4-(3-cyano-5-methylphenyl)-2,5-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile

C55H56N4 — CID 162123792

IUPAC4-(3-cyano-5-methylphenyl)-2,5-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile
SMILESCc1cc(C#N)cc(-c2cc(-n3c4cc(C(C)(C)C)ccc4c4ccc(C(C)(C)C)cc43)c(C#N)cc2-n2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc32)c1
InChIInChI=1S/C55H56N4/c1-33-22-34(31-56)24-35(23-33)45-30-46(58-48-26-37(52(2,3)4)14-18-41(48)42-19-15-38(27-49(42)58)53(5,6)7)36(32-57)25-47(45)59-50-28-39(54(8,9)10)16-20-43(50)44-21-17-40(29-51(44)59)55(11,12)13/h14-30H,1-13H3
InChIKeyJMCLDXUNIKIZIL-UHFFFAOYSA-N
MW773.08 g/mol
LogP14.79
Rot. Bonds3

About 4-(3-cyano-5-methylphenyl)-2,5-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile

4-(3-cyano-5-methylphenyl)-2,5-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile (PubChem CID 162123792) has the molecular formula C55H56N4 and a molecular weight of 773.08 g/mol. Its IUPAC name is 4-(3-cyano-5-methylphenyl)-2,5-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-cyano-5-methylphenyl)-2,5-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile
PubChem CID162123792
Molecular FormulaC55H56N4
Molecular Weight773.08 g/mol
Exact Mass772.45
IUPAC Name4-(3-cyano-5-methylphenyl)-2,5-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile
SMILESCc1cc(C#N)cc(-c2cc(-n3c4cc(C(C)(C)C)ccc4c4ccc(C(C)(C)C)cc43)c(C#N)cc2-n2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc32)c1
InChIInChI=1S/C55H56N4/c1-33-22-34(31-56)24-35(23-33)45-30-46(58-48-26-37(52(2,3)4)14-18-41(48)42-19-15-38(27-49(42)58)53(5,6)7)36(32-57)25-47(45)59-50-28-39(54(8,9)10)16-20-43(50)44-21-17-40(29-51(44)59)55(11,12)13/h14-30H,1-13H3
InChIKeyJMCLDXUNIKIZIL-UHFFFAOYSA-N
XLogP14.79
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.08
LogP ≤ 514.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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(2,7-ditert-butylcarbazol-9-yl)-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile
CID 138728920
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-cyano-5-methylphenyl)-2,5-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 159351324
2,5-bis(3-tert-butylcarbazol-9-yl)-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155427652
2,5-bis(2,7-dimethylcarbazol-9-yl)-4-(3,5-dimethylphenyl)benzonitrile
CID 134295538
4,5-bis(2,7-ditert-butylcarbazol-9-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295751
4-(3-cyano-5-methylphenyl)-2,5-bis(11-methylindolo[2,3-a]carbazol-12-yl)benzonitrile
CID 159036284
4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 155427496
5-carbazol-9-yl-2-(3-cyanophenyl)-4-(2,7-ditert-butylcarbazol-9-yl)benzonitrile
CID 155646850
4,5-bis(2-tert-butylcarbazol-9-yl)-2-(3-cyanophenyl)benzonitrile
CID 146238034
4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 134287533

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-5-methylphenyl)-2,5-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile?
The IUPAC name of 4-(3-cyano-5-methylphenyl)-2,5-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile (CID 162123792) is 4-(3-cyano-5-methylphenyl)-2,5-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 4-(3-cyano-5-methylphenyl)-2,5-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 4-(3-cyano-5-methylphenyl)-2,5-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile is Cc1cc(C#N)cc(-c2cc(-n3c4cc(C(C)(C)C)ccc4c4ccc(C(C)(C)C)cc43)c(C#N)cc2-n2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc32)c1.
What is the InChIKey of 4-(3-cyano-5-methylphenyl)-2,5-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile?
The InChIKey is JMCLDXUNIKIZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H56N4/c1-33-22-34(31-56)24-35(23-33)45-30-46(58-48-26-37(52(2,3)4)14-18-41(48)42-19-15-38(27-49(42)58)53(5,6)7)36(32-57)25-47(45)59-50-28-39(54(8,9)10)16-20-43(50)44-21-17-40(29-51(44)59)55(11,12)13/h14-30H,1-13H3.
What are the key properties of 4-(3-cyano-5-methylphenyl)-2,5-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile?
4-(3-cyano-5-methylphenyl)-2,5-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile has a molecular weight of 773.08 g/mol, XLogP of 14.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-5-methylphenyl)-2,5-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 162123792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).