5-[3-(2-dibenzothiophen-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]benzo[b]carbazole

C₄₉H₃₀N₄OS — CID 155037887

About 5-[3-(2-dibenzothiophen-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]benzo[b]carbazole

5-[3-(2-dibenzothiophen-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]benzo[b]carbazole (PubChem CID 155037887) has the molecular formula C₄₉H₃₀N₄OS and a molecular weight of 722.87 g/mol. Its IUPAC name is 5-[3-(2-dibenzothiophen-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]benzo[b]carbazole.

Molecular Properties

• Compound Name: 5-[3-(2-dibenzothiophen-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]benzo[b]carbazole
• PubChem CID: 155037887
• Molecular Formula: C₄₉H₃₀N₄OS
• Molecular Weight: 722.87 g/mol
• Exact Mass: 722.21
• IUPAC Name: 5-[3-(2-dibenzothiophen-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]benzo[b]carbazole
• SMILES: c1ccc(C2=NC(c3ccc4c(oc5ccccc54)c3-n3c4ccccc4c4cc5ccccc5cc43)N=C(c3cccc4sc5ccccc5c34)N2)cc1
• InChI: InChI=1S/C49H30N4OS/c1-2-13-29(14-3-1)47-50-48(36-20-12-24-43-44(36)35-19-8-11-23-42(35)55-43)52-49(51-47)37-26-25-34-33-18-7-10-22-41(33)54-46(34)45(37)53-39-21-9-6-17-32(39)38-27-30-15-4-5-16-31(30)28-40(38)53/h1-28,49H,(H,50,51,52)
• InChIKey: CKMJXVLTOOTLDD-UHFFFAOYSA-N
• XLogP: 12.70
• TPSA: 54.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.87
LogP ≤ 5	12.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-dibenzothiophen-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]benzo[b]carbazole?

The IUPAC name of 5-[3-(2-dibenzothiophen-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]benzo[b]carbazole (CID 155037887) is 5-[3-(2-dibenzothiophen-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]benzo[b]carbazole.

What is the SMILES notation for 5-[3-(2-dibenzothiophen-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]benzo[b]carbazole?

The canonical SMILES for 5-[3-(2-dibenzothiophen-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]benzo[b]carbazole is c1ccc(C2=NC(c3ccc4c(oc5ccccc54)c3-n3c4ccccc4c4cc5ccccc5cc43)N=C(c3cccc4sc5ccccc5c34)N2)cc1.

What is the InChIKey of 5-[3-(2-dibenzothiophen-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]benzo[b]carbazole?

The InChIKey is CKMJXVLTOOTLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N4OS/c1-2-13-29(14-3-1)47-50-48(36-20-12-24-43-44(36)35-19-8-11-23-42(35)55-43)52-49(51-47)37-26-25-34-33-18-7-10-22-41(33)54-46(34)45(37)53-39-21-9-6-17-32(39)38-27-30-15-4-5-16-31(30)28-40(38)53/h1-28,49H,(H,50,51,52).

What are the key properties of 5-[3-(2-dibenzothiophen-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]benzo[b]carbazole?

5-[3-(2-dibenzothiophen-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]benzo[b]carbazole has a molecular weight of 722.87 g/mol, XLogP of 12.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(2-dibenzothiophen-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]benzo[b]carbazole is sourced from PubChem (CID 155037887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155037887 — identifiers, structure, computed properties (public domain)

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