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

C63H36N4S3 — CID 146280676

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

12-[4-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 146280676) has the molecular formula C63H36N4S3 and a molecular weight of 945.21 g/mol. Its IUPAC name is 12-[4-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-[4-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-[1]benzothiolo[2,3-a]carbazole
• PubChem CID: 146280676
• Molecular Formula: C63H36N4S3
• Molecular Weight: 945.21 g/mol
• Exact Mass: 944.21
• IUPAC Name: 12-[4-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-[1]benzothiolo[2,3-a]carbazole
• SMILES: c1ccc(-c2cc(-c3nc(-c4ccc5c(c4)sc4ccccc45)nc(-c4ccc5c(c4)sc4ccccc45)n3)cc(-c3ccccc3)c2-n2c3ccccc3c3ccc4c5ccccc5sc4c32)cc1
• InChI: InChI=1S/C63H36N4S3/c1-3-15-37(16-4-1)50-33-41(34-51(38-17-5-2-6-18-38)58(50)67-52-23-11-7-19-42(52)48-31-32-49-45-22-10-14-26-55(45)70-60(49)59(48)67)63-65-61(39-27-29-46-43-20-8-12-24-53(43)68-56(46)35-39)64-62(66-63)40-28-30-47-44-21-9-13-25-54(44)69-57(47)36-40/h1-36H
• InChIKey: XUENFQREXIEHCN-UHFFFAOYSA-N
• XLogP: 18.41
• TPSA: 43.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.21
LogP ≤ 5	18.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 12-[4-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-[1]benzothiolo[2,3-a]carbazole (CID 146280676) is 12-[4-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-[1]benzothiolo[2,3-a]carbazole.

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

The canonical SMILES for 12-[4-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-[1]benzothiolo[2,3-a]carbazole is c1ccc(-c2cc(-c3nc(-c4ccc5c(c4)sc4ccccc45)nc(-c4ccc5c(c4)sc4ccccc45)n3)cc(-c3ccccc3)c2-n2c3ccccc3c3ccc4c5ccccc5sc4c32)cc1.

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

The InChIKey is XUENFQREXIEHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H36N4S3/c1-3-15-37(16-4-1)50-33-41(34-51(38-17-5-2-6-18-38)58(50)67-52-23-11-7-19-42(52)48-31-32-49-45-22-10-14-26-55(45)70-60(49)59(48)67)63-65-61(39-27-29-46-43-20-8-12-24-53(43)68-56(46)35-39)64-62(66-63)40-28-30-47-44-21-9-13-25-54(44)69-57(47)36-40/h1-36H.

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

12-[4-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 945.21 g/mol, XLogP of 18.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 146280676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).