2,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile

C52H54N4 — CID 134292650

IUPAC2,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-c2ccncc2)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)cc1C#N
InChIInChI=1S/C52H54N4/c1-49(2,3)34-13-17-43-39(26-34)40-27-35(50(4,5)6)14-18-44(40)55(43)47-30-38(32-21-23-54-24-22-32)48(25-33(47)31-53)56-45-19-15-36(51(7,8)9)28-41(45)42-29-37(52(10,11)12)16-20-46(42)56/h13-30H,1-12H3
InChIKeyYJNWTYIZWSFUNT-UHFFFAOYSA-N
MW735.03 g/mol
LogP14.00
Rot. Bonds3

About 2,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile

2,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile (PubChem CID 134292650) has the molecular formula C52H54N4 and a molecular weight of 735.03 g/mol. Its IUPAC name is 2,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile.

Molecular Properties

Compound Name2,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile
PubChem CID134292650
Molecular FormulaC52H54N4
Molecular Weight735.03 g/mol
Exact Mass734.43
IUPAC Name2,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-c2ccncc2)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)cc1C#N
InChIInChI=1S/C52H54N4/c1-49(2,3)34-13-17-43-39(26-34)40-27-35(50(4,5)6)14-18-44(40)55(43)47-30-38(32-21-23-54-24-22-32)48(25-33(47)31-53)56-45-19-15-36(51(7,8)9)28-41(45)42-29-37(52(10,11)12)16-20-46(42)56/h13-30H,1-12H3
InChIKeyYJNWTYIZWSFUNT-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

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Related Compounds

2,5-bis(3-tert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile
CID 134292536
4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 134287533
2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile
CID 134292888
4-pyridin-4-yl-2,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 134292666
4-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-ditert-butylcarbazol-9-yl)-5-(2,7-ditert-butylcarbazol-9-yl)benzonitrile
CID 134300623
4-(3,6-ditert-butylcarbazol-9-yl)-2-pyridin-4-ylbenzonitrile
CID 138565463
2,5-bis(3-tert-butylcarbazol-9-yl)-4-(2,6-diphenyl-4-pyridinyl)benzonitrile
CID 134292760
2-(2,6-ditert-butylcarbazol-9-yl)-5-(2,7-ditert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295590
2,5-bis(3-tert-butylcarbazol-9-yl)-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155427652
2,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile
CID 138728920
4-[5-(4-cyanophenyl)-2,4-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile
CID 166831232
4-[3-tert-butyl-6-[1-[9-[9-[2-(2-carbazol-9-ylcarbazol-9-yl)-5-cyano-4-pyridin-4-ylphenyl]carbazol-2-yl]carbazol-3-yl]-2-methylpropan-2-yl]carbazol-9-yl]-5-(3,6-ditert-butylcarbazol-9-yl)-2-pyridin-4-ylbenzonitrile
CID 134292580

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile?
The IUPAC name of 2,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile (CID 134292650) is 2,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile.
What is the SMILES notation for 2,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile?
The canonical SMILES for 2,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-c2ccncc2)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)cc1C#N.
What is the InChIKey of 2,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile?
The InChIKey is YJNWTYIZWSFUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54N4/c1-49(2,3)34-13-17-43-39(26-34)40-27-35(50(4,5)6)14-18-44(40)55(43)47-30-38(32-21-23-54-24-22-32)48(25-33(47)31-53)56-45-19-15-36(51(7,8)9)28-41(45)42-29-37(52(10,11)12)16-20-46(42)56/h13-30H,1-12H3.
What are the key properties of 2,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile?
2,5-bis(3,6-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 2,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile is sourced from PubChem (CID 134292650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).