1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole

C45H26N4OS — CID 164932971

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

1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole (PubChem CID 164932971) has the molecular formula C45H26N4OS and a molecular weight of 690.92 g/mol. Its IUPAC name is 1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole
• PubChem CID: 164932971
• Molecular Formula: C45H26N4OS
• Molecular Weight: 690.92 g/mol
• Exact Mass: 690.31
• IUPAC Name: 1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c(c3)oc3cccc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c34)nc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c5sc6c([2H])c([2H])c([2H])c([2H])c6c5c([2H])c([2H])c43)n2)c([2H])c1[2H]
• InChI: InChI=1S/C45H26N4OS/c1-3-12-27(13-4-1)30-18-11-20-37-40(30)34-23-22-29(26-38(34)50-37)44-46-43(28-14-5-2-6-15-28)47-45(48-44)49-35-19-9-7-17-33(35)41-36(49)25-24-32-31-16-8-10-21-39(31)51-42(32)41/h1-26H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,12D,13D,14D,15D,16D,17D,19D,21D,24D,25D
• InChIKey: ZUZUBGWJCKJIJT-XLHFUNAOSA-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	690.92
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-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole?

The IUPAC name of 1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole (CID 164932971) is 1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole.

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

The canonical SMILES for 1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c(c3)oc3cccc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c34)nc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c5sc6c([2H])c([2H])c([2H])c([2H])c6c5c([2H])c([2H])c43)n2)c([2H])c1[2H].

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

The InChIKey is ZUZUBGWJCKJIJT-XLHFUNAOSA-N. The full InChI is InChI=1S/C45H26N4OS/c1-3-12-27(13-4-1)30-18-11-20-37-40(30)34-23-22-29(26-38(34)50-37)44-46-43(28-14-5-2-6-15-28)47-45(48-44)49-35-19-9-7-17-33(35)41-36(49)25-24-32-31-16-8-10-21-39(31)51-42(32)41/h1-26H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,12D,13D,14D,15D,16D,17D,19D,21D,24D,25D.

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

1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 690.92 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-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 164932971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).