1,3,7,9-tetratert-butyl-5,11,11-trimethylbenzo[d][1,3,6,2]benzodioxazasilocine

C62H98N2O4Si2 — CID 139108173

IUPAC1,3,7,9-tetratert-butyl-5,11,11-trimethylbenzo[d][1,3,6,2]benzodioxazasilocine
SMILESCN1c2cc(C(C)(C)C)cc(C(C)(C)C)c2O[Si](C)(C)Oc2c1cc(C(C)(C)C)cc2C(C)(C)C.CN1c2cc(C(C)(C)C)cc(C(C)(C)C)c2O[Si](C)(C)Oc2c1cc(C(C)(C)C)cc2C(C)(C)C
InChIInChI=1S/2C31H49NO2Si/c2*1-28(2,3)20-16-22(30(7,8)9)26-24(18-20)32(13)25-19-21(29(4,5)6)17-23(31(10,11)12)27(25)34-35(14,15)33-26/h2*16-19H,1-15H3
InChIKeyPPVXPNWRQJEVLP-UHFFFAOYSA-N
MW991.65 g/mol
LogP18.24
Rot. Bonds

About 1,3,7,9-tetratert-butyl-5,11,11-trimethylbenzo[d][1,3,6,2]benzodioxazasilocine

1,3,7,9-tetratert-butyl-5,11,11-trimethylbenzo[d][1,3,6,2]benzodioxazasilocine (PubChem CID 139108173) has the molecular formula C62H98N2O4Si2 and a molecular weight of 991.65 g/mol. Its IUPAC name is 1,3,7,9-tetratert-butyl-5,11,11-trimethylbenzo[d][1,3,6,2]benzodioxazasilocine.

Molecular Properties

Compound Name1,3,7,9-tetratert-butyl-5,11,11-trimethylbenzo[d][1,3,6,2]benzodioxazasilocine
PubChem CID139108173
Molecular FormulaC62H98N2O4Si2
Molecular Weight991.65 g/mol
Exact Mass990.71
IUPAC Name1,3,7,9-tetratert-butyl-5,11,11-trimethylbenzo[d][1,3,6,2]benzodioxazasilocine
SMILESCN1c2cc(C(C)(C)C)cc(C(C)(C)C)c2O[Si](C)(C)Oc2c1cc(C(C)(C)C)cc2C(C)(C)C.CN1c2cc(C(C)(C)C)cc(C(C)(C)C)c2O[Si](C)(C)Oc2c1cc(C(C)(C)C)cc2C(C)(C)C
InChIInChI=1S/2C31H49NO2Si/c2*1-28(2,3)20-16-22(30(7,8)9)26-24(18-20)32(13)25-19-21(29(4,5)6)17-23(31(10,11)12)27(25)34-35(14,15)33-26/h2*16-19H,1-15H3
InChIKeyPPVXPNWRQJEVLP-UHFFFAOYSA-N
XLogP18.24
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.65
LogP ≤ 518.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,7,9-tetratert-butyl-5,11,11-trimethylbenzo[d][1,3,6,2]benzodioxazasilocine?
The IUPAC name of 1,3,7,9-tetratert-butyl-5,11,11-trimethylbenzo[d][1,3,6,2]benzodioxazasilocine (CID 139108173) is 1,3,7,9-tetratert-butyl-5,11,11-trimethylbenzo[d][1,3,6,2]benzodioxazasilocine.
What is the SMILES notation for 1,3,7,9-tetratert-butyl-5,11,11-trimethylbenzo[d][1,3,6,2]benzodioxazasilocine?
The canonical SMILES for 1,3,7,9-tetratert-butyl-5,11,11-trimethylbenzo[d][1,3,6,2]benzodioxazasilocine is CN1c2cc(C(C)(C)C)cc(C(C)(C)C)c2O[Si](C)(C)Oc2c1cc(C(C)(C)C)cc2C(C)(C)C.CN1c2cc(C(C)(C)C)cc(C(C)(C)C)c2O[Si](C)(C)Oc2c1cc(C(C)(C)C)cc2C(C)(C)C.
What is the InChIKey of 1,3,7,9-tetratert-butyl-5,11,11-trimethylbenzo[d][1,3,6,2]benzodioxazasilocine?
The InChIKey is PPVXPNWRQJEVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H49NO2Si/c2*1-28(2,3)20-16-22(30(7,8)9)26-24(18-20)32(13)25-19-21(29(4,5)6)17-23(31(10,11)12)27(25)34-35(14,15)33-26/h2*16-19H,1-15H3.
What are the key properties of 1,3,7,9-tetratert-butyl-5,11,11-trimethylbenzo[d][1,3,6,2]benzodioxazasilocine?
1,3,7,9-tetratert-butyl-5,11,11-trimethylbenzo[d][1,3,6,2]benzodioxazasilocine has a molecular weight of 991.65 g/mol, XLogP of 18.24, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7,9-tetratert-butyl-5,11,11-trimethylbenzo[d][1,3,6,2]benzodioxazasilocine is sourced from PubChem (CID 139108173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).