2,2-bis(2-chloro-2-naphthalen-2-ylethyl)propanedinitrile

C27H20Cl2N2 — CID 51041494

IUPAC2,2-bis(2-chloro-2-naphthalen-2-ylethyl)propanedinitrile
SMILESN#CC(C#N)(CC(Cl)c1ccc2ccccc2c1)CC(Cl)c1ccc2ccccc2c1
InChIInChI=1S/C27H20Cl2N2/c28-25(23-11-9-19-5-1-3-7-21(19)13-23)15-27(17-30,18-31)16-26(29)24-12-10-20-6-2-4-8-22(20)14-24/h1-14,25-26H,15-16H2
InChIKeyQYILRCFGSPYYCK-UHFFFAOYSA-N
MW443.38 g/mol
LogP8.07
Rot. Bonds6

About 2,2-bis(2-chloro-2-naphthalen-2-ylethyl)propanedinitrile

2,2-bis(2-chloro-2-naphthalen-2-ylethyl)propanedinitrile (PubChem CID 51041494) has the molecular formula C27H20Cl2N2 and a molecular weight of 443.38 g/mol. Its IUPAC name is 2,2-bis(2-chloro-2-naphthalen-2-ylethyl)propanedinitrile.

Molecular Properties

Compound Name2,2-bis(2-chloro-2-naphthalen-2-ylethyl)propanedinitrile
PubChem CID51041494
Molecular FormulaC27H20Cl2N2
Molecular Weight443.38 g/mol
Exact Mass442.10
IUPAC Name2,2-bis(2-chloro-2-naphthalen-2-ylethyl)propanedinitrile
SMILESN#CC(C#N)(CC(Cl)c1ccc2ccccc2c1)CC(Cl)c1ccc2ccccc2c1
InChIInChI=1S/C27H20Cl2N2/c28-25(23-11-9-19-5-1-3-7-21(19)13-23)15-27(17-30,18-31)16-26(29)24-12-10-20-6-2-4-8-22(20)14-24/h1-14,25-26H,15-16H2
InChIKeyQYILRCFGSPYYCK-UHFFFAOYSA-N
XLogP8.07
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.38
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[1-chloro-2-(2-chlorophenyl)ethyl]naphthalene
CID 63520023
1-(2-chloro-2-naphthalen-2-ylethyl)piperidine
CID 82214628
2-naphthalen-2-yl-2-phenylacetonitrile
CID 44719900
2-[1-chloro-2-(3-fluorophenyl)ethyl]naphthalene
CID 63542658
3,4-dihydroxy-4-naphthalen-2-ylbutanenitrile
CID 171901152
2-(4-chloropentan-2-yl)naphthalene
CID 64719465
2,3-dihydroxy-3-naphthalen-2-ylpropanenitrile
CID 171870416
1-(2-chloro-2-naphthalen-2-ylethyl)imidazole
CID 12698973
3-(methylamino)-3-naphthalen-2-ylpropanenitrile
CID 116955229
3,3,3-trifluoro-1-naphthalen-2-ylpropan-1-ol
CID 55115850
1-chloro-N-methyl-1-naphthalen-2-ylmethanamine
CID 116962174
2-benzyl-2-(1-naphthalen-2-ylbut-3-enyl)propanedinitrile
CID 71723503

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2-chloro-2-naphthalen-2-ylethyl)propanedinitrile?
The IUPAC name of 2,2-bis(2-chloro-2-naphthalen-2-ylethyl)propanedinitrile (CID 51041494) is 2,2-bis(2-chloro-2-naphthalen-2-ylethyl)propanedinitrile.
What is the SMILES notation for 2,2-bis(2-chloro-2-naphthalen-2-ylethyl)propanedinitrile?
The canonical SMILES for 2,2-bis(2-chloro-2-naphthalen-2-ylethyl)propanedinitrile is N#CC(C#N)(CC(Cl)c1ccc2ccccc2c1)CC(Cl)c1ccc2ccccc2c1.
What is the InChIKey of 2,2-bis(2-chloro-2-naphthalen-2-ylethyl)propanedinitrile?
The InChIKey is QYILRCFGSPYYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2N2/c28-25(23-11-9-19-5-1-3-7-21(19)13-23)15-27(17-30,18-31)16-26(29)24-12-10-20-6-2-4-8-22(20)14-24/h1-14,25-26H,15-16H2.
What are the key properties of 2,2-bis(2-chloro-2-naphthalen-2-ylethyl)propanedinitrile?
2,2-bis(2-chloro-2-naphthalen-2-ylethyl)propanedinitrile has a molecular weight of 443.38 g/mol, XLogP of 8.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2-chloro-2-naphthalen-2-ylethyl)propanedinitrile is sourced from PubChem (CID 51041494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).