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

C23H28O2Se — CID 139266105

IUPAC6,12-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
SMILESCc1cc2c(c(C(C)(C)C)c1)O[Se]1=C2c2cc(C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C23H28O2Se/c1-13-9-15-19(17(11-13)22(3,4)5)24-26-21(15)16-10-14(2)12-18(20(16)25-26)23(6,7)8/h9-12H,1-8H3
InChIKeySEEKKKLPRSFVHB-UHFFFAOYSA-N
MW415.44 g/mol
LogP5.32
Rot. Bonds

About 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

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 (PubChem CID 139266105) has the molecular formula C23H28O2Se and a molecular weight of 415.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6,12-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
PubChem CID139266105
Molecular FormulaC23H28O2Se
Molecular Weight415.44 g/mol
Exact Mass416.13
IUPAC Name6,12-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
SMILESCc1cc2c(c(C(C)(C)C)c1)O[Se]1=C2c2cc(C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C23H28O2Se/c1-13-9-15-19(17(11-13)22(3,4)5)24-26-21(15)16-10-14(2)12-18(20(16)25-26)23(6,7)8/h9-12H,1-8H3
InChIKeySEEKKKLPRSFVHB-UHFFFAOYSA-N
XLogP5.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.44
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4,8-ditert-butyl-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-ium 6-oxide
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CID 43154967
1,3-ditert-butyl-2,5-dimethylbenzene;ethane
CID 158807348
[2-tert-butyl-6-(3-tert-butyl-5-methyl-2-phenoxyphosphanyloxyphenyl)-4-methylphenoxy]-phenoxyphosphane
CID 59086574
1,2-ditert-butyl-3,5-dimethylbenzene
CID 159753674
2-tert-butyl-4-methyl-6-phenylphenol
CID 14315744
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
chloro-(2,6-ditert-butyl-4-methylphenoxy)-dimethylsilane
CID 13254327
Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl-, sodium salt
CID 87970249
2,6-ditert-butyl-4-methylphenol;methanol
CID 161478470
calcium bis(2,6-ditert-butyl-4-methylphenolate)
CID 162348693
tris(2,6-ditert-butyl-4-methylphenol);samarium
CID 11193670

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc2c(c(C(C)(C)C)c1)O[Se]1=C2c2cc(C)cc(C(C)(C)C)c2O1.
What is the InChIKey of 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?
The InChIKey is SEEKKKLPRSFVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O2Se/c1-13-9-15-19(17(11-13)22(3,4)5)24-26-21(15)16-10-14(2)12-18(20(16)25-26)23(6,7)8/h9-12H,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 415.44 g/mol, XLogP of 5.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139266105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).