2-bromo-1-(2-naphthalen-1-ylethynyl)naphthalene

C22H13Br — CID 90180445

IUPAC2-bromo-1-(2-naphthalen-1-ylethynyl)naphthalene
SMILESBrc1ccc2ccccc2c1C#Cc1cccc2ccccc12
InChIInChI=1S/C22H13Br/c23-22-15-13-18-7-2-4-11-20(18)21(22)14-12-17-9-5-8-16-6-1-3-10-19(16)17/h1-11,13,15H
InChIKeyGCZUNVPKPOQZGC-UHFFFAOYSA-N
MW357.25 g/mol
LogP6.16
Rot. Bonds

About 2-bromo-1-(2-naphthalen-1-ylethynyl)naphthalene

2-bromo-1-(2-naphthalen-1-ylethynyl)naphthalene (PubChem CID 90180445) has the molecular formula C22H13Br and a molecular weight of 357.25 g/mol. Its IUPAC name is 2-bromo-1-(2-naphthalen-1-ylethynyl)naphthalene.

Molecular Properties

Compound Name2-bromo-1-(2-naphthalen-1-ylethynyl)naphthalene
PubChem CID90180445
Molecular FormulaC22H13Br
Molecular Weight357.25 g/mol
Exact Mass356.02
IUPAC Name2-bromo-1-(2-naphthalen-1-ylethynyl)naphthalene
SMILESBrc1ccc2ccccc2c1C#Cc1cccc2ccccc12
InChIInChI=1S/C22H13Br/c23-22-15-13-18-7-2-4-11-20(18)21(22)14-12-17-9-5-8-16-6-1-3-10-19(16)17/h1-11,13,15H
InChIKeyGCZUNVPKPOQZGC-UHFFFAOYSA-N
XLogP6.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.25
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-bromo-1-(2-naphthalen-1-ylethynyl)naphthalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2-naphthalen-1-ylethynyl)naphthalene?
The IUPAC name of 2-bromo-1-(2-naphthalen-1-ylethynyl)naphthalene (CID 90180445) is 2-bromo-1-(2-naphthalen-1-ylethynyl)naphthalene.
What is the SMILES notation for 2-bromo-1-(2-naphthalen-1-ylethynyl)naphthalene?
The canonical SMILES for 2-bromo-1-(2-naphthalen-1-ylethynyl)naphthalene is Brc1ccc2ccccc2c1C#Cc1cccc2ccccc12.
What is the InChIKey of 2-bromo-1-(2-naphthalen-1-ylethynyl)naphthalene?
The InChIKey is GCZUNVPKPOQZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Br/c23-22-15-13-18-7-2-4-11-20(18)21(22)14-12-17-9-5-8-16-6-1-3-10-19(16)17/h1-11,13,15H.
What are the key properties of 2-bromo-1-(2-naphthalen-1-ylethynyl)naphthalene?
2-bromo-1-(2-naphthalen-1-ylethynyl)naphthalene has a molecular weight of 357.25 g/mol, XLogP of 6.16, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2-naphthalen-1-ylethynyl)naphthalene is sourced from PubChem (CID 90180445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).