2,7-dimethyltriphenylene

C20H16 — CID 23261750

IUPAC2,7-dimethyltriphenylene
SMILESCc1ccc2c3ccc(C)cc3c3ccccc3c2c1
InChIInChI=1S/C20H16/c1-13-7-9-17-18-10-8-14(2)12-20(18)16-6-4-3-5-15(16)19(17)11-13/h3-12H,1-2H3
InChIKeyANWSEVOSZSNNQS-UHFFFAOYSA-N
MW256.35 g/mol
LogP5.76
Rot. Bonds

About 2,7-dimethyltriphenylene

2,7-dimethyltriphenylene (PubChem CID 23261750) has the molecular formula C20H16 and a molecular weight of 256.35 g/mol. Its IUPAC name is 2,7-dimethyltriphenylene.

Molecular Properties

Compound Name2,7-dimethyltriphenylene
PubChem CID23261750
Molecular FormulaC20H16
Molecular Weight256.35 g/mol
Exact Mass256.13
IUPAC Name2,7-dimethyltriphenylene
SMILESCc1ccc2c3ccc(C)cc3c3ccccc3c2c1
InChIInChI=1S/C20H16/c1-13-7-9-17-18-10-8-14(2)12-20(18)16-6-4-3-5-15(16)19(17)11-13/h3-12H,1-2H3
InChIKeyANWSEVOSZSNNQS-UHFFFAOYSA-N
XLogP5.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.35
LogP ≤ 55.76
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-dimethyltriphenylene?
The IUPAC name of 2,7-dimethyltriphenylene (CID 23261750) is 2,7-dimethyltriphenylene.
What is the SMILES notation for 2,7-dimethyltriphenylene?
The canonical SMILES for 2,7-dimethyltriphenylene is Cc1ccc2c3ccc(C)cc3c3ccccc3c2c1.
What is the InChIKey of 2,7-dimethyltriphenylene?
The InChIKey is ANWSEVOSZSNNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16/c1-13-7-9-17-18-10-8-14(2)12-20(18)16-6-4-3-5-15(16)19(17)11-13/h3-12H,1-2H3.
What are the key properties of 2,7-dimethyltriphenylene?
2,7-dimethyltriphenylene has a molecular weight of 256.35 g/mol, XLogP of 5.76, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyltriphenylene is sourced from PubChem (CID 23261750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).