4-[6-(2,2-dimethylbut-3-enyl)isoquinolin-4-yl]naphthalene-1-carbonitrile

C26H22N2 — CID 146653930

IUPAC4-[6-(2,2-dimethylbut-3-enyl)isoquinolin-4-yl]naphthalene-1-carbonitrile
SMILESC=CC(C)(C)Cc1ccc2cncc(-c3ccc(C#N)c4ccccc34)c2c1
InChIInChI=1S/C26H22N2/c1-4-26(2,3)14-18-9-10-20-16-28-17-25(24(20)13-18)23-12-11-19(15-27)21-7-5-6-8-22(21)23/h4-13,16-17H,1,14H2,2-3H3
InChIKeyLBHWFVSZPHWSNC-UHFFFAOYSA-N
MW362.48 g/mol
LogP6.68
Rot. Bonds4

About 4-[6-(2,2-dimethylbut-3-enyl)isoquinolin-4-yl]naphthalene-1-carbonitrile

4-[6-(2,2-dimethylbut-3-enyl)isoquinolin-4-yl]naphthalene-1-carbonitrile (PubChem CID 146653930) has the molecular formula C26H22N2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 4-[6-(2,2-dimethylbut-3-enyl)isoquinolin-4-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[6-(2,2-dimethylbut-3-enyl)isoquinolin-4-yl]naphthalene-1-carbonitrile
PubChem CID146653930
Molecular FormulaC26H22N2
Molecular Weight362.48 g/mol
Exact Mass362.18
IUPAC Name4-[6-(2,2-dimethylbut-3-enyl)isoquinolin-4-yl]naphthalene-1-carbonitrile
SMILESC=CC(C)(C)Cc1ccc2cncc(-c3ccc(C#N)c4ccccc34)c2c1
InChIInChI=1S/C26H22N2/c1-4-26(2,3)14-18-9-10-20-16-28-17-25(24(20)13-18)23-12-11-19(15-27)21-7-5-6-8-22(21)23/h4-13,16-17H,1,14H2,2-3H3
InChIKeyLBHWFVSZPHWSNC-UHFFFAOYSA-N
XLogP6.68
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.48
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2,2-dimethylbut-3-enyl)isoquinolin-4-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[6-(2,2-dimethylbut-3-enyl)isoquinolin-4-yl]naphthalene-1-carbonitrile (CID 146653930) is 4-[6-(2,2-dimethylbut-3-enyl)isoquinolin-4-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[6-(2,2-dimethylbut-3-enyl)isoquinolin-4-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[6-(2,2-dimethylbut-3-enyl)isoquinolin-4-yl]naphthalene-1-carbonitrile is C=CC(C)(C)Cc1ccc2cncc(-c3ccc(C#N)c4ccccc34)c2c1.
What is the InChIKey of 4-[6-(2,2-dimethylbut-3-enyl)isoquinolin-4-yl]naphthalene-1-carbonitrile?
The InChIKey is LBHWFVSZPHWSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2/c1-4-26(2,3)14-18-9-10-20-16-28-17-25(24(20)13-18)23-12-11-19(15-27)21-7-5-6-8-22(21)23/h4-13,16-17H,1,14H2,2-3H3.
What are the key properties of 4-[6-(2,2-dimethylbut-3-enyl)isoquinolin-4-yl]naphthalene-1-carbonitrile?
4-[6-(2,2-dimethylbut-3-enyl)isoquinolin-4-yl]naphthalene-1-carbonitrile has a molecular weight of 362.48 g/mol, XLogP of 6.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2,2-dimethylbut-3-enyl)isoquinolin-4-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 146653930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).