1,5,9-tris(bromomethyl)triphenylene

C21H15Br3 — CID 11071234

IUPAC1,5,9-tris(bromomethyl)triphenylene
SMILESBrCc1cccc2c1c1cccc(CBr)c1c1cccc(CBr)c21
InChIInChI=1S/C21H15Br3/c22-10-13-4-1-7-16-19(13)17-8-3-6-15(12-24)21(17)18-9-2-5-14(11-23)20(16)18/h1-9H,10-12H2
InChIKeyPTFNWCUGLSAWAH-UHFFFAOYSA-N
MW507.06 g/mol
LogP7.83
Rot. Bonds3

About 1,5,9-tris(bromomethyl)triphenylene

1,5,9-tris(bromomethyl)triphenylene (PubChem CID 11071234) has the molecular formula C21H15Br3 and a molecular weight of 507.06 g/mol. Its IUPAC name is 1,5,9-tris(bromomethyl)triphenylene.

Molecular Properties

Compound Name1,5,9-tris(bromomethyl)triphenylene
PubChem CID11071234
Molecular FormulaC21H15Br3
Molecular Weight507.06 g/mol
Exact Mass503.87
IUPAC Name1,5,9-tris(bromomethyl)triphenylene
SMILESBrCc1cccc2c1c1cccc(CBr)c1c1cccc(CBr)c21
InChIInChI=1S/C21H15Br3/c22-10-13-4-1-7-16-19(13)17-8-3-6-15(12-24)21(17)18-9-2-5-14(11-23)20(16)18/h1-9H,10-12H2
InChIKeyPTFNWCUGLSAWAH-UHFFFAOYSA-N
XLogP7.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.06
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

5-(bromomethyl)-1,4-dichloronaphthalene
CID 67907571
1-(bromomethyl)-5-methylnaphthalene
CID 15657418
1,3-bis(bromomethyl)-2-chlorobenzene
CID 612956
1-(bromomethyl)-2-[[2-(bromomethyl)phenyl]methyl]benzene
CID 11110991
7-(bromomethyl)-3-methyl-1-benzothiophene
CID 14780499
1-(bromomethyl)-3-[3-(bromomethyl)-2-methylphenyl]-2-methylbenzene
CID 15335999
1-(bromomethyl)-3-ethyl-2-methoxybenzene
CID 126971204
3-bromo-7-(bromomethyl)-2-iodo-1-benzothiophene
CID 130969225
1,2-bis(bromomethyl)-3-fluorobenzene
CID 14111600
2-bromo-1-[bromo(dideuterio)methyl]-3-(bromomethyl)benzene
CID 167556306
2-[2-[2-[2-[2,6-bis(bromomethyl)phenoxy]ethoxy]phenoxy]ethoxy]-1,3-bis(bromomethyl)benzene
CID 71329132
1-(bromomethyl)-5-(4-tert-butylphenyl)naphthalene
CID 70653135

Frequently Asked Questions

What is the IUPAC name of 1,5,9-tris(bromomethyl)triphenylene?
The IUPAC name of 1,5,9-tris(bromomethyl)triphenylene (CID 11071234) is 1,5,9-tris(bromomethyl)triphenylene.
What is the SMILES notation for 1,5,9-tris(bromomethyl)triphenylene?
The canonical SMILES for 1,5,9-tris(bromomethyl)triphenylene is BrCc1cccc2c1c1cccc(CBr)c1c1cccc(CBr)c21.
What is the InChIKey of 1,5,9-tris(bromomethyl)triphenylene?
The InChIKey is PTFNWCUGLSAWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Br3/c22-10-13-4-1-7-16-19(13)17-8-3-6-15(12-24)21(17)18-9-2-5-14(11-23)20(16)18/h1-9H,10-12H2.
What are the key properties of 1,5,9-tris(bromomethyl)triphenylene?
1,5,9-tris(bromomethyl)triphenylene has a molecular weight of 507.06 g/mol, XLogP of 7.83, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,9-tris(bromomethyl)triphenylene is sourced from PubChem (CID 11071234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).