5-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-N,N-dibenzylpyridin-2-amine

C36H52N2O4Si2 — CID 10897496

IUPAC5-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-N,N-dibenzylpyridin-2-amine
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](c3ccc(N(Cc4ccccc4)Cc4ccccc4)nc3)C[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C36H52N2O4Si2/c1-26(2)43(27(3)4)39-25-35-34(41-44(42-43,28(5)6)29(7)8)21-33(40-35)32-19-20-36(37-22-32)38(23-30-15-11-9-12-16-30)24-31-17-13-10-14-18-31/h9-20,22,26-29,33-35H,21,23-25H2,1-8H3/t33-,34+,35-/m1/s1
InChIKeyCPWAOPAQSVHVEK-GVBYMILNSA-N
MW632.99 g/mol
LogP9.07
Rot. Bonds10

About 5-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-N,N-dibenzylpyridin-2-amine

5-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-N,N-dibenzylpyridin-2-amine (PubChem CID 10897496) has the molecular formula C36H52N2O4Si2 and a molecular weight of 632.99 g/mol. Its IUPAC name is 5-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-N,N-dibenzylpyridin-2-amine.

Molecular Properties

Compound Name5-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-N,N-dibenzylpyridin-2-amine
PubChem CID10897496
Molecular FormulaC36H52N2O4Si2
Molecular Weight632.99 g/mol
Exact Mass632.35
IUPAC Name5-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-N,N-dibenzylpyridin-2-amine
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](c3ccc(N(Cc4ccccc4)Cc4ccccc4)nc3)C[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C36H52N2O4Si2/c1-26(2)43(27(3)4)39-25-35-34(41-44(42-43,28(5)6)29(7)8)21-33(40-35)32-19-20-36(37-22-32)38(23-30-15-11-9-12-16-30)24-31-17-13-10-14-18-31/h9-20,22,26-29,33-35H,21,23-25H2,1-8H3/t33-,34+,35-/m1/s1
InChIKeyCPWAOPAQSVHVEK-GVBYMILNSA-N
XLogP9.07
TPSA53.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.99
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-N,N-dibenzylpyridin-2-amine?
The IUPAC name of 5-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-N,N-dibenzylpyridin-2-amine (CID 10897496) is 5-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-N,N-dibenzylpyridin-2-amine.
What is the SMILES notation for 5-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-N,N-dibenzylpyridin-2-amine?
The canonical SMILES for 5-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-N,N-dibenzylpyridin-2-amine is CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](c3ccc(N(Cc4ccccc4)Cc4ccccc4)nc3)C[C@@H]2O[Si](C(C)C)(C(C)C)O1.
What is the InChIKey of 5-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-N,N-dibenzylpyridin-2-amine?
The InChIKey is CPWAOPAQSVHVEK-GVBYMILNSA-N. The full InChI is InChI=1S/C36H52N2O4Si2/c1-26(2)43(27(3)4)39-25-35-34(41-44(42-43,28(5)6)29(7)8)21-33(40-35)32-19-20-36(37-22-32)38(23-30-15-11-9-12-16-30)24-31-17-13-10-14-18-31/h9-20,22,26-29,33-35H,21,23-25H2,1-8H3/t33-,34+,35-/m1/s1.
What are the key properties of 5-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-N,N-dibenzylpyridin-2-amine?
5-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-N,N-dibenzylpyridin-2-amine has a molecular weight of 632.99 g/mol, XLogP of 9.07, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-N,N-dibenzylpyridin-2-amine is sourced from PubChem (CID 10897496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).