N-(4-carbazol-9-ylphenyl)-2,3,4,6,8,9-hexadeuterio-N-[2,3,4,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-1-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-1-amine

C54H34N2S2 — CID 171588924

About N-(4-carbazol-9-ylphenyl)-2,3,4,6,8,9-hexadeuterio-N-[2,3,4,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-1-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-1-amine

N-(4-carbazol-9-ylphenyl)-2,3,4,6,8,9-hexadeuterio-N-[2,3,4,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-1-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-1-amine (PubChem CID 171588924) has the molecular formula C54H34N2S2 and a molecular weight of 797.15 g/mol. Its IUPAC name is N-(4-carbazol-9-ylphenyl)-2,3,4,6,8,9-hexadeuterio-N-[2,3,4,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-1-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-1-amine.

Molecular Properties

• Compound Name: N-(4-carbazol-9-ylphenyl)-2,3,4,6,8,9-hexadeuterio-N-[2,3,4,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-1-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-1-amine
• PubChem CID: 171588924
• Molecular Formula: C54H34N2S2
• Molecular Weight: 797.15 g/mol
• Exact Mass: 796.35
• IUPAC Name: N-(4-carbazol-9-ylphenyl)-2,3,4,6,8,9-hexadeuterio-N-[2,3,4,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-1-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-1-amine
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(sc4c([2H])c([2H])c([2H])c(N(c5ccc(-n6c7ccccc7c7ccccc76)cc5)c5c([2H])c([2H])c([2H])c6sc7c([2H])c(-c8c([2H])c([2H])c([2H])c([2H])c8[2H])c([2H])c([2H])c7c56)c43)c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C54H34N2S2/c1-3-13-35(14-4-1)37-25-31-43-51(33-37)57-49-23-11-21-47(53(43)49)56(40-29-27-39(28-30-40)55-45-19-9-7-17-41(45)42-18-8-10-20-46(42)55)48-22-12-24-50-54(48)44-32-26-38(34-52(44)58-50)36-15-5-2-6-16-36/h1-34H/i1D,2D,3D,4D,5D,6D,11D,12D,13D,14D,15D,16D,21D,22D,23D,24D,25D,26D,31D,32D,33D,34D
• InChIKey: ARHJQNOOZKXSMS-AIAWOJCRSA-N
• XLogP: 16.32
• TPSA: 8.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.15
LogP ≤ 5	16.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(4-carbazol-9-ylphenyl)-2,3,4,6,8,9-hexadeuterio-N-[2,3,4,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-1-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-1-amine?

The IUPAC name of N-(4-carbazol-9-ylphenyl)-2,3,4,6,8,9-hexadeuterio-N-[2,3,4,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-1-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-1-amine (CID 171588924) is N-(4-carbazol-9-ylphenyl)-2,3,4,6,8,9-hexadeuterio-N-[2,3,4,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-1-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-1-amine.

What is the SMILES notation for N-(4-carbazol-9-ylphenyl)-2,3,4,6,8,9-hexadeuterio-N-[2,3,4,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-1-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-1-amine?

The canonical SMILES for N-(4-carbazol-9-ylphenyl)-2,3,4,6,8,9-hexadeuterio-N-[2,3,4,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-1-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-1-amine is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(sc4c([2H])c([2H])c([2H])c(N(c5ccc(-n6c7ccccc7c7ccccc76)cc5)c5c([2H])c([2H])c([2H])c6sc7c([2H])c(-c8c([2H])c([2H])c([2H])c([2H])c8[2H])c([2H])c([2H])c7c56)c43)c2[2H])c([2H])c1[2H].

What is the InChIKey of N-(4-carbazol-9-ylphenyl)-2,3,4,6,8,9-hexadeuterio-N-[2,3,4,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-1-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-1-amine?

The InChIKey is ARHJQNOOZKXSMS-AIAWOJCRSA-N. The full InChI is InChI=1S/C54H34N2S2/c1-3-13-35(14-4-1)37-25-31-43-51(33-37)57-49-23-11-21-47(53(43)49)56(40-29-27-39(28-30-40)55-45-19-9-7-17-41(45)42-18-8-10-20-46(42)55)48-22-12-24-50-54(48)44-32-26-38(34-52(44)58-50)36-15-5-2-6-16-36/h1-34H/i1D,2D,3D,4D,5D,6D,11D,12D,13D,14D,15D,16D,21D,22D,23D,24D,25D,26D,31D,32D,33D,34D.

What are the key properties of N-(4-carbazol-9-ylphenyl)-2,3,4,6,8,9-hexadeuterio-N-[2,3,4,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-1-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-1-amine?

N-(4-carbazol-9-ylphenyl)-2,3,4,6,8,9-hexadeuterio-N-[2,3,4,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-1-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-1-amine has a molecular weight of 797.15 g/mol, XLogP of 16.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-carbazol-9-ylphenyl)-2,3,4,6,8,9-hexadeuterio-N-[2,3,4,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-1-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-1-amine is sourced from PubChem (CID 171588924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).