2,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile

C52H56N6 — CID 138728920

IUPAC2,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile
SMILESCc1nc(C)nc(-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)n1
InChIInChI=1S/C52H56N6/c1-30-54-31(2)56-48(55-30)41-28-42(57-44-24-33(49(3,4)5)15-19-37(44)38-20-16-34(25-45(38)57)50(6,7)8)32(29-53)23-43(41)58-46-26-35(51(9,10)11)17-21-39(46)40-22-18-36(27-47(40)58)52(12,13)14/h15-28H,1-14H3
InChIKeyMTLITGONJYRBKH-UHFFFAOYSA-N
MW765.06 g/mol
LogP13.41
Rot. Bonds3

About 2,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile

2,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile (PubChem CID 138728920) has the molecular formula C52H56N6 and a molecular weight of 765.06 g/mol. Its IUPAC name is 2,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile.

Molecular Properties

Compound Name2,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile
PubChem CID138728920
Molecular FormulaC52H56N6
Molecular Weight765.06 g/mol
Exact Mass764.46
IUPAC Name2,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile
SMILESCc1nc(C)nc(-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)n1
InChIInChI=1S/C52H56N6/c1-30-54-31(2)56-48(55-30)41-28-42(57-44-24-33(49(3,4)5)15-19-37(44)38-20-16-34(25-45(38)57)50(6,7)8)32(29-53)23-43(41)58-46-26-35(51(9,10)11)17-21-39(46)40-22-18-36(27-47(40)58)52(12,13)14/h15-28H,1-14H3
InChIKeyMTLITGONJYRBKH-UHFFFAOYSA-N
XLogP13.41
TPSA72.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.06
LogP ≤ 513.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-bis(2-tert-butylcarbazol-9-yl)-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile
CID 155217500
2,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile
CID 138729193
4-(3-cyano-5-methylphenyl)-2,5-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile
CID 162123792
4-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-ditert-butylcarbazol-9-yl)-5-(2,7-ditert-butylcarbazol-9-yl)benzonitrile
CID 134300623
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(3,6-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile
CID 134292650
2,5-bis(3-tert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile
CID 134292536
2-[3-tert-butyl-6-[1-[2-carbazol-9-yl-9-[4-(2-carbazol-9-ylcarbazol-9-yl)-5-cyano-2-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-2-methylpropan-2-yl]carbazol-9-yl]-5-[3-tert-butyl-6-[1-[2,7-ditert-butyl-9-[2-cyano-4-(2,7-ditert-butylcarbazol-9-yl)-5-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-2-methylpropan-2-yl]carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 155217185
5-[9-[4-[2,7-bis(3,5-dicyanophenyl)carbazol-9-yl]-2-cyano-5-(4,6-dimethylpyrimidin-2-yl)phenyl]-7-(3,5-dicyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 155217506
2-(4-cyano-2-fluorophenyl)-4,5-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile
CID 153302979
4,5-bis(2-tert-butylcarbazol-9-yl)-2-(3-cyanophenyl)benzonitrile
CID 146238034
5-carbazol-9-yl-2-(3-cyanophenyl)-4-(2,7-ditert-butylcarbazol-9-yl)benzonitrile
CID 155646850

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile?
The IUPAC name of 2,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile (CID 138728920) is 2,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile.
What is the SMILES notation for 2,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile?
The canonical SMILES for 2,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile is Cc1nc(C)nc(-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)n1.
What is the InChIKey of 2,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile?
The InChIKey is MTLITGONJYRBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H56N6/c1-30-54-31(2)56-48(55-30)41-28-42(57-44-24-33(49(3,4)5)15-19-37(44)38-20-16-34(25-45(38)57)50(6,7)8)32(29-53)23-43(41)58-46-26-35(51(9,10)11)17-21-39(46)40-22-18-36(27-47(40)58)52(12,13)14/h15-28H,1-14H3.
What are the key properties of 2,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile?
2,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile has a molecular weight of 765.06 g/mol, XLogP of 13.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile is sourced from PubChem (CID 138728920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).