5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,8-dihydrodibenzothiophen-2-yl]-7,7-dimethylindeno[2,1-b]carbazole

C54H38N4S — CID 145306656

About 5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,8-dihydrodibenzothiophen-2-yl]-7,7-dimethylindeno[2,1-b]carbazole

5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,8-dihydrodibenzothiophen-2-yl]-7,7-dimethylindeno[2,1-b]carbazole (PubChem CID 145306656) has the molecular formula C54H38N4S and a molecular weight of 774.99 g/mol. Its IUPAC name is 5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,8-dihydrodibenzothiophen-2-yl]-7,7-dimethylindeno[2,1-b]carbazole.

Molecular Properties

• Compound Name: 5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,8-dihydrodibenzothiophen-2-yl]-7,7-dimethylindeno[2,1-b]carbazole
• PubChem CID: 145306656
• Molecular Formula: C54H38N4S
• Molecular Weight: 774.99 g/mol
• Exact Mass: 774.28
• IUPAC Name: 5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,8-dihydrodibenzothiophen-2-yl]-7,7-dimethylindeno[2,1-b]carbazole
• SMILES: CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)c5sc6c(c5c4)=CCCC=6)c3cc21
• InChI: InChI=1S/C54H38N4S/c1-54(2)45-22-12-9-19-38(45)42-31-43-39-20-10-13-23-47(39)58(48(43)32-46(42)54)37-29-41(50-44(30-37)40-21-11-14-24-49(40)59-50)33-25-27-36(28-26-33)53-56-51(34-15-5-3-6-16-34)55-52(57-53)35-17-7-4-8-18-35/h3-10,12-13,15-32H,11,14H2,1-2H3
• InChIKey: JJZKVWVXRZGCLZ-UHFFFAOYSA-N
• XLogP: 12.51
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.99
LogP ≤ 5	12.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,8-dihydrodibenzothiophen-2-yl]-7,7-dimethylindeno[2,1-b]carbazole?

The IUPAC name of 5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,8-dihydrodibenzothiophen-2-yl]-7,7-dimethylindeno[2,1-b]carbazole (CID 145306656) is 5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,8-dihydrodibenzothiophen-2-yl]-7,7-dimethylindeno[2,1-b]carbazole.

What is the SMILES notation for 5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,8-dihydrodibenzothiophen-2-yl]-7,7-dimethylindeno[2,1-b]carbazole?

The canonical SMILES for 5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,8-dihydrodibenzothiophen-2-yl]-7,7-dimethylindeno[2,1-b]carbazole is CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)c5sc6c(c5c4)=CCCC=6)c3cc21.

What is the InChIKey of 5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,8-dihydrodibenzothiophen-2-yl]-7,7-dimethylindeno[2,1-b]carbazole?

The InChIKey is JJZKVWVXRZGCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38N4S/c1-54(2)45-22-12-9-19-38(45)42-31-43-39-20-10-13-23-47(39)58(48(43)32-46(42)54)37-29-41(50-44(30-37)40-21-11-14-24-49(40)59-50)33-25-27-36(28-26-33)53-56-51(34-15-5-3-6-16-34)55-52(57-53)35-17-7-4-8-18-35/h3-10,12-13,15-32H,11,14H2,1-2H3.

What are the key properties of 5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,8-dihydrodibenzothiophen-2-yl]-7,7-dimethylindeno[2,1-b]carbazole?

5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,8-dihydrodibenzothiophen-2-yl]-7,7-dimethylindeno[2,1-b]carbazole has a molecular weight of 774.99 g/mol, XLogP of 12.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,8-dihydrodibenzothiophen-2-yl]-7,7-dimethylindeno[2,1-b]carbazole is sourced from PubChem (CID 145306656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).