12-[3-dibenzothiophen-4-yl-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole

C57H34N4S2 — CID 154946479

About 12-[3-dibenzothiophen-4-yl-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole

12-[3-dibenzothiophen-4-yl-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 154946479) has the molecular formula C57H34N4S2 and a molecular weight of 839.06 g/mol. Its IUPAC name is 12-[3-dibenzothiophen-4-yl-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-[3-dibenzothiophen-4-yl-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
• PubChem CID: 154946479
• Molecular Formula: C57H34N4S2
• Molecular Weight: 839.06 g/mol
• Exact Mass: 838.22
• IUPAC Name: 12-[3-dibenzothiophen-4-yl-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
• SMILES: c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cc(-c5cccc6c5sc5ccccc56)cc(-n5c6ccccc6c6ccc7c8ccccc8sc7c65)c4)n3)c2)cc1
• InChI: InChI=1S/C57H34N4S2/c1-3-15-35(16-4-1)37-19-13-20-38(31-37)56-58-55(36-17-5-2-6-18-36)59-57(60-56)40-32-39(42-24-14-25-47-44-22-8-11-27-50(44)62-53(42)47)33-41(34-40)61-49-26-10-7-21-43(49)46-29-30-48-45-23-9-12-28-51(45)63-54(48)52(46)61/h1-34H
• InChIKey: ABGBISYWULBZJU-UHFFFAOYSA-N
• XLogP: 16.04
• TPSA: 43.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.06
LogP ≤ 5	16.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 12-[3-dibenzothiophen-4-yl-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole?

The IUPAC name of 12-[3-dibenzothiophen-4-yl-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole (CID 154946479) is 12-[3-dibenzothiophen-4-yl-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole.

What is the SMILES notation for 12-[3-dibenzothiophen-4-yl-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole?

The canonical SMILES for 12-[3-dibenzothiophen-4-yl-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole is c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cc(-c5cccc6c5sc5ccccc56)cc(-n5c6ccccc6c6ccc7c8ccccc8sc7c65)c4)n3)c2)cc1.

What is the InChIKey of 12-[3-dibenzothiophen-4-yl-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole?

The InChIKey is ABGBISYWULBZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H34N4S2/c1-3-15-35(16-4-1)37-19-13-20-38(31-37)56-58-55(36-17-5-2-6-18-36)59-57(60-56)40-32-39(42-24-14-25-47-44-22-8-11-27-50(44)62-53(42)47)33-41(34-40)61-49-26-10-7-21-43(49)46-29-30-48-45-23-9-12-28-51(45)63-54(48)52(46)61/h1-34H.

What are the key properties of 12-[3-dibenzothiophen-4-yl-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole?

12-[3-dibenzothiophen-4-yl-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 839.06 g/mol, XLogP of 16.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-dibenzothiophen-4-yl-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 154946479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).