7-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,5,6-tetradeuteriophenyl]-[1]benzothiolo[2,3-b]carbazole;7-[2,3,5,6-tetradeuterio-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole

C78H48N8S2 — CID 157289535

About 7-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,5,6-tetradeuteriophenyl]-[1]benzothiolo[2,3-b]carbazole;7-[2,3,5,6-tetradeuterio-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole

7-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,5,6-tetradeuteriophenyl]-[1]benzothiolo[2,3-b]carbazole;7-[2,3,5,6-tetradeuterio-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole (PubChem CID 157289535) has the molecular formula C78H48N8S2 and a molecular weight of 1179.54 g/mol. Its IUPAC name is 7-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,5,6-tetradeuteriophenyl]-[1]benzothiolo[2,3-b]carbazole;7-[2,3,5,6-tetradeuterio-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole.

Molecular Properties

• Compound Name: 7-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,5,6-tetradeuteriophenyl]-[1]benzothiolo[2,3-b]carbazole;7-[2,3,5,6-tetradeuterio-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole
• PubChem CID: 157289535
• Molecular Formula: C78H48N8S2
• Molecular Weight: 1179.54 g/mol
• Exact Mass: 1178.46
• IUPAC Name: 7-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,5,6-tetradeuteriophenyl]-[1]benzothiolo[2,3-b]carbazole;7-[2,3,5,6-tetradeuterio-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole
• SMILES: [2H]c1c([2H])c(-n2c3ccccc3c3cc4c(cc32)sc2ccccc24)c([2H])c([2H])c1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.[2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-c3c([2H])c([2H])c(-n4c5ccccc5c5cc6c(cc54)sc4ccccc46)c([2H])c3[2H])n2)c([2H])c1[2H]
• InChI: InChI=1S/2C39H24N4S/c2*1-3-11-25(12-4-1)37-40-38(26-13-5-2-6-14-26)42-39(41-37)27-19-21-28(22-20-27)43-33-17-9-7-15-29(33)31-23-32-30-16-8-10-18-35(30)44-36(32)24-34(31)43/h2*1-24H/i1D,2D,3D,4D,5D,6D,11D,12D,13D,14D,19D,20D,21D,22D;19D,20D,21D,22D
• InChIKey: BAQHADYDSCUJFY-RRSYMPESSA-N
• XLogP: 20.68
• TPSA: 87.20 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1179.54
LogP ≤ 5	20.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,5,6-tetradeuteriophenyl]-[1]benzothiolo[2,3-b]carbazole;7-[2,3,5,6-tetradeuterio-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole?

The IUPAC name of 7-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,5,6-tetradeuteriophenyl]-[1]benzothiolo[2,3-b]carbazole;7-[2,3,5,6-tetradeuterio-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole (CID 157289535) is 7-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,5,6-tetradeuteriophenyl]-[1]benzothiolo[2,3-b]carbazole;7-[2,3,5,6-tetradeuterio-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole.

What is the SMILES notation for 7-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,5,6-tetradeuteriophenyl]-[1]benzothiolo[2,3-b]carbazole;7-[2,3,5,6-tetradeuterio-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole?

The canonical SMILES for 7-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,5,6-tetradeuteriophenyl]-[1]benzothiolo[2,3-b]carbazole;7-[2,3,5,6-tetradeuterio-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole is [2H]c1c([2H])c(-n2c3ccccc3c3cc4c(cc32)sc2ccccc24)c([2H])c([2H])c1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.[2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-c3c([2H])c([2H])c(-n4c5ccccc5c5cc6c(cc54)sc4ccccc46)c([2H])c3[2H])n2)c([2H])c1[2H].

What is the InChIKey of 7-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,5,6-tetradeuteriophenyl]-[1]benzothiolo[2,3-b]carbazole;7-[2,3,5,6-tetradeuterio-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole?

The InChIKey is BAQHADYDSCUJFY-RRSYMPESSA-N. The full InChI is InChI=1S/2C39H24N4S/c2*1-3-11-25(12-4-1)37-40-38(26-13-5-2-6-14-26)42-39(41-37)27-19-21-28(22-20-27)43-33-17-9-7-15-29(33)31-23-32-30-16-8-10-18-35(30)44-36(32)24-34(31)43/h2*1-24H/i1D,2D,3D,4D,5D,6D,11D,12D,13D,14D,19D,20D,21D,22D;19D,20D,21D,22D.

What are the key properties of 7-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,5,6-tetradeuteriophenyl]-[1]benzothiolo[2,3-b]carbazole;7-[2,3,5,6-tetradeuterio-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole?

7-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,5,6-tetradeuteriophenyl]-[1]benzothiolo[2,3-b]carbazole;7-[2,3,5,6-tetradeuterio-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole has a molecular weight of 1179.54 g/mol, XLogP of 20.68, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,5,6-tetradeuteriophenyl]-[1]benzothiolo[2,3-b]carbazole;7-[2,3,5,6-tetradeuterio-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole is sourced from PubChem (CID 157289535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).