3,3,5,5,7,7-hexakis-phenyl-4,6-dioxa-13-aza-5-silabicyclo[7.3.1]trideca-1(13),9,11-triene

C45H37NO2Si — CID 15878688

IUPAC3,3,5,5,7,7-hexakis-phenyl-4,6-dioxa-13-aza-5-silabicyclo[7.3.1]trideca-1(13),9,11-triene
SMILESc1ccc(C2(c3ccccc3)Cc3cccc(n3)CC(c3ccccc3)(c3ccccc3)O[Si](c3ccccc3)(c3ccccc3)O2)cc1
InChIInChI=1S/C45H37NO2Si/c1-7-20-36(21-8-1)44(37-22-9-2-10-23-37)34-40-28-19-29-41(46-40)35-45(38-24-11-3-12-25-38,39-26-13-4-14-27-39)48-49(47-44,42-30-15-5-16-31-42)43-32-17-6-18-33-43/h1-33H,34-35H2
InChIKeyZGIHJZPWAZOLRJ-UHFFFAOYSA-N
MW651.88 g/mol
LogP8.36
Rot. Bonds6

About 3,3,5,5,7,7-hexakis-phenyl-4,6-dioxa-13-aza-5-silabicyclo[7.3.1]trideca-1(13),9,11-triene

3,3,5,5,7,7-hexakis-phenyl-4,6-dioxa-13-aza-5-silabicyclo[7.3.1]trideca-1(13),9,11-triene (PubChem CID 15878688) has the molecular formula C45H37NO2Si and a molecular weight of 651.88 g/mol. Its IUPAC name is 3,3,5,5,7,7-hexakis-phenyl-4,6-dioxa-13-aza-5-silabicyclo[7.3.1]trideca-1(13),9,11-triene.

Molecular Properties

Compound Name3,3,5,5,7,7-hexakis-phenyl-4,6-dioxa-13-aza-5-silabicyclo[7.3.1]trideca-1(13),9,11-triene
PubChem CID15878688
Molecular FormulaC45H37NO2Si
Molecular Weight651.88 g/mol
Exact Mass651.26
IUPAC Name3,3,5,5,7,7-hexakis-phenyl-4,6-dioxa-13-aza-5-silabicyclo[7.3.1]trideca-1(13),9,11-triene
SMILESc1ccc(C2(c3ccccc3)Cc3cccc(n3)CC(c3ccccc3)(c3ccccc3)O[Si](c3ccccc3)(c3ccccc3)O2)cc1
InChIInChI=1S/C45H37NO2Si/c1-7-20-36(21-8-1)44(37-22-9-2-10-23-37)34-40-28-19-29-41(46-40)35-45(38-24-11-3-12-25-38,39-26-13-4-14-27-39)48-49(47-44,42-30-15-5-16-31-42)43-32-17-6-18-33-43/h1-33H,34-35H2
InChIKeyZGIHJZPWAZOLRJ-UHFFFAOYSA-N
XLogP8.36
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.88
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3,3,5,5,7,7-hexakis-phenyl-4,6-dioxa-13-aza-5-silabicyclo[7.3.1]trideca-1(13),9,11-triene?
The IUPAC name of 3,3,5,5,7,7-hexakis-phenyl-4,6-dioxa-13-aza-5-silabicyclo[7.3.1]trideca-1(13),9,11-triene (CID 15878688) is 3,3,5,5,7,7-hexakis-phenyl-4,6-dioxa-13-aza-5-silabicyclo[7.3.1]trideca-1(13),9,11-triene.
What is the SMILES notation for 3,3,5,5,7,7-hexakis-phenyl-4,6-dioxa-13-aza-5-silabicyclo[7.3.1]trideca-1(13),9,11-triene?
The canonical SMILES for 3,3,5,5,7,7-hexakis-phenyl-4,6-dioxa-13-aza-5-silabicyclo[7.3.1]trideca-1(13),9,11-triene is c1ccc(C2(c3ccccc3)Cc3cccc(n3)CC(c3ccccc3)(c3ccccc3)O[Si](c3ccccc3)(c3ccccc3)O2)cc1.
What is the InChIKey of 3,3,5,5,7,7-hexakis-phenyl-4,6-dioxa-13-aza-5-silabicyclo[7.3.1]trideca-1(13),9,11-triene?
The InChIKey is ZGIHJZPWAZOLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H37NO2Si/c1-7-20-36(21-8-1)44(37-22-9-2-10-23-37)34-40-28-19-29-41(46-40)35-45(38-24-11-3-12-25-38,39-26-13-4-14-27-39)48-49(47-44,42-30-15-5-16-31-42)43-32-17-6-18-33-43/h1-33H,34-35H2.
What are the key properties of 3,3,5,5,7,7-hexakis-phenyl-4,6-dioxa-13-aza-5-silabicyclo[7.3.1]trideca-1(13),9,11-triene?
3,3,5,5,7,7-hexakis-phenyl-4,6-dioxa-13-aza-5-silabicyclo[7.3.1]trideca-1(13),9,11-triene has a molecular weight of 651.88 g/mol, XLogP of 8.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5,5,7,7-hexakis-phenyl-4,6-dioxa-13-aza-5-silabicyclo[7.3.1]trideca-1(13),9,11-triene is sourced from PubChem (CID 15878688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).