9-(1-phenylethyl)benzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide

C20H16O2P+ — CID 139755111

IUPAC9-(1-phenylethyl)benzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide
SMILESCC(c1ccccc1)c1ccc2c(c1)c1ccccc1o[p+]2=O
InChIInChI=1S/C20H16O2P/c1-14(15-7-3-2-4-8-15)16-11-12-20-18(13-16)17-9-5-6-10-19(17)22-23(20)21/h2-14H,1H3/q+1
InChIKeyFQBWMACSHKDTIM-UHFFFAOYSA-N
MW319.32 g/mol
LogP6.48
Rot. Bonds2

About 9-(1-phenylethyl)benzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide

9-(1-phenylethyl)benzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide (PubChem CID 139755111) has the molecular formula C20H16O2P+ and a molecular weight of 319.32 g/mol. Its IUPAC name is 9-(1-phenylethyl)benzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide.

Molecular Properties

Compound Name9-(1-phenylethyl)benzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide
PubChem CID139755111
Molecular FormulaC20H16O2P+
Molecular Weight319.32 g/mol
Exact Mass319.09
IUPAC Name9-(1-phenylethyl)benzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide
SMILESCC(c1ccccc1)c1ccc2c(c1)c1ccccc1o[p+]2=O
InChIInChI=1S/C20H16O2P/c1-14(15-7-3-2-4-8-15)16-11-12-20-18(13-16)17-9-5-6-10-19(17)22-23(20)21/h2-14H,1H3/q+1
InChIKeyFQBWMACSHKDTIM-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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Related Compounds

2-(1-phenylethyl)benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide
CID 19595776
8-propan-2-ylbenzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide
CID 19595721
9-(2,4,4-trimethylpentan-2-yl)benzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide
CID 139755068
7,9-di(butan-2-yl)benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide
CID 139755086
CID 174936567
CID 174936567
benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;formaldehyde;urea
CID 174856455
1-phenylethylbenzene
CID 11918
1-phenylethylbenzene
CID 142851428
benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;methyl prop-2-enoate
CID 162094709
1-phenylethylbenzene;stibane
CID 174965918
ethane;1-phenylethylbenzene
CID 164998811
N-phenyl-N-[4-[1-[4-(N-phenylanilino)phenyl]ethyl]phenyl]dibenzofuran-3-amine
CID 168810641

Frequently Asked Questions

What is the IUPAC name of 9-(1-phenylethyl)benzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide?
The IUPAC name of 9-(1-phenylethyl)benzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide (CID 139755111) is 9-(1-phenylethyl)benzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide.
What is the SMILES notation for 9-(1-phenylethyl)benzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide?
The canonical SMILES for 9-(1-phenylethyl)benzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide is CC(c1ccccc1)c1ccc2c(c1)c1ccccc1o[p+]2=O.
What is the InChIKey of 9-(1-phenylethyl)benzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide?
The InChIKey is FQBWMACSHKDTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O2P/c1-14(15-7-3-2-4-8-15)16-11-12-20-18(13-16)17-9-5-6-10-19(17)22-23(20)21/h2-14H,1H3/q+1.
What are the key properties of 9-(1-phenylethyl)benzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide?
9-(1-phenylethyl)benzo[c][1,2]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 9-(1-phenylethyl)benzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide is sourced from PubChem (CID 139755111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).