2,5-bis(3-tert-butylcarbazol-9-yl)-4-(2,6-diphenyl-4-pyridinyl)benzonitrile

C56H46N4 — CID 134292760

IUPAC2,5-bis(3-tert-butylcarbazol-9-yl)-4-(2,6-diphenyl-4-pyridinyl)benzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)c2)c(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)cc1C#N
InChIInChI=1S/C56H46N4/c1-55(2,3)40-25-27-51-45(32-40)42-21-13-15-23-49(42)59(51)53-34-44(38-29-47(36-17-9-7-10-18-36)58-48(30-38)37-19-11-8-12-20-37)54(31-39(53)35-57)60-50-24-16-14-22-43(50)46-33-41(56(4,5)6)26-28-52(46)60/h7-34H,1-6H3
InChIKeyUUPDPNWWYYVUFU-UHFFFAOYSA-N
MW775.01 g/mol
LogP14.74
Rot. Bonds5

About 2,5-bis(3-tert-butylcarbazol-9-yl)-4-(2,6-diphenyl-4-pyridinyl)benzonitrile

2,5-bis(3-tert-butylcarbazol-9-yl)-4-(2,6-diphenyl-4-pyridinyl)benzonitrile (PubChem CID 134292760) has the molecular formula C56H46N4 and a molecular weight of 775.01 g/mol. Its IUPAC name is 2,5-bis(3-tert-butylcarbazol-9-yl)-4-(2,6-diphenyl-4-pyridinyl)benzonitrile.

Molecular Properties

Compound Name2,5-bis(3-tert-butylcarbazol-9-yl)-4-(2,6-diphenyl-4-pyridinyl)benzonitrile
PubChem CID134292760
Molecular FormulaC56H46N4
Molecular Weight775.01 g/mol
Exact Mass774.37
IUPAC Name2,5-bis(3-tert-butylcarbazol-9-yl)-4-(2,6-diphenyl-4-pyridinyl)benzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)c2)c(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)cc1C#N
InChIInChI=1S/C56H46N4/c1-55(2,3)40-25-27-51-45(32-40)42-21-13-15-23-49(42)59(51)53-34-44(38-29-47(36-17-9-7-10-18-36)58-48(30-38)37-19-11-8-12-20-37)54(31-39(53)35-57)60-50-24-16-14-22-43(50)46-33-41(56(4,5)6)26-28-52(46)60/h7-34H,1-6H3
InChIKeyUUPDPNWWYYVUFU-UHFFFAOYSA-N
XLogP14.74
TPSA46.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.01
LogP ≤ 514.74
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
2,5-bis(3-tert-butylcarbazol-9-yl)-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155427652
2,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile
CID 134292650
3-tert-butyl-9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 155463309
4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 134287533
4,5-bis[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenyl-4-pyridinyl)benzonitrile
CID 134302142
4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]benzonitrile
CID 137386762
9-[2-cyano-4-(3,6-dicyanocarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole-3,6-dicarbonitrile
CID 155217704
4-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-ditert-butylcarbazol-9-yl)-5-(2,7-ditert-butylcarbazol-9-yl)benzonitrile
CID 134300623
5-(3-tert-butylcarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134476705
2,5-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(6-phenyl-2-pyridinyl)benzonitrile
CID 155216461
9-[5-cyano-2-(3,6-dicyanocarbazol-9-yl)-4-(2,6-diphenyl-4-pyridinyl)phenyl]carbazole-3,6-dicarbonitrile
CID 134292915

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(3-tert-butylcarbazol-9-yl)-4-(2,6-diphenyl-4-pyridinyl)benzonitrile?
The IUPAC name of 2,5-bis(3-tert-butylcarbazol-9-yl)-4-(2,6-diphenyl-4-pyridinyl)benzonitrile (CID 134292760) is 2,5-bis(3-tert-butylcarbazol-9-yl)-4-(2,6-diphenyl-4-pyridinyl)benzonitrile.
What is the SMILES notation for 2,5-bis(3-tert-butylcarbazol-9-yl)-4-(2,6-diphenyl-4-pyridinyl)benzonitrile?
The canonical SMILES for 2,5-bis(3-tert-butylcarbazol-9-yl)-4-(2,6-diphenyl-4-pyridinyl)benzonitrile is CC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)c2)c(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)cc1C#N.
What is the InChIKey of 2,5-bis(3-tert-butylcarbazol-9-yl)-4-(2,6-diphenyl-4-pyridinyl)benzonitrile?
The InChIKey is UUPDPNWWYYVUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H46N4/c1-55(2,3)40-25-27-51-45(32-40)42-21-13-15-23-49(42)59(51)53-34-44(38-29-47(36-17-9-7-10-18-36)58-48(30-38)37-19-11-8-12-20-37)54(31-39(53)35-57)60-50-24-16-14-22-43(50)46-33-41(56(4,5)6)26-28-52(46)60/h7-34H,1-6H3.
What are the key properties of 2,5-bis(3-tert-butylcarbazol-9-yl)-4-(2,6-diphenyl-4-pyridinyl)benzonitrile?
2,5-bis(3-tert-butylcarbazol-9-yl)-4-(2,6-diphenyl-4-pyridinyl)benzonitrile has a molecular weight of 775.01 g/mol, XLogP of 14.74, 5 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-(2,6-diphenyl-4-pyridinyl)benzonitrile is sourced from PubChem (CID 134292760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).