ethane;2-methyltriphenylene

C21H20 — CID 91569125

IUPACethane;2-methyltriphenylene
SMILESCC.Cc1ccc2c3ccccc3c3ccccc3c2c1
InChIInChI=1S/C19H14.C2H6/c1-13-10-11-18-16-8-3-2-6-14(16)15-7-4-5-9-17(15)19(18)12-13;1-2/h2-12H,1H3;1-2H3
InChIKeyIXKVQFYXBSQXNW-UHFFFAOYSA-N
MW272.39 g/mol
LogP6.48
Rot. Bonds

About ethane;2-methyltriphenylene

ethane;2-methyltriphenylene (PubChem CID 91569125) has the molecular formula C21H20 and a molecular weight of 272.39 g/mol. Its IUPAC name is ethane;2-methyltriphenylene.

Molecular Properties

Compound Nameethane;2-methyltriphenylene
PubChem CID91569125
Molecular FormulaC21H20
Molecular Weight272.39 g/mol
Exact Mass272.16
IUPAC Nameethane;2-methyltriphenylene
SMILESCC.Cc1ccc2c3ccccc3c3ccccc3c2c1
InChIInChI=1S/C19H14.C2H6/c1-13-10-11-18-16-8-3-2-6-14(16)15-7-4-5-9-17(15)19(18)12-13;1-2/h2-12H,1H3;1-2H3
InChIKeyIXKVQFYXBSQXNW-UHFFFAOYSA-N
XLogP6.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.39
LogP ≤ 56.48
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 ethane;2-methyltriphenylene?
The IUPAC name of ethane;2-methyltriphenylene (CID 91569125) is ethane;2-methyltriphenylene.
What is the SMILES notation for ethane;2-methyltriphenylene?
The canonical SMILES for ethane;2-methyltriphenylene is CC.Cc1ccc2c3ccccc3c3ccccc3c2c1.
What is the InChIKey of ethane;2-methyltriphenylene?
The InChIKey is IXKVQFYXBSQXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14.C2H6/c1-13-10-11-18-16-8-3-2-6-14(16)15-7-4-5-9-17(15)19(18)12-13;1-2/h2-12H,1H3;1-2H3.
What are the key properties of ethane;2-methyltriphenylene?
ethane;2-methyltriphenylene has a molecular weight of 272.39 g/mol, XLogP of 6.48, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyltriphenylene is sourced from PubChem (CID 91569125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).