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

C52H33N5OS — CID 149315249

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

4-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-(9,9-dimethylfluoren-1-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 149315249) has the molecular formula C52H33N5OS and a molecular weight of 775.94 g/mol. Its IUPAC name is 4-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-(9,9-dimethylfluoren-1-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-(9,9-dimethylfluoren-1-yl)-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 149315249
• Molecular Formula: C52H33N5OS
• Molecular Weight: 775.94 g/mol
• Exact Mass: 775.24
• IUPAC Name: 4-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-(9,9-dimethylfluoren-1-yl)-[1]benzofuro[3,2-d]pyrimidine
• SMILES: CC1(C)c2ccccc2-c2cccc(-c3nc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6cccc7c6sc6ccccc67)n5)cc4)c4oc5ccccc5c4n3)c21
• InChI: InChI=1S/C52H33N5OS/c1-52(2)40-23-9-6-16-33(40)35-19-12-21-38(43(35)52)50-53-44(46-45(54-50)37-18-7-10-24-41(37)58-46)30-26-28-32(29-27-30)49-55-48(31-14-4-3-5-15-31)56-51(57-49)39-22-13-20-36-34-17-8-11-25-42(34)59-47(36)39/h3-29H,1-2H3
• InChIKey: XZJLFJVRJYENBZ-UHFFFAOYSA-N
• XLogP: 13.57
• TPSA: 77.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.94
LogP ≤ 5	13.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-(9,9-dimethylfluoren-1-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 149315249) is 4-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-(9,9-dimethylfluoren-1-yl)-[1]benzofuro[3,2-d]pyrimidine.

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

The canonical SMILES for 4-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-(9,9-dimethylfluoren-1-yl)-[1]benzofuro[3,2-d]pyrimidine is CC1(C)c2ccccc2-c2cccc(-c3nc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6cccc7c6sc6ccccc67)n5)cc4)c4oc5ccccc5c4n3)c21.

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

The InChIKey is XZJLFJVRJYENBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N5OS/c1-52(2)40-23-9-6-16-33(40)35-19-12-21-38(43(35)52)50-53-44(46-45(54-50)37-18-7-10-24-41(37)58-46)30-26-28-32(29-27-30)49-55-48(31-14-4-3-5-15-31)56-51(57-49)39-22-13-20-36-34-17-8-11-25-42(34)59-47(36)39/h3-29H,1-2H3.

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

4-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-(9,9-dimethylfluoren-1-yl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 775.94 g/mol, XLogP of 13.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-(9,9-dimethylfluoren-1-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 149315249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).