3,4-dimethyl-1-(1H-phenalen-1-yl)-2,5-dihydro-1λ5-phosphole 1-oxide

C19H19OP — CID 155317031

IUPAC3,4-dimethyl-1-(1H-phenalen-1-yl)-2,5-dihydro-1λ5-phosphole 1-oxide
SMILESCC1=C(C)CP(=O)(C2C=Cc3cccc4cccc2c34)C1
InChIInChI=1S/C19H19OP/c1-13-11-21(20,12-14(13)2)18-10-9-16-6-3-5-15-7-4-8-17(18)19(15)16/h3-10,18H,11-12H2,1-2H3
InChIKeyUORYISHXJIPNAC-UHFFFAOYSA-N
MW294.33 g/mol
LogP5.62
Rot. Bonds1

About 3,4-dimethyl-1-(1H-phenalen-1-yl)-2,5-dihydro-1λ5-phosphole 1-oxide

3,4-dimethyl-1-(1H-phenalen-1-yl)-2,5-dihydro-1λ5-phosphole 1-oxide (PubChem CID 155317031) has the molecular formula C19H19OP and a molecular weight of 294.33 g/mol. Its IUPAC name is 3,4-dimethyl-1-(1H-phenalen-1-yl)-2,5-dihydro-1λ5-phosphole 1-oxide.

Molecular Properties

Compound Name3,4-dimethyl-1-(1H-phenalen-1-yl)-2,5-dihydro-1λ5-phosphole 1-oxide
PubChem CID155317031
Molecular FormulaC19H19OP
Molecular Weight294.33 g/mol
Exact Mass294.12
IUPAC Name3,4-dimethyl-1-(1H-phenalen-1-yl)-2,5-dihydro-1λ5-phosphole 1-oxide
SMILESCC1=C(C)CP(=O)(C2C=Cc3cccc4cccc2c34)C1
InChIInChI=1S/C19H19OP/c1-13-11-21(20,12-14(13)2)18-10-9-16-6-3-5-15-7-4-8-17(18)19(15)16/h3-10,18H,11-12H2,1-2H3
InChIKeyUORYISHXJIPNAC-UHFFFAOYSA-N
XLogP5.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.33
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-1-(1H-phenalen-1-yl)-2,5-dihydro-1λ5-phosphole 1-oxide?
The IUPAC name of 3,4-dimethyl-1-(1H-phenalen-1-yl)-2,5-dihydro-1λ5-phosphole 1-oxide (CID 155317031) is 3,4-dimethyl-1-(1H-phenalen-1-yl)-2,5-dihydro-1λ5-phosphole 1-oxide.
What is the SMILES notation for 3,4-dimethyl-1-(1H-phenalen-1-yl)-2,5-dihydro-1λ5-phosphole 1-oxide?
The canonical SMILES for 3,4-dimethyl-1-(1H-phenalen-1-yl)-2,5-dihydro-1λ5-phosphole 1-oxide is CC1=C(C)CP(=O)(C2C=Cc3cccc4cccc2c34)C1.
What is the InChIKey of 3,4-dimethyl-1-(1H-phenalen-1-yl)-2,5-dihydro-1λ5-phosphole 1-oxide?
The InChIKey is UORYISHXJIPNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19OP/c1-13-11-21(20,12-14(13)2)18-10-9-16-6-3-5-15-7-4-8-17(18)19(15)16/h3-10,18H,11-12H2,1-2H3.
What are the key properties of 3,4-dimethyl-1-(1H-phenalen-1-yl)-2,5-dihydro-1λ5-phosphole 1-oxide?
3,4-dimethyl-1-(1H-phenalen-1-yl)-2,5-dihydro-1λ5-phosphole 1-oxide has a molecular weight of 294.33 g/mol, XLogP of 5.62, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1-(1H-phenalen-1-yl)-2,5-dihydro-1λ5-phosphole 1-oxide is sourced from PubChem (CID 155317031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).