2,6,11-tris(3,5-dimethylphenyl)triphenylene

C42H36 — CID 58219987

IUPAC2,6,11-tris(3,5-dimethylphenyl)triphenylene
SMILESCc1cc(C)cc(-c2ccc3c4ccc(-c5cc(C)cc(C)c5)cc4c4cc(-c5cc(C)cc(C)c5)ccc4c3c2)c1
InChIInChI=1S/C42H36/c1-25-13-26(2)17-34(16-25)31-7-10-37-38-11-8-32(35-18-27(3)14-28(4)19-35)23-41(38)42-24-33(9-12-39(42)40(37)22-31)36-20-29(5)15-30(6)21-36/h7-24H,1-6H3
InChIKeyUNPLQKQXOLWECP-UHFFFAOYSA-N
MW540.75 g/mol
LogP12.00
Rot. Bonds3

About 2,6,11-tris(3,5-dimethylphenyl)triphenylene

2,6,11-tris(3,5-dimethylphenyl)triphenylene (PubChem CID 58219987) has the molecular formula C42H36 and a molecular weight of 540.75 g/mol. Its IUPAC name is 2,6,11-tris(3,5-dimethylphenyl)triphenylene.

Molecular Properties

Compound Name2,6,11-tris(3,5-dimethylphenyl)triphenylene
PubChem CID58219987
Molecular FormulaC42H36
Molecular Weight540.75 g/mol
Exact Mass540.28
IUPAC Name2,6,11-tris(3,5-dimethylphenyl)triphenylene
SMILESCc1cc(C)cc(-c2ccc3c4ccc(-c5cc(C)cc(C)c5)cc4c4cc(-c5cc(C)cc(C)c5)ccc4c3c2)c1
InChIInChI=1S/C42H36/c1-25-13-26(2)17-34(16-25)31-7-10-37-38-11-8-32(35-18-27(3)14-28(4)19-35)23-41(38)42-24-33(9-12-39(42)40(37)22-31)36-20-29(5)15-30(6)21-36/h7-24H,1-6H3
InChIKeyUNPLQKQXOLWECP-UHFFFAOYSA-N
XLogP12.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.75
LogP ≤ 512.00
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 2,6,11-tris(3,5-dimethylphenyl)triphenylene?
The IUPAC name of 2,6,11-tris(3,5-dimethylphenyl)triphenylene (CID 58219987) is 2,6,11-tris(3,5-dimethylphenyl)triphenylene.
What is the SMILES notation for 2,6,11-tris(3,5-dimethylphenyl)triphenylene?
The canonical SMILES for 2,6,11-tris(3,5-dimethylphenyl)triphenylene is Cc1cc(C)cc(-c2ccc3c4ccc(-c5cc(C)cc(C)c5)cc4c4cc(-c5cc(C)cc(C)c5)ccc4c3c2)c1.
What is the InChIKey of 2,6,11-tris(3,5-dimethylphenyl)triphenylene?
The InChIKey is UNPLQKQXOLWECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36/c1-25-13-26(2)17-34(16-25)31-7-10-37-38-11-8-32(35-18-27(3)14-28(4)19-35)23-41(38)42-24-33(9-12-39(42)40(37)22-31)36-20-29(5)15-30(6)21-36/h7-24H,1-6H3.
What are the key properties of 2,6,11-tris(3,5-dimethylphenyl)triphenylene?
2,6,11-tris(3,5-dimethylphenyl)triphenylene has a molecular weight of 540.75 g/mol, XLogP of 12.00, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,11-tris(3,5-dimethylphenyl)triphenylene is sourced from PubChem (CID 58219987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).