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

C61H34N4O2S — CID 155430529

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

5-[3-dibenzothiophen-2-yl-4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole (PubChem CID 155430529) has the molecular formula C61H34N4O2S and a molecular weight of 887.04 g/mol. Its IUPAC name is 5-[3-dibenzothiophen-2-yl-4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole.

Molecular Properties

• Compound Name: 5-[3-dibenzothiophen-2-yl-4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
• PubChem CID: 155430529
• Molecular Formula: C61H34N4O2S
• Molecular Weight: 887.04 g/mol
• Exact Mass: 886.24
• IUPAC Name: 5-[3-dibenzothiophen-2-yl-4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
• SMILES: c1ccc2cc3c(cc2c1)c1ccccc1n3-c1ccc(-c2nc(-c3ccc4c(c3)oc3ccccc34)nc(-c3ccc4c(c3)oc3ccccc34)n2)c(-c2ccc3sc4ccccc4c3c2)c1
• InChI: InChI=1S/C61H34N4O2S/c1-2-12-36-31-52-49(29-35(36)11-1)41-13-3-7-17-51(41)65(52)40-24-27-47(48(34-40)37-23-28-58-50(30-37)46-16-6-10-20-57(46)68-58)61-63-59(38-21-25-44-42-14-4-8-18-53(42)66-55(44)32-38)62-60(64-61)39-22-26-45-43-15-5-9-19-54(43)67-56(45)33-39/h1-34H
• InChIKey: KEWCHHNXNGMOEP-UHFFFAOYSA-N
• XLogP: 16.96
• TPSA: 69.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.04
LogP ≤ 5	16.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[3-dibenzothiophen-2-yl-4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole (CID 155430529) is 5-[3-dibenzothiophen-2-yl-4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole.

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

The canonical SMILES for 5-[3-dibenzothiophen-2-yl-4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole is c1ccc2cc3c(cc2c1)c1ccccc1n3-c1ccc(-c2nc(-c3ccc4c(c3)oc3ccccc34)nc(-c3ccc4c(c3)oc3ccccc34)n2)c(-c2ccc3sc4ccccc4c3c2)c1.

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

The InChIKey is KEWCHHNXNGMOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H34N4O2S/c1-2-12-36-31-52-49(29-35(36)11-1)41-13-3-7-17-51(41)65(52)40-24-27-47(48(34-40)37-23-28-58-50(30-37)46-16-6-10-20-57(46)68-58)61-63-59(38-21-25-44-42-14-4-8-18-53(42)66-55(44)32-38)62-60(64-61)39-22-26-45-43-15-5-9-19-54(43)67-56(45)33-39/h1-34H.

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

5-[3-dibenzothiophen-2-yl-4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole has a molecular weight of 887.04 g/mol, XLogP of 16.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-dibenzothiophen-2-yl-4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole is sourced from PubChem (CID 155430529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).