1-(trideuteriomethyl)benzo[a]anthracene

C19H14 — CID 71750204

IUPAC1-(trideuteriomethyl)benzo[a]anthracene
SMILES[2H]C([2H])([2H])c1cccc2ccc3cc4ccccc4cc3c12
InChIInChI=1S/C19H14/c1-13-5-4-8-14-9-10-17-11-15-6-2-3-7-16(15)12-18(17)19(13)14/h2-12H,1H3/i1D3
InChIKeyMWMBCXXTFFHALK-FIBGUPNXSA-N
MW245.34 g/mol
LogP5.45
Rot. Bonds1

About 1-(trideuteriomethyl)benzo[a]anthracene

1-(trideuteriomethyl)benzo[a]anthracene (PubChem CID 71750204) has the molecular formula C19H14 and a molecular weight of 245.34 g/mol. Its IUPAC name is 1-(trideuteriomethyl)benzo[a]anthracene.

Molecular Properties

Compound Name1-(trideuteriomethyl)benzo[a]anthracene
PubChem CID71750204
Molecular FormulaC19H14
Molecular Weight245.34 g/mol
Exact Mass245.13
IUPAC Name1-(trideuteriomethyl)benzo[a]anthracene
SMILES[2H]C([2H])([2H])c1cccc2ccc3cc4ccccc4cc3c12
InChIInChI=1S/C19H14/c1-13-5-4-8-14-9-10-17-11-15-6-2-3-7-16(15)12-18(17)19(13)14/h2-12H,1H3/i1D3
InChIKeyMWMBCXXTFFHALK-FIBGUPNXSA-N
XLogP5.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500245.34
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(trideuteriomethyl)benzo[a]anthracene?
The IUPAC name of 1-(trideuteriomethyl)benzo[a]anthracene (CID 71750204) is 1-(trideuteriomethyl)benzo[a]anthracene.
What is the SMILES notation for 1-(trideuteriomethyl)benzo[a]anthracene?
The canonical SMILES for 1-(trideuteriomethyl)benzo[a]anthracene is [2H]C([2H])([2H])c1cccc2ccc3cc4ccccc4cc3c12.
What is the InChIKey of 1-(trideuteriomethyl)benzo[a]anthracene?
The InChIKey is MWMBCXXTFFHALK-FIBGUPNXSA-N. The full InChI is InChI=1S/C19H14/c1-13-5-4-8-14-9-10-17-11-15-6-2-3-7-16(15)12-18(17)19(13)14/h2-12H,1H3/i1D3.
What are the key properties of 1-(trideuteriomethyl)benzo[a]anthracene?
1-(trideuteriomethyl)benzo[a]anthracene has a molecular weight of 245.34 g/mol, XLogP of 5.45, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trideuteriomethyl)benzo[a]anthracene is sourced from PubChem (CID 71750204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).