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

C51H34N4OS — CID 166962038

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

9-[6-[9-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzothiophen-4-yl]dibenzofuran-1-yl]carbazole (PubChem CID 166962038) has the molecular formula C51H34N4OS and a molecular weight of 750.93 g/mol. Its IUPAC name is 9-[6-[9-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzothiophen-4-yl]dibenzofuran-1-yl]carbazole.

Molecular Properties

• Compound Name: 9-[6-[9-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzothiophen-4-yl]dibenzofuran-1-yl]carbazole
• PubChem CID: 166962038
• Molecular Formula: C51H34N4OS
• Molecular Weight: 750.93 g/mol
• Exact Mass: 750.25
• IUPAC Name: 9-[6-[9-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzothiophen-4-yl]dibenzofuran-1-yl]carbazole
• SMILES: c1ccc(C2=NC(c3cccc4sc5c(-c6cccc7c6oc6cccc(-n8c9ccccc9c9ccccc98)c67)cccc5c34)NC(c3ccccc3)N2)cc1
• InChI: InChI=1S/C51H34N4OS/c1-3-15-31(16-4-1)49-52-50(32-17-5-2-6-18-32)54-51(53-49)39-25-13-30-44-45(39)38-24-12-22-36(48(38)57-44)35-21-11-23-37-46-42(28-14-29-43(46)56-47(35)37)55-40-26-9-7-19-33(40)34-20-8-10-27-41(34)55/h1-30,49,51,53H,(H,52,54)
• InChIKey: NAPVCVCJXQDDCC-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-[6-[9-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzothiophen-4-yl]dibenzofuran-1-yl]carbazole?

The IUPAC name of 9-[6-[9-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzothiophen-4-yl]dibenzofuran-1-yl]carbazole (CID 166962038) is 9-[6-[9-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzothiophen-4-yl]dibenzofuran-1-yl]carbazole.

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

The canonical SMILES for 9-[6-[9-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzothiophen-4-yl]dibenzofuran-1-yl]carbazole is c1ccc(C2=NC(c3cccc4sc5c(-c6cccc7c6oc6cccc(-n8c9ccccc9c9ccccc98)c67)cccc5c34)NC(c3ccccc3)N2)cc1.

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

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

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

9-[6-[9-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzothiophen-4-yl]dibenzofuran-1-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-[6-[9-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzothiophen-4-yl]dibenzofuran-1-yl]carbazole is sourced from PubChem (CID 166962038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).