[9,9-dimethyl-7-[3-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]fluoren-2-yl]-trimethylsilane

C39H35N3Si — CID 177088154

About [9,9-dimethyl-7-[3-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]fluoren-2-yl]-trimethylsilane

[9,9-dimethyl-7-[3-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]fluoren-2-yl]-trimethylsilane (PubChem CID 177088154) has the molecular formula C39H35N3Si and a molecular weight of 578.85 g/mol. Its IUPAC name is [9,9-dimethyl-7-[3-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]fluoren-2-yl]-trimethylsilane.

Molecular Properties

• Compound Name: [9,9-dimethyl-7-[3-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]fluoren-2-yl]-trimethylsilane
• PubChem CID: 177088154
• Molecular Formula: C39H35N3Si
• Molecular Weight: 578.85 g/mol
• Exact Mass: 578.29
• IUPAC Name: [9,9-dimethyl-7-[3-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]fluoren-2-yl]-trimethylsilane
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)C(C)(C)c4cc([Si](C)(C)C)ccc4-5)c3)n2)c([2H])c1[2H]
• InChI: InChI=1S/C39H35N3Si/c1-39(2)34-24-29(19-21-32(34)33-22-20-31(25-35(33)39)43(3,4)5)28-17-12-18-30(23-28)38-41-36(26-13-8-6-9-14-26)40-37(42-38)27-15-10-7-11-16-27/h6-25H,1-5H3/i6D,8D,9D,13D,14D
• InChIKey: CSYQEIXTWUGSHR-WWWXGTGTSA-N
• XLogP: 9.39
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.85
LogP ≤ 5	9.39
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 [9,9-dimethyl-7-[3-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]fluoren-2-yl]-trimethylsilane?

The IUPAC name of [9,9-dimethyl-7-[3-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]fluoren-2-yl]-trimethylsilane (CID 177088154) is [9,9-dimethyl-7-[3-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]fluoren-2-yl]-trimethylsilane.

What is the SMILES notation for [9,9-dimethyl-7-[3-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]fluoren-2-yl]-trimethylsilane?

The canonical SMILES for [9,9-dimethyl-7-[3-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]fluoren-2-yl]-trimethylsilane is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)C(C)(C)c4cc([Si](C)(C)C)ccc4-5)c3)n2)c([2H])c1[2H].

What is the InChIKey of [9,9-dimethyl-7-[3-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]fluoren-2-yl]-trimethylsilane?

The InChIKey is CSYQEIXTWUGSHR-WWWXGTGTSA-N. The full InChI is InChI=1S/C39H35N3Si/c1-39(2)34-24-29(19-21-32(34)33-22-20-31(25-35(33)39)43(3,4)5)28-17-12-18-30(23-28)38-41-36(26-13-8-6-9-14-26)40-37(42-38)27-15-10-7-11-16-27/h6-25H,1-5H3/i6D,8D,9D,13D,14D.

What are the key properties of [9,9-dimethyl-7-[3-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]fluoren-2-yl]-trimethylsilane?

[9,9-dimethyl-7-[3-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]fluoren-2-yl]-trimethylsilane has a molecular weight of 578.85 g/mol, XLogP of 9.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [9,9-dimethyl-7-[3-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]fluoren-2-yl]-trimethylsilane is sourced from PubChem (CID 177088154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).