7,9-di(butan-2-yl)benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide

C20H24O2P+ — CID 139755086

IUPAC7,9-di(butan-2-yl)benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide
SMILESCCC(C)c1cc(C(C)CC)c2c(c1)c1ccccc1o[p+]2=O
InChIInChI=1S/C20H24O2P/c1-5-13(3)15-11-17(14(4)6-2)20-18(12-15)16-9-7-8-10-19(16)22-23(20)21/h7-14H,5-6H2,1-4H3/q+1
InChIKeyPOOFOVVEMLHJMB-UHFFFAOYSA-N
MW327.38 g/mol
LogP7.36
Rot. Bonds4

About 7,9-di(butan-2-yl)benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide

7,9-di(butan-2-yl)benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide (PubChem CID 139755086) has the molecular formula C20H24O2P+ and a molecular weight of 327.38 g/mol. Its IUPAC name is 7,9-di(butan-2-yl)benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide.

Molecular Properties

Compound Name7,9-di(butan-2-yl)benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide
PubChem CID139755086
Molecular FormulaC20H24O2P+
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name7,9-di(butan-2-yl)benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide
SMILESCCC(C)c1cc(C(C)CC)c2c(c1)c1ccccc1o[p+]2=O
InChIInChI=1S/C20H24O2P/c1-5-13(3)15-11-17(14(4)6-2)20-18(12-15)16-9-7-8-10-19(16)22-23(20)21/h7-14H,5-6H2,1-4H3/q+1
InChIKeyPOOFOVVEMLHJMB-UHFFFAOYSA-N
XLogP7.36
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.38
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7,9-di(butan-2-yl)benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-propan-2-ylbenzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide
CID 19595721
9-(1-phenylethyl)benzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide
CID 139755111
2-(1-phenylethyl)benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide
CID 19595776
4-[(2S)-butan-2-yl]dibenzofuran
CID 142504734
8-butylbenzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide
CID 57224539
7-tert-butylbenzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide
CID 141286509
CID 174936567
CID 174936567
6-butan-2-yl-9-methyl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,24-dodecaene
CID 166096131
2-butan-2-yl-8-phenyldibenzofuran;ethane
CID 142405868
6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5-butan-2-yl-3-tert-butylphenyl)-4-butan-2-yl-6-tert-butylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine
CID 58444055
1-dibenzofuran-2-yl-3-methylbutan-1-amine
CID 43100935
1-(5-butan-2-yl-3-methyl-1-benzofuran-2-yl)ethanone
CID 107667352

Frequently Asked Questions

What is the IUPAC name of 7,9-di(butan-2-yl)benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide?
The IUPAC name of 7,9-di(butan-2-yl)benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide (CID 139755086) is 7,9-di(butan-2-yl)benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide.
What is the SMILES notation for 7,9-di(butan-2-yl)benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide?
The canonical SMILES for 7,9-di(butan-2-yl)benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide is CCC(C)c1cc(C(C)CC)c2c(c1)c1ccccc1o[p+]2=O.
What is the InChIKey of 7,9-di(butan-2-yl)benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide?
The InChIKey is POOFOVVEMLHJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O2P/c1-5-13(3)15-11-17(14(4)6-2)20-18(12-15)16-9-7-8-10-19(16)22-23(20)21/h7-14H,5-6H2,1-4H3/q+1.
What are the key properties of 7,9-di(butan-2-yl)benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide?
7,9-di(butan-2-yl)benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide has a molecular weight of 327.38 g/mol, XLogP of 7.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-di(butan-2-yl)benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide is sourced from PubChem (CID 139755086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).