1-[2-[2-(4-bromophenyl)ethynyl]naphthalen-1-yl]isoquinoline

C27H16BrN — CID 132607058

IUPAC1-[2-[2-(4-bromophenyl)ethynyl]naphthalen-1-yl]isoquinoline
SMILESBrc1ccc(C#Cc2ccc3ccccc3c2-c2nccc3ccccc23)cc1
InChIInChI=1S/C27H16BrN/c28-23-15-10-19(11-16-23)9-12-22-14-13-20-5-1-3-7-24(20)26(22)27-25-8-4-2-6-21(25)17-18-29-27/h1-8,10-11,13-18H
InChIKeyYKWCWOBVGGNILL-UHFFFAOYSA-N
MW434.34 g/mol
LogP7.22
Rot. Bonds1

About 1-[2-[2-(4-bromophenyl)ethynyl]naphthalen-1-yl]isoquinoline

1-[2-[2-(4-bromophenyl)ethynyl]naphthalen-1-yl]isoquinoline (PubChem CID 132607058) has the molecular formula C27H16BrN and a molecular weight of 434.34 g/mol. Its IUPAC name is 1-[2-[2-(4-bromophenyl)ethynyl]naphthalen-1-yl]isoquinoline.

Molecular Properties

Compound Name1-[2-[2-(4-bromophenyl)ethynyl]naphthalen-1-yl]isoquinoline
PubChem CID132607058
Molecular FormulaC27H16BrN
Molecular Weight434.34 g/mol
Exact Mass433.05
IUPAC Name1-[2-[2-(4-bromophenyl)ethynyl]naphthalen-1-yl]isoquinoline
SMILESBrc1ccc(C#Cc2ccc3ccccc3c2-c2nccc3ccccc23)cc1
InChIInChI=1S/C27H16BrN/c28-23-15-10-19(11-16-23)9-12-22-14-13-20-5-1-3-7-24(20)26(22)27-25-8-4-2-6-21(25)17-18-29-27/h1-8,10-11,13-18H
InChIKeyYKWCWOBVGGNILL-UHFFFAOYSA-N
XLogP7.22
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.34
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-bromophenyl)ethynyl]naphthalen-1-yl]isoquinoline?
The IUPAC name of 1-[2-[2-(4-bromophenyl)ethynyl]naphthalen-1-yl]isoquinoline (CID 132607058) is 1-[2-[2-(4-bromophenyl)ethynyl]naphthalen-1-yl]isoquinoline.
What is the SMILES notation for 1-[2-[2-(4-bromophenyl)ethynyl]naphthalen-1-yl]isoquinoline?
The canonical SMILES for 1-[2-[2-(4-bromophenyl)ethynyl]naphthalen-1-yl]isoquinoline is Brc1ccc(C#Cc2ccc3ccccc3c2-c2nccc3ccccc23)cc1.
What is the InChIKey of 1-[2-[2-(4-bromophenyl)ethynyl]naphthalen-1-yl]isoquinoline?
The InChIKey is YKWCWOBVGGNILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16BrN/c28-23-15-10-19(11-16-23)9-12-22-14-13-20-5-1-3-7-24(20)26(22)27-25-8-4-2-6-21(25)17-18-29-27/h1-8,10-11,13-18H.
What are the key properties of 1-[2-[2-(4-bromophenyl)ethynyl]naphthalen-1-yl]isoquinoline?
1-[2-[2-(4-bromophenyl)ethynyl]naphthalen-1-yl]isoquinoline has a molecular weight of 434.34 g/mol, XLogP of 7.22, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-bromophenyl)ethynyl]naphthalen-1-yl]isoquinoline is sourced from PubChem (CID 132607058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).