2,2,5,5-tetraphenylhexanedinitrile

C30H24N2 — CID 5218723

IUPAC2,2,5,5-tetraphenylhexanedinitrile
SMILESN#CC(CCC(C#N)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H24N2/c31-23-29(25-13-5-1-6-14-25,26-15-7-2-8-16-26)21-22-30(24-32,27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20H,21-22H2
InChIKeyNSANGDFWEISFLU-UHFFFAOYSA-N
MW412.54 g/mol
LogP6.79
Rot. Bonds7

About 2,2,5,5-tetraphenylhexanedinitrile

2,2,5,5-tetraphenylhexanedinitrile (PubChem CID 5218723) has the molecular formula C30H24N2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 2,2,5,5-tetraphenylhexanedinitrile.

Molecular Properties

Compound Name2,2,5,5-tetraphenylhexanedinitrile
PubChem CID5218723
Molecular FormulaC30H24N2
Molecular Weight412.54 g/mol
Exact Mass412.19
IUPAC Name2,2,5,5-tetraphenylhexanedinitrile
SMILESN#CC(CCC(C#N)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H24N2/c31-23-29(25-13-5-1-6-14-25,26-15-7-2-8-16-26)21-22-30(24-32,27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20H,21-22H2
InChIKeyNSANGDFWEISFLU-UHFFFAOYSA-N
XLogP6.79
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.54
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,5,5-tetraphenylhexanedinitrile?
The IUPAC name of 2,2,5,5-tetraphenylhexanedinitrile (CID 5218723) is 2,2,5,5-tetraphenylhexanedinitrile.
What is the SMILES notation for 2,2,5,5-tetraphenylhexanedinitrile?
The canonical SMILES for 2,2,5,5-tetraphenylhexanedinitrile is N#CC(CCC(C#N)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2,2,5,5-tetraphenylhexanedinitrile?
The InChIKey is NSANGDFWEISFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2/c31-23-29(25-13-5-1-6-14-25,26-15-7-2-8-16-26)21-22-30(24-32,27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20H,21-22H2.
What are the key properties of 2,2,5,5-tetraphenylhexanedinitrile?
2,2,5,5-tetraphenylhexanedinitrile has a molecular weight of 412.54 g/mol, XLogP of 6.79, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5,5-tetraphenylhexanedinitrile is sourced from PubChem (CID 5218723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).