9-(2,4,4-trimethylpentan-2-yl)benzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide

C20H24O2P+ — CID 139755068

IUPAC9-(2,4,4-trimethylpentan-2-yl)benzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide
SMILESCC(C)(C)CC(C)(C)c1ccc2c(c1)c1ccccc1o[p+]2=O
InChIInChI=1S/C20H24O2P/c1-19(2,3)13-20(4,5)14-10-11-18-16(12-14)15-8-6-7-9-17(15)22-23(18)21/h6-12H,13H2,1-5H3/q+1
InChIKeyKAHWAXTYRRBCKH-UHFFFAOYSA-N
MW327.38 g/mol
LogP7.04
Rot. Bonds2

About 9-(2,4,4-trimethylpentan-2-yl)benzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide

9-(2,4,4-trimethylpentan-2-yl)benzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide (PubChem CID 139755068) has the molecular formula C20H24O2P+ and a molecular weight of 327.38 g/mol. Its IUPAC name is 9-(2,4,4-trimethylpentan-2-yl)benzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide.

Molecular Properties

Compound Name9-(2,4,4-trimethylpentan-2-yl)benzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide
PubChem CID139755068
Molecular FormulaC20H24O2P+
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name9-(2,4,4-trimethylpentan-2-yl)benzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide
SMILESCC(C)(C)CC(C)(C)c1ccc2c(c1)c1ccccc1o[p+]2=O
InChIInChI=1S/C20H24O2P/c1-19(2,3)13-20(4,5)14-10-11-18-16(12-14)15-8-6-7-9-17(15)22-23(18)21/h6-12H,13H2,1-5H3/q+1
InChIKeyKAHWAXTYRRBCKH-UHFFFAOYSA-N
XLogP7.04
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.38
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-(2,4,4-trimethylpentan-2-yl)benzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide with MolForge

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Related Compounds

3,9-ditert-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide
CID 139755071
9-(1-phenylethyl)benzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide
CID 139755111
4,9-ditert-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide
CID 139755076
CID 174936567
CID 174936567
benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;formaldehyde;urea
CID 174856455
3-propylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide
CID 172802278
8-butylbenzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide
CID 57224539
8-propan-2-ylbenzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide
CID 19595721
2-(2,4,4-trimethylpentan-2-yl)naphthalene
CID 18987503
7-tert-butylbenzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide
CID 141286509
3-dibenzofuran-2-yl-3-methylbutan-1-ol
CID 79838391
benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;methyl prop-2-enoate
CID 162094709

Frequently Asked Questions

What is the IUPAC name of 9-(2,4,4-trimethylpentan-2-yl)benzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide?
The IUPAC name of 9-(2,4,4-trimethylpentan-2-yl)benzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide (CID 139755068) is 9-(2,4,4-trimethylpentan-2-yl)benzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide.
What is the SMILES notation for 9-(2,4,4-trimethylpentan-2-yl)benzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide?
The canonical SMILES for 9-(2,4,4-trimethylpentan-2-yl)benzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide is CC(C)(C)CC(C)(C)c1ccc2c(c1)c1ccccc1o[p+]2=O.
What is the InChIKey of 9-(2,4,4-trimethylpentan-2-yl)benzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide?
The InChIKey is KAHWAXTYRRBCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O2P/c1-19(2,3)13-20(4,5)14-10-11-18-16(12-14)15-8-6-7-9-17(15)22-23(18)21/h6-12H,13H2,1-5H3/q+1.
What are the key properties of 9-(2,4,4-trimethylpentan-2-yl)benzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide?
9-(2,4,4-trimethylpentan-2-yl)benzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide has a molecular weight of 327.38 g/mol, XLogP of 7.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,4,4-trimethylpentan-2-yl)benzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide is sourced from PubChem (CID 139755068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).