2-(2,6-ditert-butylcarbazol-9-yl)-5-(2,7-ditert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile

C55H56F3N3 — CID 134295590

IUPAC2-(2,6-ditert-butylcarbazol-9-yl)-5-(2,7-ditert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cc(-c2cc(-n3c4ccc(C(C)(C)C)cc4c4ccc(C(C)(C)C)cc43)c(C#N)cc2-n2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc32)cc(C(F)(F)F)c1
InChIInChI=1S/C55H56F3N3/c1-32-22-33(24-39(23-32)55(56,57)58)43-30-46(60-45-21-17-35(51(2,3)4)26-44(45)42-20-16-38(29-50(42)60)54(11,12)13)34(31-59)25-47(43)61-48-27-36(52(5,6)7)14-18-40(48)41-19-15-37(28-49(41)61)53(8,9)10/h14-30H,1-13H3
InChIKeyGASRJRPOPKWWCZ-UHFFFAOYSA-N
MW816.07 g/mol
LogP15.94
Rot. Bonds3

About 2-(2,6-ditert-butylcarbazol-9-yl)-5-(2,7-ditert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile

2-(2,6-ditert-butylcarbazol-9-yl)-5-(2,7-ditert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 134295590) has the molecular formula C55H56F3N3 and a molecular weight of 816.07 g/mol. Its IUPAC name is 2-(2,6-ditert-butylcarbazol-9-yl)-5-(2,7-ditert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-(2,6-ditert-butylcarbazol-9-yl)-5-(2,7-ditert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
PubChem CID134295590
Molecular FormulaC55H56F3N3
Molecular Weight816.07 g/mol
Exact Mass815.44
IUPAC Name2-(2,6-ditert-butylcarbazol-9-yl)-5-(2,7-ditert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cc(-c2cc(-n3c4ccc(C(C)(C)C)cc4c4ccc(C(C)(C)C)cc43)c(C#N)cc2-n2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc32)cc(C(F)(F)F)c1
InChIInChI=1S/C55H56F3N3/c1-32-22-33(24-39(23-32)55(56,57)58)43-30-46(60-45-21-17-35(51(2,3)4)26-44(45)42-20-16-38(29-50(42)60)54(11,12)13)34(31-59)25-47(43)61-48-27-36(52(5,6)7)14-18-40(48)41-19-15-37(28-49(41)61)53(8,9)10/h14-30H,1-13H3
InChIKeyGASRJRPOPKWWCZ-UHFFFAOYSA-N
XLogP15.94
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.07
LogP ≤ 515.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-ditert-butylcarbazol-9-yl)-5-(2,7-ditert-butylcarbazol-9-yl)benzonitrile
CID 134300623
4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 134287533
4,5-bis(2,7-ditert-butylcarbazol-9-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295751
2,5-bis(2-methylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295588
2,5-bis(3-tert-butylcarbazol-9-yl)-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155427652
4-(3-cyano-5-methylphenyl)-2,5-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile
CID 162123792
2-[2,7-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-5-[2-[3,5-bis(trifluoromethyl)phenyl]-7-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2,6-dimethyl-4-pyridinyl)benzonitrile
CID 134296340
2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 134287528
4-(3-cyano-5-methylphenyl)-2,5-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 159351324
2,6-bis(3-tert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295573
9-[5-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-4-(2,7-dicyanocarbazol-9-yl)phenyl]carbazole-2,7-dicarbonitrile
CID 134287663
9-[2-cyano-4-(3,6-diisocyanocarbazol-9-yl)-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 158394056

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-ditert-butylcarbazol-9-yl)-5-(2,7-ditert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2-(2,6-ditert-butylcarbazol-9-yl)-5-(2,7-ditert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile (CID 134295590) is 2-(2,6-ditert-butylcarbazol-9-yl)-5-(2,7-ditert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2-(2,6-ditert-butylcarbazol-9-yl)-5-(2,7-ditert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2-(2,6-ditert-butylcarbazol-9-yl)-5-(2,7-ditert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile is Cc1cc(-c2cc(-n3c4ccc(C(C)(C)C)cc4c4ccc(C(C)(C)C)cc43)c(C#N)cc2-n2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc32)cc(C(F)(F)F)c1.
What is the InChIKey of 2-(2,6-ditert-butylcarbazol-9-yl)-5-(2,7-ditert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is GASRJRPOPKWWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H56F3N3/c1-32-22-33(24-39(23-32)55(56,57)58)43-30-46(60-45-21-17-35(51(2,3)4)26-44(45)42-20-16-38(29-50(42)60)54(11,12)13)34(31-59)25-47(43)61-48-27-36(52(5,6)7)14-18-40(48)41-19-15-37(28-49(41)61)53(8,9)10/h14-30H,1-13H3.
What are the key properties of 2-(2,6-ditert-butylcarbazol-9-yl)-5-(2,7-ditert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
2-(2,6-ditert-butylcarbazol-9-yl)-5-(2,7-ditert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 816.07 g/mol, XLogP of 15.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-ditert-butylcarbazol-9-yl)-5-(2,7-ditert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 134295590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).