2-[2-[4-bromo-2-(2-methylphenyl)phenyl]prop-2-enyl]triphenylene

C34H25Br — CID 134476198

IUPAC2-[2-[4-bromo-2-(2-methylphenyl)phenyl]prop-2-enyl]triphenylene
SMILESC=C(Cc1ccc2c3ccccc3c3ccccc3c2c1)c1ccc(Br)cc1-c1ccccc1C
InChIInChI=1S/C34H25Br/c1-22-9-3-4-10-26(22)34-21-25(35)16-18-27(34)23(2)19-24-15-17-32-30-13-6-5-11-28(30)29-12-7-8-14-31(29)33(32)20-24/h3-18,20-21H,2,19H2,1H3
InChIKeyODFPARBWUREGOR-UHFFFAOYSA-N
MW513.48 g/mol
LogP10.14
Rot. Bonds4

About 2-[2-[4-bromo-2-(2-methylphenyl)phenyl]prop-2-enyl]triphenylene

2-[2-[4-bromo-2-(2-methylphenyl)phenyl]prop-2-enyl]triphenylene (PubChem CID 134476198) has the molecular formula C34H25Br and a molecular weight of 513.48 g/mol. Its IUPAC name is 2-[2-[4-bromo-2-(2-methylphenyl)phenyl]prop-2-enyl]triphenylene.

Molecular Properties

Compound Name2-[2-[4-bromo-2-(2-methylphenyl)phenyl]prop-2-enyl]triphenylene
PubChem CID134476198
Molecular FormulaC34H25Br
Molecular Weight513.48 g/mol
Exact Mass512.11
IUPAC Name2-[2-[4-bromo-2-(2-methylphenyl)phenyl]prop-2-enyl]triphenylene
SMILESC=C(Cc1ccc2c3ccccc3c3ccccc3c2c1)c1ccc(Br)cc1-c1ccccc1C
InChIInChI=1S/C34H25Br/c1-22-9-3-4-10-26(22)34-21-25(35)16-18-27(34)23(2)19-24-15-17-32-30-13-6-5-11-28(30)29-12-7-8-14-31(29)33(32)20-24/h3-18,20-21H,2,19H2,1H3
InChIKeyODFPARBWUREGOR-UHFFFAOYSA-N
XLogP10.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.48
LogP ≤ 510.14
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 2-[2-[4-bromo-2-(2-methylphenyl)phenyl]prop-2-enyl]triphenylene?
The IUPAC name of 2-[2-[4-bromo-2-(2-methylphenyl)phenyl]prop-2-enyl]triphenylene (CID 134476198) is 2-[2-[4-bromo-2-(2-methylphenyl)phenyl]prop-2-enyl]triphenylene.
What is the SMILES notation for 2-[2-[4-bromo-2-(2-methylphenyl)phenyl]prop-2-enyl]triphenylene?
The canonical SMILES for 2-[2-[4-bromo-2-(2-methylphenyl)phenyl]prop-2-enyl]triphenylene is C=C(Cc1ccc2c3ccccc3c3ccccc3c2c1)c1ccc(Br)cc1-c1ccccc1C.
What is the InChIKey of 2-[2-[4-bromo-2-(2-methylphenyl)phenyl]prop-2-enyl]triphenylene?
The InChIKey is ODFPARBWUREGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25Br/c1-22-9-3-4-10-26(22)34-21-25(35)16-18-27(34)23(2)19-24-15-17-32-30-13-6-5-11-28(30)29-12-7-8-14-31(29)33(32)20-24/h3-18,20-21H,2,19H2,1H3.
What are the key properties of 2-[2-[4-bromo-2-(2-methylphenyl)phenyl]prop-2-enyl]triphenylene?
2-[2-[4-bromo-2-(2-methylphenyl)phenyl]prop-2-enyl]triphenylene has a molecular weight of 513.48 g/mol, XLogP of 10.14, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-bromo-2-(2-methylphenyl)phenyl]prop-2-enyl]triphenylene is sourced from PubChem (CID 134476198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).