4,9-ditert-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide

C20H24O2P+ — CID 139755076

IUPAC4,9-ditert-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide
SMILESCC(C)(C)c1ccc2c(c1)c1cccc(C(C)(C)C)c1o[p+]2=O
InChIInChI=1S/C20H24O2P/c1-19(2,3)13-10-11-17-15(12-13)14-8-7-9-16(20(4,5)6)18(14)22-23(17)21/h7-12H,1-6H3/q+1
InChIKeyOIUPVPVIFQCTDV-UHFFFAOYSA-N
MW327.38 g/mol
LogP6.92
Rot. Bonds

About 4,9-ditert-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide

4,9-ditert-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide (PubChem CID 139755076) has the molecular formula C20H24O2P+ and a molecular weight of 327.38 g/mol. Its IUPAC name is 4,9-ditert-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide.

Molecular Properties

Compound Name4,9-ditert-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide
PubChem CID139755076
Molecular FormulaC20H24O2P+
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name4,9-ditert-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide
SMILESCC(C)(C)c1ccc2c(c1)c1cccc(C(C)(C)C)c1o[p+]2=O
InChIInChI=1S/C20H24O2P/c1-19(2,3)13-10-11-17-15(12-13)14-8-7-9-16(20(4,5)6)18(14)22-23(17)21/h7-12H,1-6H3/q+1
InChIKeyOIUPVPVIFQCTDV-UHFFFAOYSA-N
XLogP6.92
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.38
LogP ≤ 56.92
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

3,9-ditert-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide
CID 139755071
2-benzyl-4-tert-butylbenzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide
CID 19595714
9-(2,4,4-trimethylpentan-2-yl)benzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide
CID 139755068
1,7-ditert-butylnaphthalene
CID 59350345
4-propan-2-ylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide
CID 19595742
7-tert-butylbenzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide
CID 141286509
2,4-ditert-butyl-1-methylbenzene;1,7-ditert-butylnaphthalene
CID 158611419
1,6-ditert-butyl-9H-fluoren-9-ide;hafnium
CID 173107283
14,24,29-tritert-butyl-N-(6-tert-butyldibenzofuran-4-yl)-N-phenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2(19),3,6(11),7,9,12(32),13,15,17,21(26),22,24,27(31),28-pentadecaen-8-amine
CID 138745392
3,6-ditert-butyl-9-(3-carbazol-9-ylphenyl)carbazole
CID 59399108
2-tert-butyl-9,10-bis(3-phenylphenyl)anthracene
CID 58672219
1-tert-butylphenanthrene;2-tert-butylphenanthrene;3-tert-butylphenanthrene;4-tert-butylphenanthrene;2,2-dimethylpropane;phenanthrene
CID 157219441

Frequently Asked Questions

What is the IUPAC name of 4,9-ditert-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide?
The IUPAC name of 4,9-ditert-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide (CID 139755076) is 4,9-ditert-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide.
What is the SMILES notation for 4,9-ditert-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide?
The canonical SMILES for 4,9-ditert-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide is CC(C)(C)c1ccc2c(c1)c1cccc(C(C)(C)C)c1o[p+]2=O.
What is the InChIKey of 4,9-ditert-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide?
The InChIKey is OIUPVPVIFQCTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O2P/c1-19(2,3)13-10-11-17-15(12-13)14-8-7-9-16(20(4,5)6)18(14)22-23(17)21/h7-12H,1-6H3/q+1.
What are the key properties of 4,9-ditert-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide?
4,9-ditert-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide has a molecular weight of 327.38 g/mol, XLogP of 6.92, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-ditert-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide is sourced from PubChem (CID 139755076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).