11-[5-([1]benzothiolo[3,2-b]carbazol-11-yl)-3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)ethyl]-2-pyridinyl]-[1]benzothiolo[3,2-b]carbazole

C58H36N6S2 — CID 168783959

About 11-[5-([1]benzothiolo[3,2-b]carbazol-11-yl)-3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)ethyl]-2-pyridinyl]-[1]benzothiolo[3,2-b]carbazole

11-[5-([1]benzothiolo[3,2-b]carbazol-11-yl)-3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)ethyl]-2-pyridinyl]-[1]benzothiolo[3,2-b]carbazole (PubChem CID 168783959) has the molecular formula C58H36N6S2 and a molecular weight of 881.10 g/mol. Its IUPAC name is 11-[5-([1]benzothiolo[3,2-b]carbazol-11-yl)-3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)ethyl]-2-pyridinyl]-[1]benzothiolo[3,2-b]carbazole.

Molecular Properties

• Compound Name: 11-[5-([1]benzothiolo[3,2-b]carbazol-11-yl)-3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)ethyl]-2-pyridinyl]-[1]benzothiolo[3,2-b]carbazole
• PubChem CID: 168783959
• Molecular Formula: C58H36N6S2
• Molecular Weight: 881.10 g/mol
• Exact Mass: 880.24
• IUPAC Name: 11-[5-([1]benzothiolo[3,2-b]carbazol-11-yl)-3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)ethyl]-2-pyridinyl]-[1]benzothiolo[3,2-b]carbazole
• SMILES: c1ccc(-c2nc(CCc3cc(-n4c5ccccc5c5cc6sc7ccccc7c6cc54)cnc3-n3c4ccccc4c4cc5sc6ccccc6c5cc43)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C58H36N6S2/c1-3-15-35(16-4-1)56-60-55(61-57(62-56)36-17-5-2-6-18-36)28-27-37-29-38(63-47-23-11-7-19-39(47)43-32-53-45(30-49(43)63)41-21-9-13-25-51(41)65-53)34-59-58(37)64-48-24-12-8-20-40(48)44-33-54-46(31-50(44)64)42-22-10-14-26-52(42)66-54/h1-26,29-34H,27-28H2
• InChIKey: GNIRMTLEBCWDTG-UHFFFAOYSA-N
• XLogP: 15.32
• TPSA: 61.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.10
LogP ≤ 5	15.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 11-[5-([1]benzothiolo[3,2-b]carbazol-11-yl)-3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)ethyl]-2-pyridinyl]-[1]benzothiolo[3,2-b]carbazole?

The IUPAC name of 11-[5-([1]benzothiolo[3,2-b]carbazol-11-yl)-3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)ethyl]-2-pyridinyl]-[1]benzothiolo[3,2-b]carbazole (CID 168783959) is 11-[5-([1]benzothiolo[3,2-b]carbazol-11-yl)-3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)ethyl]-2-pyridinyl]-[1]benzothiolo[3,2-b]carbazole.

What is the SMILES notation for 11-[5-([1]benzothiolo[3,2-b]carbazol-11-yl)-3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)ethyl]-2-pyridinyl]-[1]benzothiolo[3,2-b]carbazole?

The canonical SMILES for 11-[5-([1]benzothiolo[3,2-b]carbazol-11-yl)-3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)ethyl]-2-pyridinyl]-[1]benzothiolo[3,2-b]carbazole is c1ccc(-c2nc(CCc3cc(-n4c5ccccc5c5cc6sc7ccccc7c6cc54)cnc3-n3c4ccccc4c4cc5sc6ccccc6c5cc43)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 11-[5-([1]benzothiolo[3,2-b]carbazol-11-yl)-3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)ethyl]-2-pyridinyl]-[1]benzothiolo[3,2-b]carbazole?

The InChIKey is GNIRMTLEBCWDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N6S2/c1-3-15-35(16-4-1)56-60-55(61-57(62-56)36-17-5-2-6-18-36)28-27-37-29-38(63-47-23-11-7-19-39(47)43-32-53-45(30-49(43)63)41-21-9-13-25-51(41)65-53)34-59-58(37)64-48-24-12-8-20-40(48)44-33-54-46(31-50(44)64)42-22-10-14-26-52(42)66-54/h1-26,29-34H,27-28H2.

What are the key properties of 11-[5-([1]benzothiolo[3,2-b]carbazol-11-yl)-3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)ethyl]-2-pyridinyl]-[1]benzothiolo[3,2-b]carbazole?

11-[5-([1]benzothiolo[3,2-b]carbazol-11-yl)-3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)ethyl]-2-pyridinyl]-[1]benzothiolo[3,2-b]carbazole has a molecular weight of 881.10 g/mol, XLogP of 15.32, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[5-([1]benzothiolo[3,2-b]carbazol-11-yl)-3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)ethyl]-2-pyridinyl]-[1]benzothiolo[3,2-b]carbazole is sourced from PubChem (CID 168783959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).