2-bromo-3-[2-(3-naphthalen-2-ylphenyl)ethynyl]naphthalene

C28H17Br — CID 90180437

IUPAC2-bromo-3-[2-(3-naphthalen-2-ylphenyl)ethynyl]naphthalene
SMILESBrc1cc2ccccc2cc1C#Cc1cccc(-c2ccc3ccccc3c2)c1
InChIInChI=1S/C28H17Br/c29-28-19-25-10-4-3-9-24(25)18-27(28)13-12-20-6-5-11-22(16-20)26-15-14-21-7-1-2-8-23(21)17-26/h1-11,14-19H
InChIKeyMKBXTEKQHKGNEI-UHFFFAOYSA-N
MW433.35 g/mol
LogP7.82
Rot. Bonds1

About 2-bromo-3-[2-(3-naphthalen-2-ylphenyl)ethynyl]naphthalene

2-bromo-3-[2-(3-naphthalen-2-ylphenyl)ethynyl]naphthalene (PubChem CID 90180437) has the molecular formula C28H17Br and a molecular weight of 433.35 g/mol. Its IUPAC name is 2-bromo-3-[2-(3-naphthalen-2-ylphenyl)ethynyl]naphthalene.

Molecular Properties

Compound Name2-bromo-3-[2-(3-naphthalen-2-ylphenyl)ethynyl]naphthalene
PubChem CID90180437
Molecular FormulaC28H17Br
Molecular Weight433.35 g/mol
Exact Mass432.05
IUPAC Name2-bromo-3-[2-(3-naphthalen-2-ylphenyl)ethynyl]naphthalene
SMILESBrc1cc2ccccc2cc1C#Cc1cccc(-c2ccc3ccccc3c2)c1
InChIInChI=1S/C28H17Br/c29-28-19-25-10-4-3-9-24(25)18-27(28)13-12-20-6-5-11-22(16-20)26-15-14-21-7-1-2-8-23(21)17-26/h1-11,14-19H
InChIKeyMKBXTEKQHKGNEI-UHFFFAOYSA-N
XLogP7.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.35
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-[2-(3-naphthalen-2-ylphenyl)ethynyl]naphthalene?
The IUPAC name of 2-bromo-3-[2-(3-naphthalen-2-ylphenyl)ethynyl]naphthalene (CID 90180437) is 2-bromo-3-[2-(3-naphthalen-2-ylphenyl)ethynyl]naphthalene.
What is the SMILES notation for 2-bromo-3-[2-(3-naphthalen-2-ylphenyl)ethynyl]naphthalene?
The canonical SMILES for 2-bromo-3-[2-(3-naphthalen-2-ylphenyl)ethynyl]naphthalene is Brc1cc2ccccc2cc1C#Cc1cccc(-c2ccc3ccccc3c2)c1.
What is the InChIKey of 2-bromo-3-[2-(3-naphthalen-2-ylphenyl)ethynyl]naphthalene?
The InChIKey is MKBXTEKQHKGNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17Br/c29-28-19-25-10-4-3-9-24(25)18-27(28)13-12-20-6-5-11-22(16-20)26-15-14-21-7-1-2-8-23(21)17-26/h1-11,14-19H.
What are the key properties of 2-bromo-3-[2-(3-naphthalen-2-ylphenyl)ethynyl]naphthalene?
2-bromo-3-[2-(3-naphthalen-2-ylphenyl)ethynyl]naphthalene has a molecular weight of 433.35 g/mol, XLogP of 7.82, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-[2-(3-naphthalen-2-ylphenyl)ethynyl]naphthalene is sourced from PubChem (CID 90180437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).