H3.
What are the key properties of 3,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile?
3,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile has a molecular weight of 735.03 g/mol, XLogP of 14.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile is sourced from PubChem (CID 134296232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).