12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-11-(2-ethylhexyl)indolo[2,3-a]carbazole

C53H44N6 — CID 58556520

About 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-11-(2-ethylhexyl)indolo[2,3-a]carbazole

12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-11-(2-ethylhexyl)indolo[2,3-a]carbazole (PubChem CID 58556520) has the molecular formula C53H44N6 and a molecular weight of 764.98 g/mol. Its IUPAC name is 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-11-(2-ethylhexyl)indolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-11-(2-ethylhexyl)indolo[2,3-a]carbazole
• PubChem CID: 58556520
• Molecular Formula: C53H44N6
• Molecular Weight: 764.98 g/mol
• Exact Mass: 764.36
• IUPAC Name: 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-11-(2-ethylhexyl)indolo[2,3-a]carbazole
• SMILES: CCCCC(CC)Cn1c2ccccc2c2ccc3c4ccccc4n(-c4ccc5c(c4)c4ccccc4n5-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c21
• InChI: InChI=1S/C53H44N6/c1-3-5-18-35(4-2)34-57-45-26-15-12-23-39(45)42-30-31-43-40-24-13-16-27-46(40)58(50(43)49(42)57)38-29-32-48-44(33-38)41-25-14-17-28-47(41)59(48)53-55-51(36-19-8-6-9-20-36)54-52(56-53)37-21-10-7-11-22-37/h6-17,19-33,35H,3-5,18,34H2,1-2H3
• InChIKey: KRQNKRJIHDVNGJ-UHFFFAOYSA-N
• XLogP: 13.72
• TPSA: 53.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.98
LogP ≤ 5	13.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-11-(2-ethylhexyl)indolo[2,3-a]carbazole?

The IUPAC name of 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-11-(2-ethylhexyl)indolo[2,3-a]carbazole (CID 58556520) is 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-11-(2-ethylhexyl)indolo[2,3-a]carbazole.

What is the SMILES notation for 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-11-(2-ethylhexyl)indolo[2,3-a]carbazole?

The canonical SMILES for 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-11-(2-ethylhexyl)indolo[2,3-a]carbazole is CCCCC(CC)Cn1c2ccccc2c2ccc3c4ccccc4n(-c4ccc5c(c4)c4ccccc4n5-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c21.

What is the InChIKey of 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-11-(2-ethylhexyl)indolo[2,3-a]carbazole?

The InChIKey is KRQNKRJIHDVNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H44N6/c1-3-5-18-35(4-2)34-57-45-26-15-12-23-39(45)42-30-31-43-40-24-13-16-27-46(40)58(50(43)49(42)57)38-29-32-48-44(33-38)41-25-14-17-28-47(41)59(48)53-55-51(36-19-8-6-9-20-36)54-52(56-53)37-21-10-7-11-22-37/h6-17,19-33,35H,3-5,18,34H2,1-2H3.

What are the key properties of 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-11-(2-ethylhexyl)indolo[2,3-a]carbazole?

12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-11-(2-ethylhexyl)indolo[2,3-a]carbazole has a molecular weight of 764.98 g/mol, XLogP of 13.72, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-11-(2-ethylhexyl)indolo[2,3-a]carbazole is sourced from PubChem (CID 58556520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).