2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

C55H33N5OS — CID 148520019

About 2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 148520019) has the molecular formula C55H33N5OS and a molecular weight of 811.97 g/mol. Its IUPAC name is 2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 148520019
• Molecular Formula: C55H33N5OS
• Molecular Weight: 811.97 g/mol
• Exact Mass: 811.24
• IUPAC Name: 2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(-c2cccc(-c3nc(-c4cccc(-c5cccc6c5oc5cccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c56)c4)nc4c3sc3ccccc34)c2)cc1
• InChI: InChI=1S/C55H33N5OS/c1-4-16-34(17-5-1)37-22-12-24-39(32-37)48-51-49(42-26-10-11-31-46(42)62-51)57-54(56-48)40-25-13-23-38(33-40)41-27-14-28-43-47-44(29-15-30-45(47)61-50(41)43)55-59-52(35-18-6-2-7-19-35)58-53(60-55)36-20-8-3-9-21-36/h1-33H
• InChIKey: MOFJTBKNRRKZPK-UHFFFAOYSA-N
• XLogP: 14.60
• TPSA: 77.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.97
LogP ≤ 5	14.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 148520019) is 2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2cccc(-c3nc(-c4cccc(-c5cccc6c5oc5cccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c56)c4)nc4c3sc3ccccc34)c2)cc1.

What is the InChIKey of 2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is MOFJTBKNRRKZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33N5OS/c1-4-16-34(17-5-1)37-22-12-24-39(32-37)48-51-49(42-26-10-11-31-46(42)62-51)57-54(56-48)40-25-13-23-38(33-40)41-27-14-28-43-47-44(29-15-30-45(47)61-50(41)43)55-59-52(35-18-6-2-7-19-35)58-53(60-55)36-20-8-3-9-21-36/h1-33H.

What are the key properties of 2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 811.97 g/mol, XLogP of 14.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 148520019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).