2-benzyl-4-tert-butylbenzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide

C23H22O2P+ — CID 19595714

IUPAC2-benzyl-4-tert-butylbenzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide
SMILESCC(C)(C)c1cc(Cc2ccccc2)cc2c1o[p+](=O)c1ccccc21
InChIInChI=1S/C23H22O2P/c1-23(2,3)20-15-17(13-16-9-5-4-6-10-16)14-19-18-11-7-8-12-21(18)26(24)25-22(19)20/h4-12,14-15H,13H2,1-3H3/q+1
InChIKeyMHGHZBJPPUGWOE-UHFFFAOYSA-N
MW361.40 g/mol
LogP7.22
Rot. Bonds2

About 2-benzyl-4-tert-butylbenzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide

2-benzyl-4-tert-butylbenzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide (PubChem CID 19595714) has the molecular formula C23H22O2P+ and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-benzyl-4-tert-butylbenzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide.

Molecular Properties

Compound Name2-benzyl-4-tert-butylbenzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide
PubChem CID19595714
Molecular FormulaC23H22O2P+
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name2-benzyl-4-tert-butylbenzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide
SMILESCC(C)(C)c1cc(Cc2ccccc2)cc2c1o[p+](=O)c1ccccc21
InChIInChI=1S/C23H22O2P/c1-23(2,3)20-15-17(13-16-9-5-4-6-10-16)14-19-18-11-7-8-12-21(18)26(24)25-22(19)20/h4-12,14-15H,13H2,1-3H3/q+1
InChIKeyMHGHZBJPPUGWOE-UHFFFAOYSA-N
XLogP7.22
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.40
LogP ≤ 57.22
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-benzyl-4-tert-butylbenzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide?
The IUPAC name of 2-benzyl-4-tert-butylbenzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide (CID 19595714) is 2-benzyl-4-tert-butylbenzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide.
What is the SMILES notation for 2-benzyl-4-tert-butylbenzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide?
The canonical SMILES for 2-benzyl-4-tert-butylbenzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide is CC(C)(C)c1cc(Cc2ccccc2)cc2c1o[p+](=O)c1ccccc21.
What is the InChIKey of 2-benzyl-4-tert-butylbenzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide?
The InChIKey is MHGHZBJPPUGWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O2P/c1-23(2,3)20-15-17(13-16-9-5-4-6-10-16)14-19-18-11-7-8-12-21(18)26(24)25-22(19)20/h4-12,14-15H,13H2,1-3H3/q+1.
What are the key properties of 2-benzyl-4-tert-butylbenzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide?
2-benzyl-4-tert-butylbenzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide has a molecular weight of 361.40 g/mol, XLogP of 7.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-tert-butylbenzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide is sourced from PubChem (CID 19595714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).