1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)-6-[2,3,5,6-tetradeuterio-4-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]carbazole

C51H31N5S — CID 171467748

About 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)-6-[2,3,5,6-tetradeuterio-4-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]carbazole

1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)-6-[2,3,5,6-tetradeuterio-4-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]carbazole (PubChem CID 171467748) has the molecular formula C51H31N5S and a molecular weight of 777.10 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)-6-[2,3,5,6-tetradeuterio-4-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)-6-[2,3,5,6-tetradeuterio-4-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]carbazole
• PubChem CID: 171467748
• Molecular Formula: C51H31N5S
• Molecular Weight: 777.10 g/mol
• Exact Mass: 776.42
• IUPAC Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)-6-[2,3,5,6-tetradeuterio-4-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]carbazole
• SMILES: [2H]c1c([2H])c(-c2c([2H])c([2H])c(-c3nc(-c4c([2H])c([2H])c5sc6c([2H])c([2H])c([2H])c([2H])c6c5c4[2H])nc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)n3)c([2H])c2[2H])c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c1[2H]
• InChI: InChI=1S/C51H31N5S/c1-6-19-43-37(14-1)38-15-2-7-20-44(38)55(43)36-13-11-12-34(30-36)32-24-26-33(27-25-32)49-52-50(35-28-29-48-42(31-35)41-18-5-10-23-47(41)57-48)54-51(53-49)56-45-21-8-3-16-39(45)40-17-4-9-22-46(40)56/h1-31H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D
• InChIKey: XVOQLCPRBNKTTN-PHSLBPHISA-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	777.10
LogP ≤ 5	13.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)-6-[2,3,5,6-tetradeuterio-4-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]carbazole?

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)-6-[2,3,5,6-tetradeuterio-4-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]carbazole (CID 171467748) is 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)-6-[2,3,5,6-tetradeuterio-4-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]carbazole.

What is the SMILES notation for 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)-6-[2,3,5,6-tetradeuterio-4-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]carbazole?

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)-6-[2,3,5,6-tetradeuterio-4-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]carbazole is [2H]c1c([2H])c(-c2c([2H])c([2H])c(-c3nc(-c4c([2H])c([2H])c5sc6c([2H])c([2H])c([2H])c([2H])c6c5c4[2H])nc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)n3)c([2H])c2[2H])c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c1[2H].

What is the InChIKey of 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)-6-[2,3,5,6-tetradeuterio-4-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]carbazole?

The InChIKey is XVOQLCPRBNKTTN-PHSLBPHISA-N. The full InChI is InChI=1S/C51H31N5S/c1-6-19-43-37(14-1)38-15-2-7-20-44(38)55(43)36-13-11-12-34(30-36)32-24-26-33(27-25-32)49-52-50(35-28-29-48-42(31-35)41-18-5-10-23-47(41)57-48)54-51(53-49)56-45-21-8-3-16-39(45)40-17-4-9-22-46(40)56/h1-31H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D.

What are the key properties of 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)-6-[2,3,5,6-tetradeuterio-4-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]carbazole?

1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)-6-[2,3,5,6-tetradeuterio-4-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]carbazole has a molecular weight of 777.10 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 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)-6-[2,3,5,6-tetradeuterio-4-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]carbazole is sourced from PubChem (CID 171467748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).