3,7,9-trimethylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide

C15H14O2P+ — CID 139659586

IUPAC3,7,9-trimethylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide
SMILESCc1ccc2c(c1)o[p+](=O)c1c(C)cc(C)cc21
InChIInChI=1S/C15H14O2P/c1-9-4-5-12-13-7-10(2)6-11(3)15(13)18(16)17-14(12)8-9/h4-8H,1-3H3/q+1
InChIKeyNITKSBGBDKEJOE-UHFFFAOYSA-N
MW257.25 g/mol
LogP5.25
Rot. Bonds

About 3,7,9-trimethylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide

3,7,9-trimethylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide (PubChem CID 139659586) has the molecular formula C15H14O2P+ and a molecular weight of 257.25 g/mol. Its IUPAC name is 3,7,9-trimethylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide.

Molecular Properties

Compound Name3,7,9-trimethylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide
PubChem CID139659586
Molecular FormulaC15H14O2P+
Molecular Weight257.25 g/mol
Exact Mass257.07
IUPAC Name3,7,9-trimethylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide
SMILESCc1ccc2c(c1)o[p+](=O)c1c(C)cc(C)cc21
InChIInChI=1S/C15H14O2P/c1-9-4-5-12-13-7-10(2)6-11(3)15(13)18(16)17-14(12)8-9/h4-8H,1-3H3/q+1
InChIKeyNITKSBGBDKEJOE-UHFFFAOYSA-N
XLogP5.25
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500257.25
LogP ≤ 55.25
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 3,7,9-trimethylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide?
The IUPAC name of 3,7,9-trimethylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide (CID 139659586) is 3,7,9-trimethylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide.
What is the SMILES notation for 3,7,9-trimethylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide?
The canonical SMILES for 3,7,9-trimethylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide is Cc1ccc2c(c1)o[p+](=O)c1c(C)cc(C)cc21.
What is the InChIKey of 3,7,9-trimethylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide?
The InChIKey is NITKSBGBDKEJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2P/c1-9-4-5-12-13-7-10(2)6-11(3)15(13)18(16)17-14(12)8-9/h4-8H,1-3H3/q+1.
What are the key properties of 3,7,9-trimethylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide?
3,7,9-trimethylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide has a molecular weight of 257.25 g/mol, XLogP of 5.25, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,9-trimethylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide is sourced from PubChem (CID 139659586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).