2-bromo-3-[2-(2-bromo-4-chlorophenyl)ethynyl]naphthalene

C18H9Br2Cl — CID 164518667

IUPAC2-bromo-3-[2-(2-bromo-4-chlorophenyl)ethynyl]naphthalene
SMILESClc1ccc(C#Cc2cc3ccccc3cc2Br)c(Br)c1
InChIInChI=1S/C18H9Br2Cl/c19-17-10-14-4-2-1-3-13(14)9-15(17)6-5-12-7-8-16(21)11-18(12)20/h1-4,7-11H
InChIKeyFPJSHLJPPVRTIW-UHFFFAOYSA-N
MW420.53 g/mol
LogP6.42
Rot. Bonds

About 2-bromo-3-[2-(2-bromo-4-chlorophenyl)ethynyl]naphthalene

2-bromo-3-[2-(2-bromo-4-chlorophenyl)ethynyl]naphthalene (PubChem CID 164518667) has the molecular formula C18H9Br2Cl and a molecular weight of 420.53 g/mol. Its IUPAC name is 2-bromo-3-[2-(2-bromo-4-chlorophenyl)ethynyl]naphthalene.

Molecular Properties

Compound Name2-bromo-3-[2-(2-bromo-4-chlorophenyl)ethynyl]naphthalene
PubChem CID164518667
Molecular FormulaC18H9Br2Cl
Molecular Weight420.53 g/mol
Exact Mass417.88
IUPAC Name2-bromo-3-[2-(2-bromo-4-chlorophenyl)ethynyl]naphthalene
SMILESClc1ccc(C#Cc2cc3ccccc3cc2Br)c(Br)c1
InChIInChI=1S/C18H9Br2Cl/c19-17-10-14-4-2-1-3-13(14)9-15(17)6-5-12-7-8-16(21)11-18(12)20/h1-4,7-11H
InChIKeyFPJSHLJPPVRTIW-UHFFFAOYSA-N
XLogP6.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 56.42
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

2-bromo-1-(4-bromobut-1-ynyl)-4-chlorobenzene
CID 170467139
2-(2-bromo-4-chlorophenyl)-3-phenylnaphthalene
CID 170343063
2-bromo-3-[2-(3-naphthalen-2-ylphenyl)ethynyl]naphthalene
CID 90180437
2-chloronaphthalene;naphthalene
CID 159169098
1-bromo-4-chloro-2-[2-(5-chloro-2-methylphenyl)ethynyl]benzene
CID 134273122
2-bromo-3-(3-chlorophenyl)naphthalene
CID 152625218
2-chlorobenzo[a]anthracene
CID 23367240
4-bromo-6-chloro-2-phenyl-1H-benzimidazole
CID 53438662
2-(2-bromo-4-chlorophenyl)-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
CID 145377699
9-bromo-5-chlorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one
CID 15628522
9-[2-(2-bromophenyl)ethynyl]phenanthrene;ethane
CID 123337714
3-(2-bromo-4-chlorophenyl)prop-2-ynoxy-tert-butyl-dimethylsilane
CID 155571683

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-[2-(2-bromo-4-chlorophenyl)ethynyl]naphthalene?
The IUPAC name of 2-bromo-3-[2-(2-bromo-4-chlorophenyl)ethynyl]naphthalene (CID 164518667) is 2-bromo-3-[2-(2-bromo-4-chlorophenyl)ethynyl]naphthalene.
What is the SMILES notation for 2-bromo-3-[2-(2-bromo-4-chlorophenyl)ethynyl]naphthalene?
The canonical SMILES for 2-bromo-3-[2-(2-bromo-4-chlorophenyl)ethynyl]naphthalene is Clc1ccc(C#Cc2cc3ccccc3cc2Br)c(Br)c1.
What is the InChIKey of 2-bromo-3-[2-(2-bromo-4-chlorophenyl)ethynyl]naphthalene?
The InChIKey is FPJSHLJPPVRTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Br2Cl/c19-17-10-14-4-2-1-3-13(14)9-15(17)6-5-12-7-8-16(21)11-18(12)20/h1-4,7-11H.
What are the key properties of 2-bromo-3-[2-(2-bromo-4-chlorophenyl)ethynyl]naphthalene?
2-bromo-3-[2-(2-bromo-4-chlorophenyl)ethynyl]naphthalene has a molecular weight of 420.53 g/mol, XLogP of 6.42, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-[2-(2-bromo-4-chlorophenyl)ethynyl]naphthalene is sourced from PubChem (CID 164518667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).