3,5-ditert-butyl-4-[2-(2,6-ditert-butyl-4-cyanophenyl)ethyl]benzonitrile

C32H44N2 — CID 67297904

IUPAC3,5-ditert-butyl-4-[2-(2,6-ditert-butyl-4-cyanophenyl)ethyl]benzonitrile
SMILESCC(C)(C)c1cc(C#N)cc(C(C)(C)C)c1CCc1c(C(C)(C)C)cc(C#N)cc1C(C)(C)C
InChIInChI=1S/C32H44N2/c1-29(2,3)25-15-21(19-33)16-26(30(4,5)6)23(25)13-14-24-27(31(7,8)9)17-22(20-34)18-28(24)32(10,11)12/h15-18H,13-14H2,1-12H3
InChIKeyFOHHGFAEFGVPIK-UHFFFAOYSA-N
MW456.72 g/mol
LogP8.41
Rot. Bonds3

About 3,5-ditert-butyl-4-[2-(2,6-ditert-butyl-4-cyanophenyl)ethyl]benzonitrile

3,5-ditert-butyl-4-[2-(2,6-ditert-butyl-4-cyanophenyl)ethyl]benzonitrile (PubChem CID 67297904) has the molecular formula C32H44N2 and a molecular weight of 456.72 g/mol. Its IUPAC name is 3,5-ditert-butyl-4-[2-(2,6-ditert-butyl-4-cyanophenyl)ethyl]benzonitrile.

Molecular Properties

Compound Name3,5-ditert-butyl-4-[2-(2,6-ditert-butyl-4-cyanophenyl)ethyl]benzonitrile
PubChem CID67297904
Molecular FormulaC32H44N2
Molecular Weight456.72 g/mol
Exact Mass456.35
IUPAC Name3,5-ditert-butyl-4-[2-(2,6-ditert-butyl-4-cyanophenyl)ethyl]benzonitrile
SMILESCC(C)(C)c1cc(C#N)cc(C(C)(C)C)c1CCc1c(C(C)(C)C)cc(C#N)cc1C(C)(C)C
InChIInChI=1S/C32H44N2/c1-29(2,3)25-15-21(19-33)16-26(30(4,5)6)23(25)13-14-24-27(31(7,8)9)17-22(20-34)18-28(24)32(10,11)12/h15-18H,13-14H2,1-12H3
InChIKeyFOHHGFAEFGVPIK-UHFFFAOYSA-N
XLogP8.41
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.72
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-4-[2-(2,6-ditert-butyl-4-cyanophenyl)ethyl]benzonitrile?
The IUPAC name of 3,5-ditert-butyl-4-[2-(2,6-ditert-butyl-4-cyanophenyl)ethyl]benzonitrile (CID 67297904) is 3,5-ditert-butyl-4-[2-(2,6-ditert-butyl-4-cyanophenyl)ethyl]benzonitrile.
What is the SMILES notation for 3,5-ditert-butyl-4-[2-(2,6-ditert-butyl-4-cyanophenyl)ethyl]benzonitrile?
The canonical SMILES for 3,5-ditert-butyl-4-[2-(2,6-ditert-butyl-4-cyanophenyl)ethyl]benzonitrile is CC(C)(C)c1cc(C#N)cc(C(C)(C)C)c1CCc1c(C(C)(C)C)cc(C#N)cc1C(C)(C)C.
What is the InChIKey of 3,5-ditert-butyl-4-[2-(2,6-ditert-butyl-4-cyanophenyl)ethyl]benzonitrile?
The InChIKey is FOHHGFAEFGVPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2/c1-29(2,3)25-15-21(19-33)16-26(30(4,5)6)23(25)13-14-24-27(31(7,8)9)17-22(20-34)18-28(24)32(10,11)12/h15-18H,13-14H2,1-12H3.
What are the key properties of 3,5-ditert-butyl-4-[2-(2,6-ditert-butyl-4-cyanophenyl)ethyl]benzonitrile?
3,5-ditert-butyl-4-[2-(2,6-ditert-butyl-4-cyanophenyl)ethyl]benzonitrile has a molecular weight of 456.72 g/mol, XLogP of 8.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-4-[2-(2,6-ditert-butyl-4-cyanophenyl)ethyl]benzonitrile is sourced from PubChem (CID 67297904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).