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

C₆₁H₃₄N₄OS₂ — CID 155430958

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

5-[3-dibenzofuran-4-yl-4-(4-dibenzothiophen-1-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole (PubChem CID 155430958) has the molecular formula C₆₁H₃₄N₄OS₂ and a molecular weight of 903.10 g/mol. Its IUPAC name is 5-[3-dibenzofuran-4-yl-4-(4-dibenzothiophen-1-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole.

Molecular Properties

• Compound Name: 5-[3-dibenzofuran-4-yl-4-(4-dibenzothiophen-1-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
• PubChem CID: 155430958
• Molecular Formula: C₆₁H₃₄N₄OS₂
• Molecular Weight: 903.10 g/mol
• Exact Mass: 902.22
• IUPAC Name: 5-[3-dibenzofuran-4-yl-4-(4-dibenzothiophen-1-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
• SMILES: c1ccc2cc3c(cc2c1)c1ccccc1n3-c1ccc(-c2nc(-c3cccc4c3sc3ccccc34)nc(-c3cccc4sc5ccccc5c34)n2)c(-c2cccc3c2oc2ccccc23)c1
• InChI: InChI=1S/C61H34N4OS2/c1-2-15-36-33-51-49(32-35(36)14-1)38-16-3-7-25-50(38)65(51)37-30-31-44(48(34-37)42-21-11-20-41-39-17-4-8-26-52(39)66-57(41)42)59-62-60(46-23-13-29-55-56(46)45-19-6-10-28-54(45)67-55)64-61(63-59)47-24-12-22-43-40-18-5-9-27-53(40)68-58(43)47/h1-34H
• InChIKey: DMCFKYVWRONROG-UHFFFAOYSA-N
• XLogP: 17.43
• TPSA: 56.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.10
LogP ≤ 5	17.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[3-dibenzofuran-4-yl-4-(4-dibenzothiophen-1-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole (CID 155430958) is 5-[3-dibenzofuran-4-yl-4-(4-dibenzothiophen-1-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole.

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

The canonical SMILES for 5-[3-dibenzofuran-4-yl-4-(4-dibenzothiophen-1-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole is c1ccc2cc3c(cc2c1)c1ccccc1n3-c1ccc(-c2nc(-c3cccc4c3sc3ccccc34)nc(-c3cccc4sc5ccccc5c34)n2)c(-c2cccc3c2oc2ccccc23)c1.

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

The InChIKey is DMCFKYVWRONROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H34N4OS2/c1-2-15-36-33-51-49(32-35(36)14-1)38-16-3-7-25-50(38)65(51)37-30-31-44(48(34-37)42-21-11-20-41-39-17-4-8-26-52(39)66-57(41)42)59-62-60(46-23-13-29-55-56(46)45-19-6-10-28-54(45)67-55)64-61(63-59)47-24-12-22-43-40-18-5-9-27-53(40)68-58(43)47/h1-34H.

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

5-[3-dibenzofuran-4-yl-4-(4-dibenzothiophen-1-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole has a molecular weight of 903.10 g/mol, XLogP of 17.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-dibenzofuran-4-yl-4-(4-dibenzothiophen-1-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole is sourced from PubChem (CID 155430958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155430958 — identifiers, structure, computed properties (public domain)

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