9-[7-[7-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]dibenzothiophen-2-yl]carbazole

C51H34N4OS — CID 166962552

About 9-[7-[7-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]dibenzothiophen-2-yl]carbazole

9-[7-[7-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]dibenzothiophen-2-yl]carbazole (PubChem CID 166962552) has the molecular formula C51H34N4OS and a molecular weight of 750.93 g/mol. Its IUPAC name is 9-[7-[7-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]dibenzothiophen-2-yl]carbazole.

Molecular Properties

• Compound Name: 9-[7-[7-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]dibenzothiophen-2-yl]carbazole
• PubChem CID: 166962552
• Molecular Formula: C51H34N4OS
• Molecular Weight: 750.93 g/mol
• Exact Mass: 750.25
• IUPAC Name: 9-[7-[7-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]dibenzothiophen-2-yl]carbazole
• SMILES: c1ccc(C2=NC(c3ccc4c(c3)oc3c(-c5ccc6c(c5)sc5ccc(-n7c8ccccc8c8ccccc87)cc56)cccc34)NC(c3ccccc3)N2)cc1
• InChI: InChI=1S/C51H34N4OS/c1-3-12-31(13-4-1)49-52-50(32-14-5-2-6-15-32)54-51(53-49)34-23-25-39-41-19-11-18-36(48(41)56-45(39)28-34)33-22-26-40-42-30-35(24-27-46(42)57-47(40)29-33)55-43-20-9-7-16-37(43)38-17-8-10-21-44(38)55/h1-30,49,51,53H,(H,52,54)
• InChIKey: KLYXQSAVJVUWCT-UHFFFAOYSA-N
• XLogP: 13.06
• TPSA: 54.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.93
LogP ≤ 5	13.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[7-[7-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]dibenzothiophen-2-yl]carbazole?

The IUPAC name of 9-[7-[7-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]dibenzothiophen-2-yl]carbazole (CID 166962552) is 9-[7-[7-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]dibenzothiophen-2-yl]carbazole.

What is the SMILES notation for 9-[7-[7-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]dibenzothiophen-2-yl]carbazole?

The canonical SMILES for 9-[7-[7-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]dibenzothiophen-2-yl]carbazole is c1ccc(C2=NC(c3ccc4c(c3)oc3c(-c5ccc6c(c5)sc5ccc(-n7c8ccccc8c8ccccc87)cc56)cccc34)NC(c3ccccc3)N2)cc1.

What is the InChIKey of 9-[7-[7-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]dibenzothiophen-2-yl]carbazole?

The InChIKey is KLYXQSAVJVUWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34N4OS/c1-3-12-31(13-4-1)49-52-50(32-14-5-2-6-15-32)54-51(53-49)34-23-25-39-41-19-11-18-36(48(41)56-45(39)28-34)33-22-26-40-42-30-35(24-27-46(42)57-47(40)29-33)55-43-20-9-7-16-37(43)38-17-8-10-21-44(38)55/h1-30,49,51,53H,(H,52,54).

What are the key properties of 9-[7-[7-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]dibenzothiophen-2-yl]carbazole?

9-[7-[7-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]dibenzothiophen-2-yl]carbazole has a molecular weight of 750.93 g/mol, XLogP of 13.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[7-[7-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]dibenzothiophen-2-yl]carbazole is sourced from PubChem (CID 166962552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).