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

C40H50ClNO2Si — CID 139093826

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

1,3,7,9-tetratert-butyl-11-chloro-5,11-diphenylbenzo[d][1,3,6,2]benzodioxazasilocine (PubChem CID 139093826) has the molecular formula C40H50ClNO2Si and a molecular weight of 640.38 g/mol. Its IUPAC name is 1,3,7,9-tetratert-butyl-11-chloro-5,11-diphenylbenzo[d][1,3,6,2]benzodioxazasilocine.

Molecular Properties

• Compound Name: 1,3,7,9-tetratert-butyl-11-chloro-5,11-diphenylbenzo[d][1,3,6,2]benzodioxazasilocine
• PubChem CID: 139093826
• Molecular Formula: C40H50ClNO2Si
• Molecular Weight: 640.38 g/mol
• Exact Mass: 639.33
• IUPAC Name: 1,3,7,9-tetratert-butyl-11-chloro-5,11-diphenylbenzo[d][1,3,6,2]benzodioxazasilocine
• SMILES: CC(C)(C)c1cc2c(c(C(C)(C)C)c1)O[Si](Cl)(c1ccccc1)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)N2c1ccccc1
• InChI: InChI=1S/C40H50ClNO2Si/c1-37(2,3)27-23-31(39(7,8)9)35-33(25-27)42(29-19-15-13-16-20-29)34-26-28(38(4,5)6)24-32(40(10,11)12)36(34)44-45(41,43-35)30-21-17-14-18-22-30/h13-26H,1-12H3
• InChIKey: FUPCJXDDMHKOCF-UHFFFAOYSA-N
• XLogP: 11.20
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.38
LogP ≤ 5	11.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3,7,9-tetratert-butyl-11-chloro-5,11-diphenylbenzo[d][1,3,6,2]benzodioxazasilocine?

The IUPAC name of 1,3,7,9-tetratert-butyl-11-chloro-5,11-diphenylbenzo[d][1,3,6,2]benzodioxazasilocine (CID 139093826) is 1,3,7,9-tetratert-butyl-11-chloro-5,11-diphenylbenzo[d][1,3,6,2]benzodioxazasilocine.

What is the SMILES notation for 1,3,7,9-tetratert-butyl-11-chloro-5,11-diphenylbenzo[d][1,3,6,2]benzodioxazasilocine?

The canonical SMILES for 1,3,7,9-tetratert-butyl-11-chloro-5,11-diphenylbenzo[d][1,3,6,2]benzodioxazasilocine is CC(C)(C)c1cc2c(c(C(C)(C)C)c1)O[Si](Cl)(c1ccccc1)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)N2c1ccccc1.

What is the InChIKey of 1,3,7,9-tetratert-butyl-11-chloro-5,11-diphenylbenzo[d][1,3,6,2]benzodioxazasilocine?

The InChIKey is FUPCJXDDMHKOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50ClNO2Si/c1-37(2,3)27-23-31(39(7,8)9)35-33(25-27)42(29-19-15-13-16-20-29)34-26-28(38(4,5)6)24-32(40(10,11)12)36(34)44-45(41,43-35)30-21-17-14-18-22-30/h13-26H,1-12H3.

What are the key properties of 1,3,7,9-tetratert-butyl-11-chloro-5,11-diphenylbenzo[d][1,3,6,2]benzodioxazasilocine?

1,3,7,9-tetratert-butyl-11-chloro-5,11-diphenylbenzo[d][1,3,6,2]benzodioxazasilocine has a molecular weight of 640.38 g/mol, XLogP of 11.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,7,9-tetratert-butyl-11-chloro-5,11-diphenylbenzo[d][1,3,6,2]benzodioxazasilocine is sourced from PubChem (CID 139093826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).