5,5'-ditert-butyl-3,3'-dimethyl-3,3'-bis(trifluoromethyl)-1,1'-spirobi[2,1λ4-benzoxaselenole]

C26H30F6O2Se — CID 167545577

IUPAC5,5'-ditert-butyl-3,3'-dimethyl-3,3'-bis(trifluoromethyl)-1,1'-spirobi[2,1λ4-benzoxaselenole]
SMILESCC(C)(C)c1ccc2c(c1)C(C)(C(F)(F)F)O[Se]21OC(C)(C(F)(F)F)c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C26H30F6O2Se/c1-21(2,3)15-9-11-19-17(13-15)23(7,25(27,28)29)33-35(19)20-12-10-16(22(4,5)6)14-18(20)24(8,34-35)26(30,31)32/h9-14H,1-8H3
InChIKeyABCPZGMPRLGTEM-UHFFFAOYSA-N
MW567.47 g/mol
LogP6.45
Rot. Bonds

About 5,5'-ditert-butyl-3,3'-dimethyl-3,3'-bis(trifluoromethyl)-1,1'-spirobi[2,1λ4-benzoxaselenole]

5,5'-ditert-butyl-3,3'-dimethyl-3,3'-bis(trifluoromethyl)-1,1'-spirobi[2,1λ4-benzoxaselenole] (PubChem CID 167545577) has the molecular formula C26H30F6O2Se and a molecular weight of 567.47 g/mol. Its IUPAC name is 5,5'-ditert-butyl-3,3'-dimethyl-3,3'-bis(trifluoromethyl)-1,1'-spirobi[2,1λ4-benzoxaselenole].

Molecular Properties

Compound Name5,5'-ditert-butyl-3,3'-dimethyl-3,3'-bis(trifluoromethyl)-1,1'-spirobi[2,1λ4-benzoxaselenole]
PubChem CID167545577
Molecular FormulaC26H30F6O2Se
Molecular Weight567.47 g/mol
Exact Mass568.13
IUPAC Name5,5'-ditert-butyl-3,3'-dimethyl-3,3'-bis(trifluoromethyl)-1,1'-spirobi[2,1λ4-benzoxaselenole]
SMILESCC(C)(C)c1ccc2c(c1)C(C)(C(F)(F)F)O[Se]21OC(C)(C(F)(F)F)c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C26H30F6O2Se/c1-21(2,3)15-9-11-19-17(13-15)23(7,25(27,28)29)33-35(19)20-12-10-16(22(4,5)6)14-18(20)24(8,34-35)26(30,31)32/h9-14H,1-8H3
InChIKeyABCPZGMPRLGTEM-UHFFFAOYSA-N
XLogP6.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.47
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 67896056
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CID 59611270
2-tert-butyl-9,9-difluoro-7-methylfluorene;ethane
CID 157036733
5-tert-butyl-2'-methylspiro[1,2-dihydroindole-3,1'-cyclopropane]
CID 106701782
4-tert-butyl-2-fluoroaniline
CID 10464690
5-tert-butyl-2,3,3-trimethyl-1H-inden-2-ide;uranium(2+)
CID 21055230
3-tert-butylbicyclo[4.2.0]octa-1(6),2,4-triene
CID 15438926
5,7-ditert-butyl-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one;2,4-ditert-butylphenol
CID 87441548
1-(2-amino-6-tert-butylnaphthalen-1-yl)-6-tert-butylnaphthalen-2-amine
CID 118283497
6-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclopropane]
CID 177284637
2,7-ditert-butyl-4-[4-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluorene
CID 58986909
6-tert-butyl-4,4-difluoro-2-methyl-1,3-dihydroisoquinoline
CID 130466932

Frequently Asked Questions

What is the IUPAC name of 5,5'-ditert-butyl-3,3'-dimethyl-3,3'-bis(trifluoromethyl)-1,1'-spirobi[2,1λ4-benzoxaselenole]?
The IUPAC name of 5,5'-ditert-butyl-3,3'-dimethyl-3,3'-bis(trifluoromethyl)-1,1'-spirobi[2,1λ4-benzoxaselenole] (CID 167545577) is 5,5'-ditert-butyl-3,3'-dimethyl-3,3'-bis(trifluoromethyl)-1,1'-spirobi[2,1λ4-benzoxaselenole].
What is the SMILES notation for 5,5'-ditert-butyl-3,3'-dimethyl-3,3'-bis(trifluoromethyl)-1,1'-spirobi[2,1λ4-benzoxaselenole]?
The canonical SMILES for 5,5'-ditert-butyl-3,3'-dimethyl-3,3'-bis(trifluoromethyl)-1,1'-spirobi[2,1λ4-benzoxaselenole] is CC(C)(C)c1ccc2c(c1)C(C)(C(F)(F)F)O[Se]21OC(C)(C(F)(F)F)c2cc(C(C)(C)C)ccc21.
What is the InChIKey of 5,5'-ditert-butyl-3,3'-dimethyl-3,3'-bis(trifluoromethyl)-1,1'-spirobi[2,1λ4-benzoxaselenole]?
The InChIKey is ABCPZGMPRLGTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F6O2Se/c1-21(2,3)15-9-11-19-17(13-15)23(7,25(27,28)29)33-35(19)20-12-10-16(22(4,5)6)14-18(20)24(8,34-35)26(30,31)32/h9-14H,1-8H3.
What are the key properties of 5,5'-ditert-butyl-3,3'-dimethyl-3,3'-bis(trifluoromethyl)-1,1'-spirobi[2,1λ4-benzoxaselenole]?
5,5'-ditert-butyl-3,3'-dimethyl-3,3'-bis(trifluoromethyl)-1,1'-spirobi[2,1λ4-benzoxaselenole] has a molecular weight of 567.47 g/mol, XLogP of 6.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5'-ditert-butyl-3,3'-dimethyl-3,3'-bis(trifluoromethyl)-1,1'-spirobi[2,1λ4-benzoxaselenole] is sourced from PubChem (CID 167545577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).