1,3,5-tris(3-methoxysilyl-4-phenylbutyl)-1,3,5-triazinane-2,4,6-trione

C36H51N3O6Si3 — CID 123558463

IUPAC1,3,5-tris(3-methoxysilyl-4-phenylbutyl)-1,3,5-triazinane-2,4,6-trione
SMILESCO[SiH2]C(CCn1c(=O)n(CCC(Cc2ccccc2)[SiH2]OC)c(=O)n(CCC(Cc2ccccc2)[SiH2]OC)c1=O)Cc1ccccc1
InChIInChI=1S/C36H51N3O6Si3/c1-43-46-31(25-28-13-7-4-8-14-28)19-22-37-34(40)38(23-20-32(47-44-2)26-29-15-9-5-10-16-29)36(42)39(35(37)41)24-21-33(48-45-3)27-30-17-11-6-12-18-30/h4-18,31-33H,19-27,46-48H2,1-3H3
InChIKeyNLGZVURQWNQJBT-UHFFFAOYSA-N
MW706.08 g/mol
LogP2.63
Rot. Bonds21

About 1,3,5-tris(3-methoxysilyl-4-phenylbutyl)-1,3,5-triazinane-2,4,6-trione

1,3,5-tris(3-methoxysilyl-4-phenylbutyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 123558463) has the molecular formula C36H51N3O6Si3 and a molecular weight of 706.08 g/mol. Its IUPAC name is 1,3,5-tris(3-methoxysilyl-4-phenylbutyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris(3-methoxysilyl-4-phenylbutyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID123558463
Molecular FormulaC36H51N3O6Si3
Molecular Weight706.08 g/mol
Exact Mass705.31
IUPAC Name1,3,5-tris(3-methoxysilyl-4-phenylbutyl)-1,3,5-triazinane-2,4,6-trione
SMILESCO[SiH2]C(CCn1c(=O)n(CCC(Cc2ccccc2)[SiH2]OC)c(=O)n(CCC(Cc2ccccc2)[SiH2]OC)c1=O)Cc1ccccc1
InChIInChI=1S/C36H51N3O6Si3/c1-43-46-31(25-28-13-7-4-8-14-28)19-22-37-34(40)38(23-20-32(47-44-2)26-29-15-9-5-10-16-29)36(42)39(35(37)41)24-21-33(48-45-3)27-30-17-11-6-12-18-30/h4-18,31-33H,19-27,46-48H2,1-3H3
InChIKeyNLGZVURQWNQJBT-UHFFFAOYSA-N
XLogP2.63
TPSA93.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.08
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 1,3,5-tris(3-methoxysilyl-4-phenylbutyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris(3-methoxysilyl-4-phenylbutyl)-1,3,5-triazinane-2,4,6-trione (CID 123558463) is 1,3,5-tris(3-methoxysilyl-4-phenylbutyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris(3-methoxysilyl-4-phenylbutyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris(3-methoxysilyl-4-phenylbutyl)-1,3,5-triazinane-2,4,6-trione is CO[SiH2]C(CCn1c(=O)n(CCC(Cc2ccccc2)[SiH2]OC)c(=O)n(CCC(Cc2ccccc2)[SiH2]OC)c1=O)Cc1ccccc1.
What is the InChIKey of 1,3,5-tris(3-methoxysilyl-4-phenylbutyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is NLGZVURQWNQJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51N3O6Si3/c1-43-46-31(25-28-13-7-4-8-14-28)19-22-37-34(40)38(23-20-32(47-44-2)26-29-15-9-5-10-16-29)36(42)39(35(37)41)24-21-33(48-45-3)27-30-17-11-6-12-18-30/h4-18,31-33H,19-27,46-48H2,1-3H3.
What are the key properties of 1,3,5-tris(3-methoxysilyl-4-phenylbutyl)-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris(3-methoxysilyl-4-phenylbutyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 706.08 g/mol, XLogP of 2.63, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(3-methoxysilyl-4-phenylbutyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 123558463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).