(2,2-diethyl-1,3,6,2-dioxazasilocan-6-yl)-[2,4,5-tris(2,2-diethyl-1,3,6,2-dioxazasilocane-6-carbonyl)phenyl]methanone

C42H74N4O12Si4 — CID 160528749

IUPAC(2,2-diethyl-1,3,6,2-dioxazasilocan-6-yl)-[2,4,5-tris(2,2-diethyl-1,3,6,2-dioxazasilocane-6-carbonyl)phenyl]methanone
SMILESCC[Si]1(CC)OCCN(C(=O)c2cc(C(=O)N3CCO[Si](CC)(CC)OCC3)c(C(=O)N3CCO[Si](CC)(CC)OCC3)cc2C(=O)N2CCO[Si](CC)(CC)OCC2)CCO1
InChIInChI=1S/C42H74N4O12Si4/c1-9-59(10-2)51-25-17-43(18-26-52-59)39(47)35-33-37(41(49)45-21-29-55-61(13-5,14-6)56-30-22-45)38(42(50)46-23-31-57-62(15-7,16-8)58-32-24-46)34-36(35)40(48)44-19-27-53-60(11-3,12-4)54-28-20-44/h33-34H,9-32H2,1-8H3
InChIKeyJIUHISFFZHHENQ-UHFFFAOYSA-N
MW939.41 g/mol
LogP5.57
Rot. Bonds12

About (2,2-diethyl-1,3,6,2-dioxazasilocan-6-yl)-[2,4,5-tris(2,2-diethyl-1,3,6,2-dioxazasilocane-6-carbonyl)phenyl]methanone

(2,2-diethyl-1,3,6,2-dioxazasilocan-6-yl)-[2,4,5-tris(2,2-diethyl-1,3,6,2-dioxazasilocane-6-carbonyl)phenyl]methanone (PubChem CID 160528749) has the molecular formula C42H74N4O12Si4 and a molecular weight of 939.41 g/mol. Its IUPAC name is (2,2-diethyl-1,3,6,2-dioxazasilocan-6-yl)-[2,4,5-tris(2,2-diethyl-1,3,6,2-dioxazasilocane-6-carbonyl)phenyl]methanone.

Molecular Properties

Compound Name(2,2-diethyl-1,3,6,2-dioxazasilocan-6-yl)-[2,4,5-tris(2,2-diethyl-1,3,6,2-dioxazasilocane-6-carbonyl)phenyl]methanone
PubChem CID160528749
Molecular FormulaC42H74N4O12Si4
Molecular Weight939.41 g/mol
Exact Mass938.44
IUPAC Name(2,2-diethyl-1,3,6,2-dioxazasilocan-6-yl)-[2,4,5-tris(2,2-diethyl-1,3,6,2-dioxazasilocane-6-carbonyl)phenyl]methanone
SMILESCC[Si]1(CC)OCCN(C(=O)c2cc(C(=O)N3CCO[Si](CC)(CC)OCC3)c(C(=O)N3CCO[Si](CC)(CC)OCC3)cc2C(=O)N2CCO[Si](CC)(CC)OCC2)CCO1
InChIInChI=1S/C42H74N4O12Si4/c1-9-59(10-2)51-25-17-43(18-26-52-59)39(47)35-33-37(41(49)45-21-29-55-61(13-5,14-6)56-30-22-45)38(42(50)46-23-31-57-62(15-7,16-8)58-32-24-46)34-36(35)40(48)44-19-27-53-60(11-3,12-4)54-28-20-44/h33-34H,9-32H2,1-8H3
InChIKeyJIUHISFFZHHENQ-UHFFFAOYSA-N
XLogP5.57
TPSA155.08 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.41
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2,2-diethyl-1,3,6,2-dioxazasilocan-6-yl)-[2,4,5-tris(2,2-diethyl-1,3,6,2-dioxazasilocane-6-carbonyl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,2-diethyl-1,3,6,2-dioxazasilocan-6-yl)-[2,4,5-tris(2,2-diethyl-1,3,6,2-dioxazasilocane-6-carbonyl)phenyl]methanone?
The IUPAC name of (2,2-diethyl-1,3,6,2-dioxazasilocan-6-yl)-[2,4,5-tris(2,2-diethyl-1,3,6,2-dioxazasilocane-6-carbonyl)phenyl]methanone (CID 160528749) is (2,2-diethyl-1,3,6,2-dioxazasilocan-6-yl)-[2,4,5-tris(2,2-diethyl-1,3,6,2-dioxazasilocane-6-carbonyl)phenyl]methanone.
What is the SMILES notation for (2,2-diethyl-1,3,6,2-dioxazasilocan-6-yl)-[2,4,5-tris(2,2-diethyl-1,3,6,2-dioxazasilocane-6-carbonyl)phenyl]methanone?
The canonical SMILES for (2,2-diethyl-1,3,6,2-dioxazasilocan-6-yl)-[2,4,5-tris(2,2-diethyl-1,3,6,2-dioxazasilocane-6-carbonyl)phenyl]methanone is CC[Si]1(CC)OCCN(C(=O)c2cc(C(=O)N3CCO[Si](CC)(CC)OCC3)c(C(=O)N3CCO[Si](CC)(CC)OCC3)cc2C(=O)N2CCO[Si](CC)(CC)OCC2)CCO1.
What is the InChIKey of (2,2-diethyl-1,3,6,2-dioxazasilocan-6-yl)-[2,4,5-tris(2,2-diethyl-1,3,6,2-dioxazasilocane-6-carbonyl)phenyl]methanone?
The InChIKey is JIUHISFFZHHENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H74N4O12Si4/c1-9-59(10-2)51-25-17-43(18-26-52-59)39(47)35-33-37(41(49)45-21-29-55-61(13-5,14-6)56-30-22-45)38(42(50)46-23-31-57-62(15-7,16-8)58-32-24-46)34-36(35)40(48)44-19-27-53-60(11-3,12-4)54-28-20-44/h33-34H,9-32H2,1-8H3.
What are the key properties of (2,2-diethyl-1,3,6,2-dioxazasilocan-6-yl)-[2,4,5-tris(2,2-diethyl-1,3,6,2-dioxazasilocane-6-carbonyl)phenyl]methanone?
(2,2-diethyl-1,3,6,2-dioxazasilocan-6-yl)-[2,4,5-tris(2,2-diethyl-1,3,6,2-dioxazasilocane-6-carbonyl)phenyl]methanone has a molecular weight of 939.41 g/mol, XLogP of 5.57, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-diethyl-1,3,6,2-dioxazasilocan-6-yl)-[2,4,5-tris(2,2-diethyl-1,3,6,2-dioxazasilocane-6-carbonyl)phenyl]methanone is sourced from PubChem (CID 160528749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).