1,4,5,8-tetrakis(bromomethyl)biphenylene

C16H12Br4 — CID 13401426

IUPAC1,4,5,8-tetrakis(bromomethyl)biphenylene
SMILESBrCc1ccc(CBr)c2c1-c1c(CBr)ccc(CBr)c1-2
InChIInChI=1S/C16H12Br4/c17-5-9-1-2-10(6-18)14-13(9)15-11(7-19)3-4-12(8-20)16(14)15/h1-4H,5-8H2
InChIKeyHOFHVNYAEAWCTP-UHFFFAOYSA-N
MW523.89 g/mol
LogP6.91
Rot. Bonds4

About 1,4,5,8-tetrakis(bromomethyl)biphenylene

1,4,5,8-tetrakis(bromomethyl)biphenylene (PubChem CID 13401426) has the molecular formula C16H12Br4 and a molecular weight of 523.89 g/mol. Its IUPAC name is 1,4,5,8-tetrakis(bromomethyl)biphenylene.

Molecular Properties

Compound Name1,4,5,8-tetrakis(bromomethyl)biphenylene
PubChem CID13401426
Molecular FormulaC16H12Br4
Molecular Weight523.89 g/mol
Exact Mass519.77
IUPAC Name1,4,5,8-tetrakis(bromomethyl)biphenylene
SMILESBrCc1ccc(CBr)c2c1-c1c(CBr)ccc(CBr)c1-2
InChIInChI=1S/C16H12Br4/c17-5-9-1-2-10(6-18)14-13(9)15-11(7-19)3-4-12(8-20)16(14)15/h1-4H,5-8H2
InChIKeyHOFHVNYAEAWCTP-UHFFFAOYSA-N
XLogP6.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.89
LogP ≤ 56.91
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 1,4,5,8-tetrakis(bromomethyl)biphenylene?
The IUPAC name of 1,4,5,8-tetrakis(bromomethyl)biphenylene (CID 13401426) is 1,4,5,8-tetrakis(bromomethyl)biphenylene.
What is the SMILES notation for 1,4,5,8-tetrakis(bromomethyl)biphenylene?
The canonical SMILES for 1,4,5,8-tetrakis(bromomethyl)biphenylene is BrCc1ccc(CBr)c2c1-c1c(CBr)ccc(CBr)c1-2.
What is the InChIKey of 1,4,5,8-tetrakis(bromomethyl)biphenylene?
The InChIKey is HOFHVNYAEAWCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br4/c17-5-9-1-2-10(6-18)14-13(9)15-11(7-19)3-4-12(8-20)16(14)15/h1-4H,5-8H2.
What are the key properties of 1,4,5,8-tetrakis(bromomethyl)biphenylene?
1,4,5,8-tetrakis(bromomethyl)biphenylene has a molecular weight of 523.89 g/mol, XLogP of 6.91, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,8-tetrakis(bromomethyl)biphenylene is sourced from PubChem (CID 13401426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).