4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile

C55H53F3N4 — CID 153302970

About 4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile

4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile (PubChem CID 153302970) has the molecular formula C55H53F3N4 and a molecular weight of 827.05 g/mol. Its IUPAC name is 4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile
• PubChem CID: 153302970
• Molecular Formula: C55H53F3N4
• Molecular Weight: 827.05 g/mol
• Exact Mass: 826.42
• IUPAC Name: 4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile
• SMILES: CC(C)(C)c1ccc2c3ccc(C(C)(C)C)cc3n(-c3cc(-c4ccc(C#N)cc4C(F)(F)F)cc(-n4c5cc(C(C)(C)C)ccc5c5ccc(C(C)(C)C)cc54)c3C#N)c2c1
• InChI: InChI=1S/C55H53F3N4/c1-51(2,3)34-14-19-39-40-20-15-35(52(4,5)6)27-48(40)61(47(39)26-34)45-24-33(38-18-13-32(30-59)23-44(38)55(56,57)58)25-46(43(45)31-60)62-49-28-36(53(7,8)9)16-21-41(49)42-22-17-37(29-50(42)62)54(10,11)12/h13-29H,1-12H3
• InChIKey: GXVATZKLDAOYRE-UHFFFAOYSA-N
• XLogP: 15.50
• TPSA: 57.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.05
LogP ≤ 5	15.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile?

The IUPAC name of 4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile (CID 153302970) is 4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile.

What is the SMILES notation for 4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile?

The canonical SMILES for 4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile is CC(C)(C)c1ccc2c3ccc(C(C)(C)C)cc3n(-c3cc(-c4ccc(C#N)cc4C(F)(F)F)cc(-n4c5cc(C(C)(C)C)ccc5c5ccc(C(C)(C)C)cc54)c3C#N)c2c1.

What is the InChIKey of 4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile?

The InChIKey is GXVATZKLDAOYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H53F3N4/c1-51(2,3)34-14-19-39-40-20-15-35(52(4,5)6)27-48(40)61(47(39)26-34)45-24-33(38-18-13-32(30-59)23-44(38)55(56,57)58)25-46(43(45)31-60)62-49-28-36(53(7,8)9)16-21-41(49)42-22-17-37(29-50(42)62)54(10,11)12/h13-29H,1-12H3.

What are the key properties of 4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile?

4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile has a molecular weight of 827.05 g/mol, XLogP of 15.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 153302970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).