1,2,3,6,8,9,10,12-octadeuterio-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-b]carbazole

C51H31N5S — CID 171591638

About 1,2,3,6,8,9,10,12-octadeuterio-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-b]carbazole

1,2,3,6,8,9,10,12-octadeuterio-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-b]carbazole (PubChem CID 171591638) has the molecular formula C51H31N5S and a molecular weight of 767.04 g/mol. Its IUPAC name is 1,2,3,6,8,9,10,12-octadeuterio-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-b]carbazole.

Molecular Properties

• Compound Name: 1,2,3,6,8,9,10,12-octadeuterio-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-b]carbazole
• PubChem CID: 171591638
• Molecular Formula: C51H31N5S
• Molecular Weight: 767.04 g/mol
• Exact Mass: 766.36
• IUPAC Name: 1,2,3,6,8,9,10,12-octadeuterio-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-b]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-n2c3c([2H])c([2H])c([2H])c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c3c([2H])c4c(sc5c(-n6c7c([2H])c([2H])c([2H])c([2H])c7c7c([2H])c([2H])c([2H])c([2H])c76)c([2H])c([2H])c([2H])c54)c([2H])c32)c([2H])c1[2H]
• InChI: InChI=1S/C51H31N5S/c1-4-16-32(17-5-1)49-52-50(33-18-6-2-7-19-33)54-51(53-49)38-25-15-28-43-47(38)40-30-39-37-24-14-29-44(56-41-26-12-10-22-35(41)36-23-11-13-27-42(36)56)48(37)57-46(39)31-45(40)55(43)34-20-8-3-9-21-34/h1-31H/i3D,8D,9D,10D,11D,12D,13D,14D,15D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D
• InChIKey: ZNLXLSBMTKOXJF-BAUCQXBXSA-N
• XLogP: 13.43
• TPSA: 48.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.04
LogP ≤ 5	13.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1,2,3,6,8,9,10,12-octadeuterio-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-b]carbazole?

The IUPAC name of 1,2,3,6,8,9,10,12-octadeuterio-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-b]carbazole (CID 171591638) is 1,2,3,6,8,9,10,12-octadeuterio-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-b]carbazole.

What is the SMILES notation for 1,2,3,6,8,9,10,12-octadeuterio-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-b]carbazole?

The canonical SMILES for 1,2,3,6,8,9,10,12-octadeuterio-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-b]carbazole is [2H]c1c([2H])c([2H])c(-n2c3c([2H])c([2H])c([2H])c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c3c([2H])c4c(sc5c(-n6c7c([2H])c([2H])c([2H])c([2H])c7c7c([2H])c([2H])c([2H])c([2H])c76)c([2H])c([2H])c([2H])c54)c([2H])c32)c([2H])c1[2H].

What is the InChIKey of 1,2,3,6,8,9,10,12-octadeuterio-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-b]carbazole?

The InChIKey is ZNLXLSBMTKOXJF-BAUCQXBXSA-N. The full InChI is InChI=1S/C51H31N5S/c1-4-16-32(17-5-1)49-52-50(33-18-6-2-7-19-33)54-51(53-49)38-25-15-28-43-47(38)40-30-39-37-24-14-29-44(56-41-26-12-10-22-35(41)36-23-11-13-27-42(36)56)48(37)57-46(39)31-45(40)55(43)34-20-8-3-9-21-34/h1-31H/i3D,8D,9D,10D,11D,12D,13D,14D,15D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D.

What are the key properties of 1,2,3,6,8,9,10,12-octadeuterio-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-b]carbazole?

1,2,3,6,8,9,10,12-octadeuterio-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-b]carbazole has a molecular weight of 767.04 g/mol, XLogP of 13.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,6,8,9,10,12-octadeuterio-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-b]carbazole is sourced from PubChem (CID 171591638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).