9-dibenzothiophen-2-yl-3-N-naphthalen-1-yl-9-(2,3,4,5,6-pentadeuteriophenyl)-3-N,6-N,6-N-triphenylfluorene-3,6-diamine

C59H40N2S — CID 156687603

About 9-dibenzothiophen-2-yl-3-N-naphthalen-1-yl-9-(2,3,4,5,6-pentadeuteriophenyl)-3-N,6-N,6-N-triphenylfluorene-3,6-diamine

9-dibenzothiophen-2-yl-3-N-naphthalen-1-yl-9-(2,3,4,5,6-pentadeuteriophenyl)-3-N,6-N,6-N-triphenylfluorene-3,6-diamine (PubChem CID 156687603) has the molecular formula C59H40N2S and a molecular weight of 814.08 g/mol. Its IUPAC name is 9-dibenzothiophen-2-yl-3-N-naphthalen-1-yl-9-(2,3,4,5,6-pentadeuteriophenyl)-3-N,6-N,6-N-triphenylfluorene-3,6-diamine.

Molecular Properties

• Compound Name: 9-dibenzothiophen-2-yl-3-N-naphthalen-1-yl-9-(2,3,4,5,6-pentadeuteriophenyl)-3-N,6-N,6-N-triphenylfluorene-3,6-diamine
• PubChem CID: 156687603
• Molecular Formula: C59H40N2S
• Molecular Weight: 814.08 g/mol
• Exact Mass: 813.32
• IUPAC Name: 9-dibenzothiophen-2-yl-3-N-naphthalen-1-yl-9-(2,3,4,5,6-pentadeuteriophenyl)-3-N,6-N,6-N-triphenylfluorene-3,6-diamine
• SMILES: [2H]c1c([2H])c([2H])c(C2(c3ccc4sc5ccccc5c4c3)c3ccc(N(c4ccccc4)c4ccccc4)cc3-c3cc(N(c4ccccc4)c4cccc5ccccc45)ccc32)c([2H])c1[2H]
• InChI: InChI=1S/C59H40N2S/c1-5-20-42(21-6-1)59(43-32-37-58-53(38-43)50-29-15-16-31-57(50)62-58)54-35-33-47(60(44-22-7-2-8-23-44)45-24-9-3-10-25-45)39-51(54)52-40-48(34-36-55(52)59)61(46-26-11-4-12-27-46)56-30-17-19-41-18-13-14-28-49(41)56/h1-40H/i1D,5D,6D,20D,21D
• InChIKey: SDUCSTXYHOTHHP-HDJCPTMBSA-N
• XLogP: 16.51
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.08
LogP ≤ 5	16.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 9-dibenzothiophen-2-yl-3-N-naphthalen-1-yl-9-(2,3,4,5,6-pentadeuteriophenyl)-3-N,6-N,6-N-triphenylfluorene-3,6-diamine?

The IUPAC name of 9-dibenzothiophen-2-yl-3-N-naphthalen-1-yl-9-(2,3,4,5,6-pentadeuteriophenyl)-3-N,6-N,6-N-triphenylfluorene-3,6-diamine (CID 156687603) is 9-dibenzothiophen-2-yl-3-N-naphthalen-1-yl-9-(2,3,4,5,6-pentadeuteriophenyl)-3-N,6-N,6-N-triphenylfluorene-3,6-diamine.

What is the SMILES notation for 9-dibenzothiophen-2-yl-3-N-naphthalen-1-yl-9-(2,3,4,5,6-pentadeuteriophenyl)-3-N,6-N,6-N-triphenylfluorene-3,6-diamine?

The canonical SMILES for 9-dibenzothiophen-2-yl-3-N-naphthalen-1-yl-9-(2,3,4,5,6-pentadeuteriophenyl)-3-N,6-N,6-N-triphenylfluorene-3,6-diamine is [2H]c1c([2H])c([2H])c(C2(c3ccc4sc5ccccc5c4c3)c3ccc(N(c4ccccc4)c4ccccc4)cc3-c3cc(N(c4ccccc4)c4cccc5ccccc45)ccc32)c([2H])c1[2H].

What is the InChIKey of 9-dibenzothiophen-2-yl-3-N-naphthalen-1-yl-9-(2,3,4,5,6-pentadeuteriophenyl)-3-N,6-N,6-N-triphenylfluorene-3,6-diamine?

The InChIKey is SDUCSTXYHOTHHP-HDJCPTMBSA-N. The full InChI is InChI=1S/C59H40N2S/c1-5-20-42(21-6-1)59(43-32-37-58-53(38-43)50-29-15-16-31-57(50)62-58)54-35-33-47(60(44-22-7-2-8-23-44)45-24-9-3-10-25-45)39-51(54)52-40-48(34-36-55(52)59)61(46-26-11-4-12-27-46)56-30-17-19-41-18-13-14-28-49(41)56/h1-40H/i1D,5D,6D,20D,21D.

What are the key properties of 9-dibenzothiophen-2-yl-3-N-naphthalen-1-yl-9-(2,3,4,5,6-pentadeuteriophenyl)-3-N,6-N,6-N-triphenylfluorene-3,6-diamine?

9-dibenzothiophen-2-yl-3-N-naphthalen-1-yl-9-(2,3,4,5,6-pentadeuteriophenyl)-3-N,6-N,6-N-triphenylfluorene-3,6-diamine has a molecular weight of 814.08 g/mol, XLogP of 16.51, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-dibenzothiophen-2-yl-3-N-naphthalen-1-yl-9-(2,3,4,5,6-pentadeuteriophenyl)-3-N,6-N,6-N-triphenylfluorene-3,6-diamine is sourced from PubChem (CID 156687603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).