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

C16H16O2P+ — CID 141286509

IUPAC7-tert-butylbenzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide
SMILESCC(C)(C)c1cccc2c3ccccc3o[p+](=O)c12
InChIInChI=1S/C16H16O2P/c1-16(2,3)13-9-6-8-12-11-7-4-5-10-14(11)18-19(17)15(12)13/h4-10H,1-3H3/q+1
InChIKeyZXDNTKVWNNXZHW-UHFFFAOYSA-N
MW271.28 g/mol
LogP5.63
Rot. Bonds

About 7-tert-butylbenzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide

7-tert-butylbenzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide (PubChem CID 141286509) has the molecular formula C16H16O2P+ and a molecular weight of 271.28 g/mol. Its IUPAC name is 7-tert-butylbenzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide.

Molecular Properties

Compound Name7-tert-butylbenzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide
PubChem CID141286509
Molecular FormulaC16H16O2P+
Molecular Weight271.28 g/mol
Exact Mass271.09
IUPAC Name7-tert-butylbenzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide
SMILESCC(C)(C)c1cccc2c3ccccc3o[p+](=O)c12
InChIInChI=1S/C16H16O2P/c1-16(2,3)13-9-6-8-12-11-7-4-5-10-14(11)18-19(17)15(12)13/h4-10H,1-3H3/q+1
InChIKeyZXDNTKVWNNXZHW-UHFFFAOYSA-N
XLogP5.63
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.28
LogP ≤ 55.63
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

2,6-ditert-butyl-4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-ium-7-yl)methyl]phenol
CID 154431663
1-tert-butyldibenzofuran
CID 59078665
10-tert-butylnaphtho[2,3-b][1]benzofuran
CID 164787377
CID 174936567
CID 174936567
9-(2,4,4-trimethylpentan-2-yl)benzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide
CID 139755068
4,9-ditert-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide
CID 139755076
7,9-di(butan-2-yl)benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide
CID 139755086
benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;formaldehyde;urea
CID 174856455
1-tert-butylbenzo[d][1,3,2]benzodioxaphosphepine
CID 123938498
8-propan-2-ylbenzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide
CID 19595721
CID 175472927
CID 175472927
1-tert-butyl-5-fluoronaphthalene
CID 14176344

Frequently Asked Questions

What is the IUPAC name of 7-tert-butylbenzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide?
The IUPAC name of 7-tert-butylbenzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide (CID 141286509) is 7-tert-butylbenzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide.
What is the SMILES notation for 7-tert-butylbenzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide?
The canonical SMILES for 7-tert-butylbenzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide is CC(C)(C)c1cccc2c3ccccc3o[p+](=O)c12.
What is the InChIKey of 7-tert-butylbenzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide?
The InChIKey is ZXDNTKVWNNXZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2P/c1-16(2,3)13-9-6-8-12-11-7-4-5-10-14(11)18-19(17)15(12)13/h4-10H,1-3H3/q+1.
What are the key properties of 7-tert-butylbenzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide?
7-tert-butylbenzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide has a molecular weight of 271.28 g/mol, XLogP of 5.63, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butylbenzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide is sourced from PubChem (CID 141286509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).