2,2,4,4-tetratert-butyl-1,3,5,2,4-benzotrioxadisilepine-7-carbaldehyde

C23H40O4Si2 — CID 91360133

IUPAC2,2,4,4-tetratert-butyl-1,3,5,2,4-benzotrioxadisilepine-7-carbaldehyde
SMILESCC(C)(C)[Si]1(C(C)(C)C)Oc2ccc(C=O)cc2O[Si](C(C)(C)C)(C(C)(C)C)O1
InChIInChI=1S/C23H40O4Si2/c1-20(2,3)28(21(4,5)6)25-18-14-13-17(16-24)15-19(18)26-29(27-28,22(7,8)9)23(10,11)12/h13-16H,1-12H3
InChIKeyLDNKBBGCWWAJPU-UHFFFAOYSA-N
MW436.74 g/mol
LogP7.37
Rot. Bonds1

About 2,2,4,4-tetratert-butyl-1,3,5,2,4-benzotrioxadisilepine-7-carbaldehyde

2,2,4,4-tetratert-butyl-1,3,5,2,4-benzotrioxadisilepine-7-carbaldehyde (PubChem CID 91360133) has the molecular formula C23H40O4Si2 and a molecular weight of 436.74 g/mol. Its IUPAC name is 2,2,4,4-tetratert-butyl-1,3,5,2,4-benzotrioxadisilepine-7-carbaldehyde.

Molecular Properties

Compound Name2,2,4,4-tetratert-butyl-1,3,5,2,4-benzotrioxadisilepine-7-carbaldehyde
PubChem CID91360133
Molecular FormulaC23H40O4Si2
Molecular Weight436.74 g/mol
Exact Mass436.25
IUPAC Name2,2,4,4-tetratert-butyl-1,3,5,2,4-benzotrioxadisilepine-7-carbaldehyde
SMILESCC(C)(C)[Si]1(C(C)(C)C)Oc2ccc(C=O)cc2O[Si](C(C)(C)C)(C(C)(C)C)O1
InChIInChI=1S/C23H40O4Si2/c1-20(2,3)28(21(4,5)6)25-18-14-13-17(16-24)15-19(18)26-29(27-28,22(7,8)9)23(10,11)12/h13-16H,1-12H3
InChIKeyLDNKBBGCWWAJPU-UHFFFAOYSA-N
XLogP7.37
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.74
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
CID 2776388
3-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
CID 84691748
2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(13),14,16-triene-15-carbaldehyde
CID 118131778
9-tert-butylcarbazole-3,6-dicarbaldehyde
CID 140847857
3-fluoro-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
CID 57432269
10,10,14,14-tetramethyl-2,5,8,12,16,19-hexaoxabicyclo[18.4.0]tetracosa-1(20),21,23-triene-22-carbaldehyde
CID 163529210
1,3-benzodioxole-5-carbaldehyde;(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-one;3,3-dimethylbutan-2-one
CID 157257701
3,3-dimethyl-2H-1-benzofuran-5-carbaldehyde
CID 20536180
2,17-dioxa-5,8,11,14-tetrathiabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbaldehyde
CID 10883987
cyclohexanamine;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
CID 23291702
3-tert-butyl-4-methylbenzaldehyde
CID 82644204
3,3-difluoro-2H-1,4-benzodioxine-6-carbaldehyde
CID 170358003

Frequently Asked Questions

What is the IUPAC name of 2,2,4,4-tetratert-butyl-1,3,5,2,4-benzotrioxadisilepine-7-carbaldehyde?
The IUPAC name of 2,2,4,4-tetratert-butyl-1,3,5,2,4-benzotrioxadisilepine-7-carbaldehyde (CID 91360133) is 2,2,4,4-tetratert-butyl-1,3,5,2,4-benzotrioxadisilepine-7-carbaldehyde.
What is the SMILES notation for 2,2,4,4-tetratert-butyl-1,3,5,2,4-benzotrioxadisilepine-7-carbaldehyde?
The canonical SMILES for 2,2,4,4-tetratert-butyl-1,3,5,2,4-benzotrioxadisilepine-7-carbaldehyde is CC(C)(C)[Si]1(C(C)(C)C)Oc2ccc(C=O)cc2O[Si](C(C)(C)C)(C(C)(C)C)O1.
What is the InChIKey of 2,2,4,4-tetratert-butyl-1,3,5,2,4-benzotrioxadisilepine-7-carbaldehyde?
The InChIKey is LDNKBBGCWWAJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O4Si2/c1-20(2,3)28(21(4,5)6)25-18-14-13-17(16-24)15-19(18)26-29(27-28,22(7,8)9)23(10,11)12/h13-16H,1-12H3.
What are the key properties of 2,2,4,4-tetratert-butyl-1,3,5,2,4-benzotrioxadisilepine-7-carbaldehyde?
2,2,4,4-tetratert-butyl-1,3,5,2,4-benzotrioxadisilepine-7-carbaldehyde has a molecular weight of 436.74 g/mol, XLogP of 7.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4-tetratert-butyl-1,3,5,2,4-benzotrioxadisilepine-7-carbaldehyde is sourced from PubChem (CID 91360133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).