2-tert-butyl-6-naphthalen-1-ylbenzonitrile

C21H19N — CID 90264129

IUPAC2-tert-butyl-6-naphthalen-1-ylbenzonitrile
SMILESCC(C)(C)c1cccc(-c2cccc3ccccc23)c1C#N
InChIInChI=1S/C21H19N/c1-21(2,3)20-13-7-12-18(19(20)14-22)17-11-6-9-15-8-4-5-10-16(15)17/h4-13H,1-3H3
InChIKeySETDUZQDURPXOY-UHFFFAOYSA-N
MW285.39 g/mol
LogP5.68
Rot. Bonds1

About 2-tert-butyl-6-naphthalen-1-ylbenzonitrile

2-tert-butyl-6-naphthalen-1-ylbenzonitrile (PubChem CID 90264129) has the molecular formula C21H19N and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-tert-butyl-6-naphthalen-1-ylbenzonitrile.

Molecular Properties

Compound Name2-tert-butyl-6-naphthalen-1-ylbenzonitrile
PubChem CID90264129
Molecular FormulaC21H19N
Molecular Weight285.39 g/mol
Exact Mass285.15
IUPAC Name2-tert-butyl-6-naphthalen-1-ylbenzonitrile
SMILESCC(C)(C)c1cccc(-c2cccc3ccccc23)c1C#N
InChIInChI=1S/C21H19N/c1-21(2,3)20-13-7-12-18(19(20)14-22)17-11-6-9-15-8-4-5-10-16(15)17/h4-13H,1-3H3
InChIKeySETDUZQDURPXOY-UHFFFAOYSA-N
XLogP5.68
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.39
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-naphthalen-1-ylbenzonitrile?
The IUPAC name of 2-tert-butyl-6-naphthalen-1-ylbenzonitrile (CID 90264129) is 2-tert-butyl-6-naphthalen-1-ylbenzonitrile.
What is the SMILES notation for 2-tert-butyl-6-naphthalen-1-ylbenzonitrile?
The canonical SMILES for 2-tert-butyl-6-naphthalen-1-ylbenzonitrile is CC(C)(C)c1cccc(-c2cccc3ccccc23)c1C#N.
What is the InChIKey of 2-tert-butyl-6-naphthalen-1-ylbenzonitrile?
The InChIKey is SETDUZQDURPXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N/c1-21(2,3)20-13-7-12-18(19(20)14-22)17-11-6-9-15-8-4-5-10-16(15)17/h4-13H,1-3H3.
What are the key properties of 2-tert-butyl-6-naphthalen-1-ylbenzonitrile?
2-tert-butyl-6-naphthalen-1-ylbenzonitrile has a molecular weight of 285.39 g/mol, XLogP of 5.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-naphthalen-1-ylbenzonitrile is sourced from PubChem (CID 90264129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).