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

C51H33N4OS+ — CID 163821932

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

9-[7-[9-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-2-yl)dibenzothiophen-4-yl]dibenzofuran-4-yl]carbazole (PubChem CID 163821932) has the molecular formula C51H33N4OS+ and a molecular weight of 749.92 g/mol. Its IUPAC name is 9-[7-[9-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-2-yl)dibenzothiophen-4-yl]dibenzofuran-4-yl]carbazole.

Molecular Properties

• Compound Name: 9-[7-[9-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-2-yl)dibenzothiophen-4-yl]dibenzofuran-4-yl]carbazole
• PubChem CID: 163821932
• Molecular Formula: C51H33N4OS+
• Molecular Weight: 749.92 g/mol
• Exact Mass: 749.24
• IUPAC Name: 9-[7-[9-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-2-yl)dibenzothiophen-4-yl]dibenzofuran-4-yl]carbazole
• SMILES: c1ccc(C2=NC(c3cccc4sc5c(-c6ccc7c(c6)oc6c(-n8c9ccccc9c9ccccc98)cccc67)cccc5c34)[NH2+]C(c3ccccc3)=N2)cc1
• InChI: InChI=1S/C51H32N4OS/c1-3-14-31(15-4-1)49-52-50(32-16-5-2-6-17-32)54-51(53-49)40-23-13-27-45-46(40)39-22-11-20-34(48(39)57-45)33-28-29-37-38-21-12-26-43(47(38)56-44(37)30-33)55-41-24-9-7-18-35(41)36-19-8-10-25-42(36)55/h1-30,51H,(H,52,53,54)/p+1
• InChIKey: NWDROLPYRZRRHP-UHFFFAOYSA-O
• XLogP: 12.19
• TPSA: 59.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.92
LogP ≤ 5	12.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 9-[7-[9-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-2-yl)dibenzothiophen-4-yl]dibenzofuran-4-yl]carbazole (CID 163821932) is 9-[7-[9-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-2-yl)dibenzothiophen-4-yl]dibenzofuran-4-yl]carbazole.

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

The canonical SMILES for 9-[7-[9-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-2-yl)dibenzothiophen-4-yl]dibenzofuran-4-yl]carbazole is c1ccc(C2=NC(c3cccc4sc5c(-c6ccc7c(c6)oc6c(-n8c9ccccc9c9ccccc98)cccc67)cccc5c34)[NH2+]C(c3ccccc3)=N2)cc1.

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

The InChIKey is NWDROLPYRZRRHP-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H32N4OS/c1-3-14-31(15-4-1)49-52-50(32-16-5-2-6-17-32)54-51(53-49)40-23-13-27-45-46(40)39-22-11-20-34(48(39)57-45)33-28-29-37-38-21-12-26-43(47(38)56-44(37)30-33)55-41-24-9-7-18-35(41)36-19-8-10-25-42(36)55/h1-30,51H,(H,52,53,54)/p+1.

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

9-[7-[9-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-2-yl)dibenzothiophen-4-yl]dibenzofuran-4-yl]carbazole has a molecular weight of 749.92 g/mol, XLogP of 12.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[7-[9-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-2-yl)dibenzothiophen-4-yl]dibenzofuran-4-yl]carbazole is sourced from PubChem (CID 163821932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).