5-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5a,9a-dihydrodibenzothiophen-2-yl]-7,7-dimethylindeno[2,1-b]carbazole

C54H38N4S — CID 145328046

About 5-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5a,9a-dihydrodibenzothiophen-2-yl]-7,7-dimethylindeno[2,1-b]carbazole

5-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5a,9a-dihydrodibenzothiophen-2-yl]-7,7-dimethylindeno[2,1-b]carbazole (PubChem CID 145328046) has the molecular formula C54H38N4S and a molecular weight of 774.99 g/mol. Its IUPAC name is 5-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5a,9a-dihydrodibenzothiophen-2-yl]-7,7-dimethylindeno[2,1-b]carbazole.

Molecular Properties

• Compound Name: 5-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5a,9a-dihydrodibenzothiophen-2-yl]-7,7-dimethylindeno[2,1-b]carbazole
• PubChem CID: 145328046
• Molecular Formula: C54H38N4S
• Molecular Weight: 774.99 g/mol
• Exact Mass: 774.28
• IUPAC Name: 5-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5a,9a-dihydrodibenzothiophen-2-yl]-7,7-dimethylindeno[2,1-b]carbazole
• SMILES: CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)c5c(c4)C4C=CC=CC4S5)c3cc21
• InChI: InChI=1S/C54H38N4S/c1-54(2)45-25-12-9-22-38(45)42-31-43-39-23-10-13-26-47(39)58(48(43)32-46(42)54)37-29-41(50-44(30-37)40-24-11-14-27-49(40)59-50)35-20-15-21-36(28-35)53-56-51(33-16-5-3-6-17-33)55-52(57-53)34-18-7-4-8-19-34/h3-32,40,49H,1-2H3
• InChIKey: OXHHAVSZGURLDY-UHFFFAOYSA-N
• XLogP: 13.63
• 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	13.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5a,9a-dihydrodibenzothiophen-2-yl]-7,7-dimethylindeno[2,1-b]carbazole?

The IUPAC name of 5-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5a,9a-dihydrodibenzothiophen-2-yl]-7,7-dimethylindeno[2,1-b]carbazole (CID 145328046) is 5-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5a,9a-dihydrodibenzothiophen-2-yl]-7,7-dimethylindeno[2,1-b]carbazole.

What is the SMILES notation for 5-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5a,9a-dihydrodibenzothiophen-2-yl]-7,7-dimethylindeno[2,1-b]carbazole?

The canonical SMILES for 5-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5a,9a-dihydrodibenzothiophen-2-yl]-7,7-dimethylindeno[2,1-b]carbazole is CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)c5c(c4)C4C=CC=CC4S5)c3cc21.

What is the InChIKey of 5-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5a,9a-dihydrodibenzothiophen-2-yl]-7,7-dimethylindeno[2,1-b]carbazole?

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

What are the key properties of 5-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5a,9a-dihydrodibenzothiophen-2-yl]-7,7-dimethylindeno[2,1-b]carbazole?

5-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5a,9a-dihydrodibenzothiophen-2-yl]-7,7-dimethylindeno[2,1-b]carbazole has a molecular weight of 774.99 g/mol, XLogP of 13.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5a,9a-dihydrodibenzothiophen-2-yl]-7,7-dimethylindeno[2,1-b]carbazole is sourced from PubChem (CID 145328046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).