tert-butyl 5,5,7,7,15,15,17,17-octamethyl-6,16-dioxa-21-aza-5,7,15,17-tetrasilahexacyclo[9.9.1.02,10.04,8.012,20.014,18]henicosa-2,4(8),9,12,14(18),19-hexaene-21-carboxylate

C27H39NO4Si4 — CID 134865800

IUPACtert-butyl 5,5,7,7,15,15,17,17-octamethyl-6,16-dioxa-21-aza-5,7,15,17-tetrasilahexacyclo[9.9.1.02,10.04,8.012,20.014,18]henicosa-2,4(8),9,12,14(18),19-hexaene-21-carboxylate
SMILESCC(C)(C)OC(=O)N1C2c3cc4c(cc3C1c1cc3c(cc12)[Si](C)(C)O[Si]3(C)C)[Si](C)(C)O[Si]4(C)C
InChIInChI=1S/C27H39NO4Si4/c1-27(2,3)30-26(29)28-24-16-12-20-21(34(6,7)31-33(20,4)5)13-17(16)25(28)19-15-23-22(14-18(19)24)35(8,9)32-36(23,10)11/h12-15,24-25H,1-11H3
InChIKeyVZFSMDZHSNWLQA-UHFFFAOYSA-N
MW553.96 g/mol
LogP4.14
Rot. Bonds

About tert-butyl 5,5,7,7,15,15,17,17-octamethyl-6,16-dioxa-21-aza-5,7,15,17-tetrasilahexacyclo[9.9.1.02,10.04,8.012,20.014,18]henicosa-2,4(8),9,12,14(18),19-hexaene-21-carboxylate

tert-butyl 5,5,7,7,15,15,17,17-octamethyl-6,16-dioxa-21-aza-5,7,15,17-tetrasilahexacyclo[9.9.1.02,10.04,8.012,20.014,18]henicosa-2,4(8),9,12,14(18),19-hexaene-21-carboxylate (PubChem CID 134865800) has the molecular formula C27H39NO4Si4 and a molecular weight of 553.96 g/mol. Its IUPAC name is tert-butyl 5,5,7,7,15,15,17,17-octamethyl-6,16-dioxa-21-aza-5,7,15,17-tetrasilahexacyclo[9.9.1.02,10.04,8.012,20.014,18]henicosa-2,4(8),9,12,14(18),19-hexaene-21-carboxylate.

Molecular Properties

Compound Nametert-butyl 5,5,7,7,15,15,17,17-octamethyl-6,16-dioxa-21-aza-5,7,15,17-tetrasilahexacyclo[9.9.1.02,10.04,8.012,20.014,18]henicosa-2,4(8),9,12,14(18),19-hexaene-21-carboxylate
PubChem CID134865800
Molecular FormulaC27H39NO4Si4
Molecular Weight553.96 g/mol
Exact Mass553.20
IUPAC Nametert-butyl 5,5,7,7,15,15,17,17-octamethyl-6,16-dioxa-21-aza-5,7,15,17-tetrasilahexacyclo[9.9.1.02,10.04,8.012,20.014,18]henicosa-2,4(8),9,12,14(18),19-hexaene-21-carboxylate
SMILESCC(C)(C)OC(=O)N1C2c3cc4c(cc3C1c1cc3c(cc12)[Si](C)(C)O[Si]3(C)C)[Si](C)(C)O[Si]4(C)C
InChIInChI=1S/C27H39NO4Si4/c1-27(2,3)30-26(29)28-24-16-12-20-21(34(6,7)31-33(20,4)5)13-17(16)25(28)19-15-23-22(14-18(19)24)35(8,9)32-36(23,10)11/h12-15,24-25H,1-11H3
InChIKeyVZFSMDZHSNWLQA-UHFFFAOYSA-N
XLogP4.14
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.96
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 5,5,7,7,15,15,17,17-octamethyl-6,16-dioxa-21-aza-5,7,15,17-tetrasilahexacyclo[9.9.1.02,10.04,8.012,20.014,18]henicosa-2,4(8),9,12,14(18),19-hexaene-21-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5,5,7,7,15,15,17,17-octamethyl-6,16-dioxa-21-aza-5,7,15,17-tetrasilahexacyclo[9.9.1.02,10.04,8.012,20.014,18]henicosa-2,4(8),9,12,14(18),19-hexaene-21-carboxylate?
The IUPAC name of tert-butyl 5,5,7,7,15,15,17,17-octamethyl-6,16-dioxa-21-aza-5,7,15,17-tetrasilahexacyclo[9.9.1.02,10.04,8.012,20.014,18]henicosa-2,4(8),9,12,14(18),19-hexaene-21-carboxylate (CID 134865800) is tert-butyl 5,5,7,7,15,15,17,17-octamethyl-6,16-dioxa-21-aza-5,7,15,17-tetrasilahexacyclo[9.9.1.02,10.04,8.012,20.014,18]henicosa-2,4(8),9,12,14(18),19-hexaene-21-carboxylate.
What is the SMILES notation for tert-butyl 5,5,7,7,15,15,17,17-octamethyl-6,16-dioxa-21-aza-5,7,15,17-tetrasilahexacyclo[9.9.1.02,10.04,8.012,20.014,18]henicosa-2,4(8),9,12,14(18),19-hexaene-21-carboxylate?
The canonical SMILES for tert-butyl 5,5,7,7,15,15,17,17-octamethyl-6,16-dioxa-21-aza-5,7,15,17-tetrasilahexacyclo[9.9.1.02,10.04,8.012,20.014,18]henicosa-2,4(8),9,12,14(18),19-hexaene-21-carboxylate is CC(C)(C)OC(=O)N1C2c3cc4c(cc3C1c1cc3c(cc12)[Si](C)(C)O[Si]3(C)C)[Si](C)(C)O[Si]4(C)C.
What is the InChIKey of tert-butyl 5,5,7,7,15,15,17,17-octamethyl-6,16-dioxa-21-aza-5,7,15,17-tetrasilahexacyclo[9.9.1.02,10.04,8.012,20.014,18]henicosa-2,4(8),9,12,14(18),19-hexaene-21-carboxylate?
The InChIKey is VZFSMDZHSNWLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO4Si4/c1-27(2,3)30-26(29)28-24-16-12-20-21(34(6,7)31-33(20,4)5)13-17(16)25(28)19-15-23-22(14-18(19)24)35(8,9)32-36(23,10)11/h12-15,24-25H,1-11H3.
What are the key properties of tert-butyl 5,5,7,7,15,15,17,17-octamethyl-6,16-dioxa-21-aza-5,7,15,17-tetrasilahexacyclo[9.9.1.02,10.04,8.012,20.014,18]henicosa-2,4(8),9,12,14(18),19-hexaene-21-carboxylate?
tert-butyl 5,5,7,7,15,15,17,17-octamethyl-6,16-dioxa-21-aza-5,7,15,17-tetrasilahexacyclo[9.9.1.02,10.04,8.012,20.014,18]henicosa-2,4(8),9,12,14(18),19-hexaene-21-carboxylate has a molecular weight of 553.96 g/mol, XLogP of 4.14, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5,5,7,7,15,15,17,17-octamethyl-6,16-dioxa-21-aza-5,7,15,17-tetrasilahexacyclo[9.9.1.02,10.04,8.012,20.014,18]henicosa-2,4(8),9,12,14(18),19-hexaene-21-carboxylate is sourced from PubChem (CID 134865800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).