4,8-ditert-butyl-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-ium 6-oxide

C22H28O3P+ — CID 21130891

IUPAC4,8-ditert-butyl-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-ium 6-oxide
SMILESCc1cc2c(c(C(C)(C)C)c1)O[P+](=O)Oc1c-2cc(C)cc1C(C)(C)C
InChIInChI=1S/C22H28O3P/c1-13-9-15-16-10-14(2)12-18(22(6,7)8)20(16)25-26(23)24-19(15)17(11-13)21(3,4)5/h9-12H,1-8H3/q+1
InChIKeyKTCOZAMOVWEDLE-UHFFFAOYSA-N
MW371.44 g/mol
LogP6.99
Rot. Bonds

About 4,8-ditert-butyl-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-ium 6-oxide

4,8-ditert-butyl-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-ium 6-oxide (PubChem CID 21130891) has the molecular formula C22H28O3P+ and a molecular weight of 371.44 g/mol. Its IUPAC name is 4,8-ditert-butyl-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-ium 6-oxide.

Molecular Properties

Compound Name4,8-ditert-butyl-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-ium 6-oxide
PubChem CID21130891
Molecular FormulaC22H28O3P+
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name4,8-ditert-butyl-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-ium 6-oxide
SMILESCc1cc2c(c(C(C)(C)C)c1)O[P+](=O)Oc1c-2cc(C)cc1C(C)(C)C
InChIInChI=1S/C22H28O3P/c1-13-9-15-16-10-14(2)12-18(22(6,7)8)20(16)25-26(23)24-19(15)17(11-13)21(3,4)5/h9-12H,1-8H3/q+1
InChIKeyKTCOZAMOVWEDLE-UHFFFAOYSA-N
XLogP6.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.44
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,8-ditert-butyl-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-ium 6-oxide with MolForge

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Related Compounds

6,12-ditert-butyl-4,14-dimethyl-8,10-dioxa-9λ4-selenatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaene
CID 139266105
9-tert-butyl-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-one
CID 43154967
1,9-ditert-butyl-3,7-dimethyl-11-sulfanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium
CID 6365061
1,3-ditert-butyl-2,5-dimethylbenzene;ethane
CID 158807348
1,2-ditert-butyl-3,5-dimethylbenzene
CID 159753674
3,10-ditert-butyl-7,14-dimethyl-5,12-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,6,8,10,13,15-heptaene
CID 11739540
Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl-, sodium salt
CID 87970249
calcium bis(2,6-ditert-butyl-4-methylphenolate)
CID 162348693
2,6-ditert-butyl-4-methylphenol;methanol
CID 161478470
tris(2,6-ditert-butyl-4-methylphenol);samarium
CID 11193670
bis(2,6-ditert-butyl-4-methylphenyl) ethanediperoxoate
CID 10578045
2,6-ditert-butyl-4-methylphenol;hydroxy(oxo)phosphanium
CID 135147079

Frequently Asked Questions

What is the IUPAC name of 4,8-ditert-butyl-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-ium 6-oxide?
The IUPAC name of 4,8-ditert-butyl-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-ium 6-oxide (CID 21130891) is 4,8-ditert-butyl-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-ium 6-oxide.
What is the SMILES notation for 4,8-ditert-butyl-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-ium 6-oxide?
The canonical SMILES for 4,8-ditert-butyl-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-ium 6-oxide is Cc1cc2c(c(C(C)(C)C)c1)O[P+](=O)Oc1c-2cc(C)cc1C(C)(C)C.
What is the InChIKey of 4,8-ditert-butyl-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-ium 6-oxide?
The InChIKey is KTCOZAMOVWEDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3P/c1-13-9-15-16-10-14(2)12-18(22(6,7)8)20(16)25-26(23)24-19(15)17(11-13)21(3,4)5/h9-12H,1-8H3/q+1.
What are the key properties of 4,8-ditert-butyl-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-ium 6-oxide?
4,8-ditert-butyl-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-ium 6-oxide has a molecular weight of 371.44 g/mol, XLogP of 6.99, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-ditert-butyl-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-ium 6-oxide is sourced from PubChem (CID 21130891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).