1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,6,8,9-hexadeuterio-7-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)dibenzothiophen-1-yl]carbazole

C36H21NOS — CID 170688581

About 1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,6,8,9-hexadeuterio-7-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)dibenzothiophen-1-yl]carbazole

1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,6,8,9-hexadeuterio-7-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)dibenzothiophen-1-yl]carbazole (PubChem CID 170688581) has the molecular formula C36H21NOS and a molecular weight of 536.77 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,6,8,9-hexadeuterio-7-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)dibenzothiophen-1-yl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,6,8,9-hexadeuterio-7-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)dibenzothiophen-1-yl]carbazole
• PubChem CID: 170688581
• Molecular Formula: C36H21NOS
• Molecular Weight: 536.77 g/mol
• Exact Mass: 536.27
• IUPAC Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,6,8,9-hexadeuterio-7-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)dibenzothiophen-1-yl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c2c(oc3c(-c4c([2H])c([2H])c5c(sc6c([2H])c([2H])c([2H])c(-n7c8c([2H])c([2H])c([2H])c([2H])c8c8c([2H])c([2H])c([2H])c([2H])c87)c65)c4[2H])c([2H])c([2H])c([2H])c32)c1[2H]
• InChI: InChI=1S/C36H21NOS/c1-4-14-29-24(9-1)25-10-2-5-15-30(25)37(29)31-16-8-18-33-35(31)28-20-19-22(21-34(28)39-33)23-12-7-13-27-26-11-3-6-17-32(26)38-36(23)27/h1-21H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D
• InChIKey: XLHHJRSCPZPRJG-DWNMPCLQSA-N
• XLogP: 10.72
• TPSA: 18.07 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.77
LogP ≤ 5	10.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,6,8,9-hexadeuterio-7-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)dibenzothiophen-1-yl]carbazole?

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,6,8,9-hexadeuterio-7-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)dibenzothiophen-1-yl]carbazole (CID 170688581) is 1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,6,8,9-hexadeuterio-7-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)dibenzothiophen-1-yl]carbazole.

What is the SMILES notation for 1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,6,8,9-hexadeuterio-7-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)dibenzothiophen-1-yl]carbazole?

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,6,8,9-hexadeuterio-7-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)dibenzothiophen-1-yl]carbazole is [2H]c1c([2H])c([2H])c2c(oc3c(-c4c([2H])c([2H])c5c(sc6c([2H])c([2H])c([2H])c(-n7c8c([2H])c([2H])c([2H])c([2H])c8c8c([2H])c([2H])c([2H])c([2H])c87)c65)c4[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-[2,3,4,6,8,9-hexadeuterio-7-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)dibenzothiophen-1-yl]carbazole?

The InChIKey is XLHHJRSCPZPRJG-DWNMPCLQSA-N. The full InChI is InChI=1S/C36H21NOS/c1-4-14-29-24(9-1)25-10-2-5-15-30(25)37(29)31-16-8-18-33-35(31)28-20-19-22(21-34(28)39-33)23-12-7-13-27-26-11-3-6-17-32(26)38-36(23)27/h1-21H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D.

What are the key properties of 1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,6,8,9-hexadeuterio-7-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)dibenzothiophen-1-yl]carbazole?

1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,6,8,9-hexadeuterio-7-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)dibenzothiophen-1-yl]carbazole has a molecular weight of 536.77 g/mol, XLogP of 10.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,6,8,9-hexadeuterio-7-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)dibenzothiophen-1-yl]carbazole is sourced from PubChem (CID 170688581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).