2,7-bis(3,5-dimethylphenyl)triphenylene

C34H28 — CID 58219988

IUPAC2,7-bis(3,5-dimethylphenyl)triphenylene
SMILESCc1cc(C)cc(-c2ccc3c4ccc(-c5cc(C)cc(C)c5)cc4c4ccccc4c3c2)c1
InChIInChI=1S/C34H28/c1-21-13-22(2)16-27(15-21)25-9-11-31-32-12-10-26(28-17-23(3)14-24(4)18-28)20-34(32)30-8-6-5-7-29(30)33(31)19-25/h5-20H,1-4H3
InChIKeyWXULJTGDFKHTNI-UHFFFAOYSA-N
MW436.60 g/mol
LogP9.71
Rot. Bonds2

About 2,7-bis(3,5-dimethylphenyl)triphenylene

2,7-bis(3,5-dimethylphenyl)triphenylene (PubChem CID 58219988) has the molecular formula C34H28 and a molecular weight of 436.60 g/mol. Its IUPAC name is 2,7-bis(3,5-dimethylphenyl)triphenylene.

Molecular Properties

Compound Name2,7-bis(3,5-dimethylphenyl)triphenylene
PubChem CID58219988
Molecular FormulaC34H28
Molecular Weight436.60 g/mol
Exact Mass436.22
IUPAC Name2,7-bis(3,5-dimethylphenyl)triphenylene
SMILESCc1cc(C)cc(-c2ccc3c4ccc(-c5cc(C)cc(C)c5)cc4c4ccccc4c3c2)c1
InChIInChI=1S/C34H28/c1-21-13-22(2)16-27(15-21)25-9-11-31-32-12-10-26(28-17-23(3)14-24(4)18-28)20-34(32)30-8-6-5-7-29(30)33(31)19-25/h5-20H,1-4H3
InChIKeyWXULJTGDFKHTNI-UHFFFAOYSA-N
XLogP9.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 59.71
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 2,7-bis(3,5-dimethylphenyl)triphenylene?
The IUPAC name of 2,7-bis(3,5-dimethylphenyl)triphenylene (CID 58219988) is 2,7-bis(3,5-dimethylphenyl)triphenylene.
What is the SMILES notation for 2,7-bis(3,5-dimethylphenyl)triphenylene?
The canonical SMILES for 2,7-bis(3,5-dimethylphenyl)triphenylene is Cc1cc(C)cc(-c2ccc3c4ccc(-c5cc(C)cc(C)c5)cc4c4ccccc4c3c2)c1.
What is the InChIKey of 2,7-bis(3,5-dimethylphenyl)triphenylene?
The InChIKey is WXULJTGDFKHTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28/c1-21-13-22(2)16-27(15-21)25-9-11-31-32-12-10-26(28-17-23(3)14-24(4)18-28)20-34(32)30-8-6-5-7-29(30)33(31)19-25/h5-20H,1-4H3.
What are the key properties of 2,7-bis(3,5-dimethylphenyl)triphenylene?
2,7-bis(3,5-dimethylphenyl)triphenylene has a molecular weight of 436.60 g/mol, XLogP of 9.71, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(3,5-dimethylphenyl)triphenylene is sourced from PubChem (CID 58219988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).