1-bromo-4-[1-bromo-2-(4-bromophenyl)ethyl]naphthalene

C18H13Br3 — CID 79590920

IUPAC1-bromo-4-[1-bromo-2-(4-bromophenyl)ethyl]naphthalene
SMILESBrc1ccc(CC(Br)c2ccc(Br)c3ccccc23)cc1
InChIInChI=1S/C18H13Br3/c19-13-7-5-12(6-8-13)11-18(21)16-9-10-17(20)15-4-2-1-3-14(15)16/h1-10,18H,11H2
InChIKeyBYZKFMSNVQSTCB-UHFFFAOYSA-N
MW469.01 g/mol
LogP7.04
Rot. Bonds3

About 1-bromo-4-[1-bromo-2-(4-bromophenyl)ethyl]naphthalene

1-bromo-4-[1-bromo-2-(4-bromophenyl)ethyl]naphthalene (PubChem CID 79590920) has the molecular formula C18H13Br3 and a molecular weight of 469.01 g/mol. Its IUPAC name is 1-bromo-4-[1-bromo-2-(4-bromophenyl)ethyl]naphthalene.

Molecular Properties

Compound Name1-bromo-4-[1-bromo-2-(4-bromophenyl)ethyl]naphthalene
PubChem CID79590920
Molecular FormulaC18H13Br3
Molecular Weight469.01 g/mol
Exact Mass465.86
IUPAC Name1-bromo-4-[1-bromo-2-(4-bromophenyl)ethyl]naphthalene
SMILESBrc1ccc(CC(Br)c2ccc(Br)c3ccccc23)cc1
InChIInChI=1S/C18H13Br3/c19-13-7-5-12(6-8-13)11-18(21)16-9-10-17(20)15-4-2-1-3-14(15)16/h1-10,18H,11H2
InChIKeyBYZKFMSNVQSTCB-UHFFFAOYSA-N
XLogP7.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.01
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[1-bromo-2-(4-bromophenyl)ethyl]naphthalene?
The IUPAC name of 1-bromo-4-[1-bromo-2-(4-bromophenyl)ethyl]naphthalene (CID 79590920) is 1-bromo-4-[1-bromo-2-(4-bromophenyl)ethyl]naphthalene.
What is the SMILES notation for 1-bromo-4-[1-bromo-2-(4-bromophenyl)ethyl]naphthalene?
The canonical SMILES for 1-bromo-4-[1-bromo-2-(4-bromophenyl)ethyl]naphthalene is Brc1ccc(CC(Br)c2ccc(Br)c3ccccc23)cc1.
What is the InChIKey of 1-bromo-4-[1-bromo-2-(4-bromophenyl)ethyl]naphthalene?
The InChIKey is BYZKFMSNVQSTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Br3/c19-13-7-5-12(6-8-13)11-18(21)16-9-10-17(20)15-4-2-1-3-14(15)16/h1-10,18H,11H2.
What are the key properties of 1-bromo-4-[1-bromo-2-(4-bromophenyl)ethyl]naphthalene?
1-bromo-4-[1-bromo-2-(4-bromophenyl)ethyl]naphthalene has a molecular weight of 469.01 g/mol, XLogP of 7.04, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[1-bromo-2-(4-bromophenyl)ethyl]naphthalene is sourced from PubChem (CID 79590920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).