1-[(6aR,8R,9aS)-2,2,4,4-tetraphenyl-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-1,3,5-triazin-2-one

C32H30N4O4SSi2 — CID 155642239

IUPAC1-[(6aR,8R,9aS)-2,2,4,4-tetraphenyl-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-1,3,5-triazin-2-one
SMILESNc1ncn([C@H]2C[C@@H]3O[Si](c4ccccc4)(c4ccccc4)O[Si](c4ccccc4)(c4ccccc4)OC[C@H]3S2)c(=O)n1
InChIInChI=1S/C32H30N4O4SSi2/c33-31-34-23-36(32(37)35-31)30-21-28-29(41-30)22-38-42(24-13-5-1-6-14-24,25-15-7-2-8-16-25)40-43(39-28,26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-20,23,28-30H,21-22H2,(H2,33,35,37)/t28-,29+,30+/m0/s1
InChIKeyUOBRIDRQWFVVCR-FRXPANAUSA-N
MW622.86 g/mol
LogP2.17
Rot. Bonds5

About 1-[(6aR,8R,9aS)-2,2,4,4-tetraphenyl-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-1,3,5-triazin-2-one

1-[(6aR,8R,9aS)-2,2,4,4-tetraphenyl-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-1,3,5-triazin-2-one (PubChem CID 155642239) has the molecular formula C32H30N4O4SSi2 and a molecular weight of 622.86 g/mol. Its IUPAC name is 1-[(6aR,8R,9aS)-2,2,4,4-tetraphenyl-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-1,3,5-triazin-2-one.

Molecular Properties

Compound Name1-[(6aR,8R,9aS)-2,2,4,4-tetraphenyl-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-1,3,5-triazin-2-one
PubChem CID155642239
Molecular FormulaC32H30N4O4SSi2
Molecular Weight622.86 g/mol
Exact Mass622.15
IUPAC Name1-[(6aR,8R,9aS)-2,2,4,4-tetraphenyl-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-1,3,5-triazin-2-one
SMILESNc1ncn([C@H]2C[C@@H]3O[Si](c4ccccc4)(c4ccccc4)O[Si](c4ccccc4)(c4ccccc4)OC[C@H]3S2)c(=O)n1
InChIInChI=1S/C32H30N4O4SSi2/c33-31-34-23-36(32(37)35-31)30-21-28-29(41-30)22-38-42(24-13-5-1-6-14-24,25-15-7-2-8-16-25)40-43(39-28,26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-20,23,28-30H,21-22H2,(H2,33,35,37)/t28-,29+,30+/m0/s1
InChIKeyUOBRIDRQWFVVCR-FRXPANAUSA-N
XLogP2.17
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.86
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[(6aR,8R,9aS)-2,2,4,4-tetraphenyl-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-1,3,5-triazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(6aR,8R,9aS)-2,2,4,4-tetraphenyl-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-1,3,5-triazin-2-one?
The IUPAC name of 1-[(6aR,8R,9aS)-2,2,4,4-tetraphenyl-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-1,3,5-triazin-2-one (CID 155642239) is 1-[(6aR,8R,9aS)-2,2,4,4-tetraphenyl-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-1,3,5-triazin-2-one.
What is the SMILES notation for 1-[(6aR,8R,9aS)-2,2,4,4-tetraphenyl-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-1,3,5-triazin-2-one?
The canonical SMILES for 1-[(6aR,8R,9aS)-2,2,4,4-tetraphenyl-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-1,3,5-triazin-2-one is Nc1ncn([C@H]2C[C@@H]3O[Si](c4ccccc4)(c4ccccc4)O[Si](c4ccccc4)(c4ccccc4)OC[C@H]3S2)c(=O)n1.
What is the InChIKey of 1-[(6aR,8R,9aS)-2,2,4,4-tetraphenyl-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-1,3,5-triazin-2-one?
The InChIKey is UOBRIDRQWFVVCR-FRXPANAUSA-N. The full InChI is InChI=1S/C32H30N4O4SSi2/c33-31-34-23-36(32(37)35-31)30-21-28-29(41-30)22-38-42(24-13-5-1-6-14-24,25-15-7-2-8-16-25)40-43(39-28,26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-20,23,28-30H,21-22H2,(H2,33,35,37)/t28-,29+,30+/m0/s1.
What are the key properties of 1-[(6aR,8R,9aS)-2,2,4,4-tetraphenyl-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-1,3,5-triazin-2-one?
1-[(6aR,8R,9aS)-2,2,4,4-tetraphenyl-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-1,3,5-triazin-2-one has a molecular weight of 622.86 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6aR,8R,9aS)-2,2,4,4-tetraphenyl-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-1,3,5-triazin-2-one is sourced from PubChem (CID 155642239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).