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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Related Compounds

CID 2336
CID 2336
CID 8418
CID 8418
CID 995
CID 995
CID 31423
CID 31423
CID 1674
CID 1674
CID 5954
CID 5954
CID 9117
CID 9117
CID 9128
CID 9128
CID 9131
CID 9131
CID 9153
CID 9153
CID 9158
CID 9158
CID 9171
CID 9171

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).