1-bromo-6-methyltriphenylene

C19H13Br — CID 151908557

IUPAC1-bromo-6-methyltriphenylene
SMILESCc1ccc2c3ccccc3c3c(Br)cccc3c2c1
InChIInChI=1S/C19H13Br/c1-12-9-10-14-13-5-2-3-6-15(13)19-16(17(14)11-12)7-4-8-18(19)20/h2-11H,1H3
InChIKeySUGMDIXDIUUJQQ-UHFFFAOYSA-N
MW321.22 g/mol
LogP6.22
Rot. Bonds

About 1-bromo-6-methyltriphenylene

1-bromo-6-methyltriphenylene (PubChem CID 151908557) has the molecular formula C19H13Br and a molecular weight of 321.22 g/mol. Its IUPAC name is 1-bromo-6-methyltriphenylene.

Molecular Properties

Compound Name1-bromo-6-methyltriphenylene
PubChem CID151908557
Molecular FormulaC19H13Br
Molecular Weight321.22 g/mol
Exact Mass320.02
IUPAC Name1-bromo-6-methyltriphenylene
SMILESCc1ccc2c3ccccc3c3c(Br)cccc3c2c1
InChIInChI=1S/C19H13Br/c1-12-9-10-14-13-5-2-3-6-15(13)19-16(17(14)11-12)7-4-8-18(19)20/h2-11H,1H3
InChIKeySUGMDIXDIUUJQQ-UHFFFAOYSA-N
XLogP6.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.22
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-6-methyltriphenylene?
The IUPAC name of 1-bromo-6-methyltriphenylene (CID 151908557) is 1-bromo-6-methyltriphenylene.
What is the SMILES notation for 1-bromo-6-methyltriphenylene?
The canonical SMILES for 1-bromo-6-methyltriphenylene is Cc1ccc2c3ccccc3c3c(Br)cccc3c2c1.
What is the InChIKey of 1-bromo-6-methyltriphenylene?
The InChIKey is SUGMDIXDIUUJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Br/c1-12-9-10-14-13-5-2-3-6-15(13)19-16(17(14)11-12)7-4-8-18(19)20/h2-11H,1H3.
What are the key properties of 1-bromo-6-methyltriphenylene?
1-bromo-6-methyltriphenylene has a molecular weight of 321.22 g/mol, XLogP of 6.22, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-6-methyltriphenylene is sourced from PubChem (CID 151908557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).