2-(1-phenylethyl)benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide

C20H16O2P+ — CID 19595776

IUPAC2-(1-phenylethyl)benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide
SMILESCC(c1ccccc1)c1ccc2o[p+](=O)c3ccccc3c2c1
InChIInChI=1S/C20H16O2P/c1-14(15-7-3-2-4-8-15)16-11-12-19-18(13-16)17-9-5-6-10-20(17)23(21)22-19/h2-14H,1H3/q+1
InChIKeyCARYPZKMWVFJET-UHFFFAOYSA-N
MW319.32 g/mol
LogP6.48
Rot. Bonds2

About 2-(1-phenylethyl)benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide

2-(1-phenylethyl)benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide (PubChem CID 19595776) has the molecular formula C20H16O2P+ and a molecular weight of 319.32 g/mol. Its IUPAC name is 2-(1-phenylethyl)benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide.

Molecular Properties

Compound Name2-(1-phenylethyl)benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide
PubChem CID19595776
Molecular FormulaC20H16O2P+
Molecular Weight319.32 g/mol
Exact Mass319.09
IUPAC Name2-(1-phenylethyl)benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide
SMILESCC(c1ccccc1)c1ccc2o[p+](=O)c3ccccc3c2c1
InChIInChI=1S/C20H16O2P/c1-14(15-7-3-2-4-8-15)16-11-12-19-18(13-16)17-9-5-6-10-20(17)23(21)22-19/h2-14H,1H3/q+1
InChIKeyCARYPZKMWVFJET-UHFFFAOYSA-N
XLogP6.48
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.32
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(1-phenylethyl)benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide?
The IUPAC name of 2-(1-phenylethyl)benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide (CID 19595776) is 2-(1-phenylethyl)benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide.
What is the SMILES notation for 2-(1-phenylethyl)benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide?
The canonical SMILES for 2-(1-phenylethyl)benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide is CC(c1ccccc1)c1ccc2o[p+](=O)c3ccccc3c2c1.
What is the InChIKey of 2-(1-phenylethyl)benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide?
The InChIKey is CARYPZKMWVFJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O2P/c1-14(15-7-3-2-4-8-15)16-11-12-19-18(13-16)17-9-5-6-10-20(17)23(21)22-19/h2-14H,1H3/q+1.
What are the key properties of 2-(1-phenylethyl)benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide?
2-(1-phenylethyl)benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide has a molecular weight of 319.32 g/mol, XLogP of 6.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylethyl)benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide is sourced from PubChem (CID 19595776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).