[4-[4-dibenzothiophen-3-yl-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-trimethylsilane

C45H37N3SSi — CID 177088299

About [4-[4-dibenzothiophen-3-yl-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-trimethylsilane

[4-[4-dibenzothiophen-3-yl-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-trimethylsilane (PubChem CID 177088299) has the molecular formula C45H37N3SSi and a molecular weight of 679.97 g/mol. Its IUPAC name is [4-[4-dibenzothiophen-3-yl-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-trimethylsilane.

Molecular Properties

• Compound Name: [4-[4-dibenzothiophen-3-yl-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-trimethylsilane
• PubChem CID: 177088299
• Molecular Formula: C45H37N3SSi
• Molecular Weight: 679.97 g/mol
• Exact Mass: 679.25
• IUPAC Name: [4-[4-dibenzothiophen-3-yl-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-trimethylsilane
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3cccc(-c4nc(-c5ccc([Si](C)(C)C)cc5)nc(-c5ccc6c(c5)sc5ccccc56)n4)c3)cc21
• InChI: InChI=1S/C45H37N3SSi/c1-45(2)38-15-8-6-13-34(38)35-23-19-30(26-39(35)45)29-11-10-12-31(25-29)43-46-42(28-17-21-33(22-18-28)50(3,4)5)47-44(48-43)32-20-24-37-36-14-7-9-16-40(36)49-41(37)27-32/h6-27H,1-5H3
• InChIKey: VNIIXYXSGSEPKN-UHFFFAOYSA-N
• XLogP: 11.76
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.97
LogP ≤ 5	11.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-dibenzothiophen-3-yl-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-trimethylsilane?

The IUPAC name of [4-[4-dibenzothiophen-3-yl-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-trimethylsilane (CID 177088299) is [4-[4-dibenzothiophen-3-yl-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-trimethylsilane.

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

The canonical SMILES for [4-[4-dibenzothiophen-3-yl-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-trimethylsilane is CC1(C)c2ccccc2-c2ccc(-c3cccc(-c4nc(-c5ccc([Si](C)(C)C)cc5)nc(-c5ccc6c(c5)sc5ccccc56)n4)c3)cc21.

What is the InChIKey of [4-[4-dibenzothiophen-3-yl-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-trimethylsilane?

The InChIKey is VNIIXYXSGSEPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H37N3SSi/c1-45(2)38-15-8-6-13-34(38)35-23-19-30(26-39(35)45)29-11-10-12-31(25-29)43-46-42(28-17-21-33(22-18-28)50(3,4)5)47-44(48-43)32-20-24-37-36-14-7-9-16-40(36)49-41(37)27-32/h6-27H,1-5H3.

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

[4-[4-dibenzothiophen-3-yl-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-trimethylsilane has a molecular weight of 679.97 g/mol, XLogP of 11.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-dibenzothiophen-3-yl-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-trimethylsilane is sourced from PubChem (CID 177088299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).