4-[6-dibenzofuran-2-yl-4-(3-phenylphenyl)dibenzothiophen-1-yl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine

C51H33N3OS — CID 156574860

About 4-[6-dibenzofuran-2-yl-4-(3-phenylphenyl)dibenzothiophen-1-yl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine

4-[6-dibenzofuran-2-yl-4-(3-phenylphenyl)dibenzothiophen-1-yl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine (PubChem CID 156574860) has the molecular formula C51H33N3OS and a molecular weight of 735.91 g/mol. Its IUPAC name is 4-[6-dibenzofuran-2-yl-4-(3-phenylphenyl)dibenzothiophen-1-yl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine.

Molecular Properties

• Compound Name: 4-[6-dibenzofuran-2-yl-4-(3-phenylphenyl)dibenzothiophen-1-yl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine
• PubChem CID: 156574860
• Molecular Formula: C51H33N3OS
• Molecular Weight: 735.91 g/mol
• Exact Mass: 735.23
• IUPAC Name: 4-[6-dibenzofuran-2-yl-4-(3-phenylphenyl)dibenzothiophen-1-yl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine
• SMILES: c1ccc(C2=NC(c3ccc(-c4cccc(-c5ccccc5)c4)c4sc5c(-c6ccc7oc8ccccc8c7c6)cccc5c34)=NC(c3ccccc3)N2)cc1
• InChI: InChI=1S/C51H33N3OS/c1-4-14-32(15-5-1)35-20-12-21-36(30-35)39-27-28-42(51-53-49(33-16-6-2-7-17-33)52-50(54-51)34-18-8-3-9-19-34)46-41-24-13-23-38(47(41)56-48(39)46)37-26-29-45-43(31-37)40-22-10-11-25-44(40)55-45/h1-31,49H,(H,52,53,54)
• InChIKey: LVBVXPDMVAWAHL-UHFFFAOYSA-N
• XLogP: 13.45
• TPSA: 49.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.91
LogP ≤ 5	13.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[6-dibenzofuran-2-yl-4-(3-phenylphenyl)dibenzothiophen-1-yl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine?

The IUPAC name of 4-[6-dibenzofuran-2-yl-4-(3-phenylphenyl)dibenzothiophen-1-yl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine (CID 156574860) is 4-[6-dibenzofuran-2-yl-4-(3-phenylphenyl)dibenzothiophen-1-yl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine.

What is the SMILES notation for 4-[6-dibenzofuran-2-yl-4-(3-phenylphenyl)dibenzothiophen-1-yl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine?

The canonical SMILES for 4-[6-dibenzofuran-2-yl-4-(3-phenylphenyl)dibenzothiophen-1-yl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine is c1ccc(C2=NC(c3ccc(-c4cccc(-c5ccccc5)c4)c4sc5c(-c6ccc7oc8ccccc8c7c6)cccc5c34)=NC(c3ccccc3)N2)cc1.

What is the InChIKey of 4-[6-dibenzofuran-2-yl-4-(3-phenylphenyl)dibenzothiophen-1-yl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine?

The InChIKey is LVBVXPDMVAWAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33N3OS/c1-4-14-32(15-5-1)35-20-12-21-36(30-35)39-27-28-42(51-53-49(33-16-6-2-7-17-33)52-50(54-51)34-18-8-3-9-19-34)46-41-24-13-23-38(47(41)56-48(39)46)37-26-29-45-43(31-37)40-22-10-11-25-44(40)55-45/h1-31,49H,(H,52,53,54).

What are the key properties of 4-[6-dibenzofuran-2-yl-4-(3-phenylphenyl)dibenzothiophen-1-yl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine?

4-[6-dibenzofuran-2-yl-4-(3-phenylphenyl)dibenzothiophen-1-yl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine has a molecular weight of 735.91 g/mol, XLogP of 13.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-dibenzofuran-2-yl-4-(3-phenylphenyl)dibenzothiophen-1-yl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine is sourced from PubChem (CID 156574860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).