2,2,3,3-tetrakis(4-chlorophenyl)butanedinitrile

C28H16Cl4N2 — CID 11049629

IUPAC2,2,3,3-tetrakis(4-chlorophenyl)butanedinitrile
SMILESN#CC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(C#N)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C28H16Cl4N2/c29-23-9-1-19(2-10-23)27(17-33,20-3-11-24(30)12-4-20)28(18-34,21-5-13-25(31)14-6-21)22-7-15-26(32)16-8-22/h1-16H
InChIKeyNCBHHBFIZJRUBJ-UHFFFAOYSA-N
MW522.26 g/mol
LogP8.62
Rot. Bonds5

About 2,2,3,3-tetrakis(4-chlorophenyl)butanedinitrile

2,2,3,3-tetrakis(4-chlorophenyl)butanedinitrile (PubChem CID 11049629) has the molecular formula C28H16Cl4N2 and a molecular weight of 522.26 g/mol. Its IUPAC name is 2,2,3,3-tetrakis(4-chlorophenyl)butanedinitrile.

Molecular Properties

Compound Name2,2,3,3-tetrakis(4-chlorophenyl)butanedinitrile
PubChem CID11049629
Molecular FormulaC28H16Cl4N2
Molecular Weight522.26 g/mol
Exact Mass520.01
IUPAC Name2,2,3,3-tetrakis(4-chlorophenyl)butanedinitrile
SMILESN#CC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(C#N)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C28H16Cl4N2/c29-23-9-1-19(2-10-23)27(17-33,20-3-11-24(30)12-4-20)28(18-34,21-5-13-25(31)14-6-21)22-7-15-26(32)16-8-22/h1-16H
InChIKeyNCBHHBFIZJRUBJ-UHFFFAOYSA-N
XLogP8.62
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.26
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrakis(4-chlorophenyl)butanedinitrile?
The IUPAC name of 2,2,3,3-tetrakis(4-chlorophenyl)butanedinitrile (CID 11049629) is 2,2,3,3-tetrakis(4-chlorophenyl)butanedinitrile.
What is the SMILES notation for 2,2,3,3-tetrakis(4-chlorophenyl)butanedinitrile?
The canonical SMILES for 2,2,3,3-tetrakis(4-chlorophenyl)butanedinitrile is N#CC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(C#N)(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 2,2,3,3-tetrakis(4-chlorophenyl)butanedinitrile?
The InChIKey is NCBHHBFIZJRUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16Cl4N2/c29-23-9-1-19(2-10-23)27(17-33,20-3-11-24(30)12-4-20)28(18-34,21-5-13-25(31)14-6-21)22-7-15-26(32)16-8-22/h1-16H.
What are the key properties of 2,2,3,3-tetrakis(4-chlorophenyl)butanedinitrile?
2,2,3,3-tetrakis(4-chlorophenyl)butanedinitrile has a molecular weight of 522.26 g/mol, XLogP of 8.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrakis(4-chlorophenyl)butanedinitrile is sourced from PubChem (CID 11049629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).