1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]carbazole

C45H26N4OS — CID 176637225

About 1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]carbazole

1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]carbazole (PubChem CID 176637225) has the molecular formula C45H26N4OS and a molecular weight of 696.96 g/mol. Its IUPAC name is 1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]carbazole
• PubChem CID: 176637225
• Molecular Formula: C45H26N4OS
• Molecular Weight: 696.96 g/mol
• Exact Mass: 696.35
• IUPAC Name: 1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3nc(-c4c([2H])c([2H])c([2H])c5sc6c([2H])c([2H])c([2H])c([2H])c6c45)nc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c6oc7c([2H])c([2H])c([2H])c([2H])c7c6c([2H])c([2H])c54)n3)c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C45H26N4OS/c1-2-11-27(12-3-1)28-21-23-29(24-22-28)43-46-44(34-16-10-20-39-40(34)33-15-6-9-19-38(33)51-39)48-45(47-43)49-35-17-7-4-14-32(35)41-36(49)26-25-31-30-13-5-8-18-37(30)50-42(31)41/h1-26H/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
• InChIKey: ZKHWNGLEIUWTGF-JDLHVYKBSA-N
• XLogP: 12.24
• TPSA: 56.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.96
LogP ≤ 5	12.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]carbazole?

The IUPAC name of 1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]carbazole (CID 176637225) is 1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]carbazole.

What is the SMILES notation for 1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]carbazole?

The canonical SMILES for 1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]carbazole is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3nc(-c4c([2H])c([2H])c([2H])c5sc6c([2H])c([2H])c([2H])c([2H])c6c45)nc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c6oc7c([2H])c([2H])c([2H])c([2H])c7c6c([2H])c([2H])c54)n3)c([2H])c2[2H])c([2H])c1[2H].

What is the InChIKey of 1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]carbazole?

The InChIKey is ZKHWNGLEIUWTGF-JDLHVYKBSA-N. The full InChI is InChI=1S/C45H26N4OS/c1-2-11-27(12-3-1)28-21-23-29(24-22-28)43-46-44(34-16-10-20-39-40(34)33-15-6-9-19-38(33)51-39)48-45(47-43)49-35-17-7-4-14-32(35)41-36(49)26-25-31-30-13-5-8-18-37(30)50-42(31)41/h1-26H/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.

What are the key properties of 1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]carbazole?

1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]carbazole has a molecular weight of 696.96 g/mol, XLogP of 12.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 176637225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).