[2-[3-[3-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-trimethylsilane

C40H33N3Si — CID 176645479

About [2-[3-[3-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-trimethylsilane

[2-[3-[3-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-trimethylsilane (PubChem CID 176645479) has the molecular formula C40H33N3Si and a molecular weight of 590.85 g/mol. Its IUPAC name is [2-[3-[3-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-trimethylsilane.

Molecular Properties

• Compound Name: [2-[3-[3-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-trimethylsilane
• PubChem CID: 176645479
• Molecular Formula: C40H33N3Si
• Molecular Weight: 590.85 g/mol
• Exact Mass: 590.29
• IUPAC Name: [2-[3-[3-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-trimethylsilane
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3nc(-c4ccccc4)nc(-c4cccc(-c5cccc(-c6ccccc6[Si](C)(C)C)c5)c4)n3)c([2H])c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C40H33N3Si/c1-44(2,3)37-25-10-9-23-35(37)32-20-11-18-30(26-32)31-19-12-21-33(27-31)39-41-38(29-15-5-4-6-16-29)42-40(43-39)36-24-13-17-28-14-7-8-22-34(28)36/h4-27H,1-3H3/i7D,8D,13D,14D,17D,22D,24D
• InChIKey: QFEJWELSKLJEKS-RBIIWGNISA-N
• XLogP: 9.90
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.85
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[3-[3-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-trimethylsilane?

The IUPAC name of [2-[3-[3-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-trimethylsilane (CID 176645479) is [2-[3-[3-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-trimethylsilane.

What is the SMILES notation for [2-[3-[3-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-trimethylsilane?

The canonical SMILES for [2-[3-[3-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-trimethylsilane is [2H]c1c([2H])c([2H])c2c(-c3nc(-c4ccccc4)nc(-c4cccc(-c5cccc(-c6ccccc6[Si](C)(C)C)c5)c4)n3)c([2H])c([2H])c([2H])c2c1[2H].

What is the InChIKey of [2-[3-[3-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-trimethylsilane?

The InChIKey is QFEJWELSKLJEKS-RBIIWGNISA-N. The full InChI is InChI=1S/C40H33N3Si/c1-44(2,3)37-25-10-9-23-35(37)32-20-11-18-30(26-32)31-19-12-21-33(27-31)39-41-38(29-15-5-4-6-16-29)42-40(43-39)36-24-13-17-28-14-7-8-22-34(28)36/h4-27H,1-3H3/i7D,8D,13D,14D,17D,22D,24D.

What are the key properties of [2-[3-[3-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-trimethylsilane?

[2-[3-[3-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-trimethylsilane has a molecular weight of 590.85 g/mol, XLogP of 9.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[3-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-trimethylsilane is sourced from PubChem (CID 176645479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).