2-(9-naphthalen-1-yldibenzofuran-4-yl)-4-(3-phenylphenyl)-6-[8-(2-phenylphenyl)dibenzothiophen-4-yl]-1,3,5-triazine

C61H37N3OS — CID 138519802

About 2-(9-naphthalen-1-yldibenzofuran-4-yl)-4-(3-phenylphenyl)-6-[8-(2-phenylphenyl)dibenzothiophen-4-yl]-1,3,5-triazine

2-(9-naphthalen-1-yldibenzofuran-4-yl)-4-(3-phenylphenyl)-6-[8-(2-phenylphenyl)dibenzothiophen-4-yl]-1,3,5-triazine (PubChem CID 138519802) has the molecular formula C61H37N3OS and a molecular weight of 860.05 g/mol. Its IUPAC name is 2-(9-naphthalen-1-yldibenzofuran-4-yl)-4-(3-phenylphenyl)-6-[8-(2-phenylphenyl)dibenzothiophen-4-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(9-naphthalen-1-yldibenzofuran-4-yl)-4-(3-phenylphenyl)-6-[8-(2-phenylphenyl)dibenzothiophen-4-yl]-1,3,5-triazine
• PubChem CID: 138519802
• Molecular Formula: C61H37N3OS
• Molecular Weight: 860.05 g/mol
• Exact Mass: 859.27
• IUPAC Name: 2-(9-naphthalen-1-yldibenzofuran-4-yl)-4-(3-phenylphenyl)-6-[8-(2-phenylphenyl)dibenzothiophen-4-yl]-1,3,5-triazine
• SMILES: c1ccc(-c2cccc(-c3nc(-c4cccc5c4oc4cccc(-c6cccc7ccccc67)c45)nc(-c4cccc5c4sc4ccc(-c6ccccc6-c6ccccc6)cc45)n3)c2)cc1
• InChI: InChI=1S/C61H37N3OS/c1-3-16-38(17-4-1)41-22-11-23-43(36-41)59-62-60(51-31-14-30-50-56-48(28-15-33-54(56)65-57(50)51)47-27-12-21-40-20-7-8-25-45(40)47)64-61(63-59)52-32-13-29-49-53-37-42(34-35-55(53)66-58(49)52)46-26-10-9-24-44(46)39-18-5-2-6-19-39/h1-37H
• InChIKey: UEYDHSMVGYOCGZ-UHFFFAOYSA-N
• XLogP: 16.96
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.05
LogP ≤ 5	16.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(9-naphthalen-1-yldibenzofuran-4-yl)-4-(3-phenylphenyl)-6-[8-(2-phenylphenyl)dibenzothiophen-4-yl]-1,3,5-triazine?

The IUPAC name of 2-(9-naphthalen-1-yldibenzofuran-4-yl)-4-(3-phenylphenyl)-6-[8-(2-phenylphenyl)dibenzothiophen-4-yl]-1,3,5-triazine (CID 138519802) is 2-(9-naphthalen-1-yldibenzofuran-4-yl)-4-(3-phenylphenyl)-6-[8-(2-phenylphenyl)dibenzothiophen-4-yl]-1,3,5-triazine.

What is the SMILES notation for 2-(9-naphthalen-1-yldibenzofuran-4-yl)-4-(3-phenylphenyl)-6-[8-(2-phenylphenyl)dibenzothiophen-4-yl]-1,3,5-triazine?

The canonical SMILES for 2-(9-naphthalen-1-yldibenzofuran-4-yl)-4-(3-phenylphenyl)-6-[8-(2-phenylphenyl)dibenzothiophen-4-yl]-1,3,5-triazine is c1ccc(-c2cccc(-c3nc(-c4cccc5c4oc4cccc(-c6cccc7ccccc67)c45)nc(-c4cccc5c4sc4ccc(-c6ccccc6-c6ccccc6)cc45)n3)c2)cc1.

What is the InChIKey of 2-(9-naphthalen-1-yldibenzofuran-4-yl)-4-(3-phenylphenyl)-6-[8-(2-phenylphenyl)dibenzothiophen-4-yl]-1,3,5-triazine?

The InChIKey is UEYDHSMVGYOCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H37N3OS/c1-3-16-38(17-4-1)41-22-11-23-43(36-41)59-62-60(51-31-14-30-50-56-48(28-15-33-54(56)65-57(50)51)47-27-12-21-40-20-7-8-25-45(40)47)64-61(63-59)52-32-13-29-49-53-37-42(34-35-55(53)66-58(49)52)46-26-10-9-24-44(46)39-18-5-2-6-19-39/h1-37H.

What are the key properties of 2-(9-naphthalen-1-yldibenzofuran-4-yl)-4-(3-phenylphenyl)-6-[8-(2-phenylphenyl)dibenzothiophen-4-yl]-1,3,5-triazine?

2-(9-naphthalen-1-yldibenzofuran-4-yl)-4-(3-phenylphenyl)-6-[8-(2-phenylphenyl)dibenzothiophen-4-yl]-1,3,5-triazine has a molecular weight of 860.05 g/mol, XLogP of 16.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9-naphthalen-1-yldibenzofuran-4-yl)-4-(3-phenylphenyl)-6-[8-(2-phenylphenyl)dibenzothiophen-4-yl]-1,3,5-triazine is sourced from PubChem (CID 138519802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).