9-dibenzothiophen-1-yl-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-3-N-naphthalen-2-yl-3-N,6-N,6-N-triphenylfluorene-3,6-diamine

C63H42N2S — CID 156687280

About 9-dibenzothiophen-1-yl-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-3-N-naphthalen-2-yl-3-N,6-N,6-N-triphenylfluorene-3,6-diamine

9-dibenzothiophen-1-yl-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-3-N-naphthalen-2-yl-3-N,6-N,6-N-triphenylfluorene-3,6-diamine (PubChem CID 156687280) has the molecular formula C63H42N2S and a molecular weight of 866.15 g/mol. Its IUPAC name is 9-dibenzothiophen-1-yl-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-3-N-naphthalen-2-yl-3-N,6-N,6-N-triphenylfluorene-3,6-diamine.

Molecular Properties

• Compound Name: 9-dibenzothiophen-1-yl-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-3-N-naphthalen-2-yl-3-N,6-N,6-N-triphenylfluorene-3,6-diamine
• PubChem CID: 156687280
• Molecular Formula: C63H42N2S
• Molecular Weight: 866.15 g/mol
• Exact Mass: 865.35
• IUPAC Name: 9-dibenzothiophen-1-yl-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-3-N-naphthalen-2-yl-3-N,6-N,6-N-triphenylfluorene-3,6-diamine
• SMILES: [2H]c1c([2H])c([2H])c2c([2H])c(C3(c4cccc5sc6ccccc6c45)c4ccc(N(c5ccccc5)c5ccccc5)cc4-c4cc(N(c5ccccc5)c5ccc6ccccc6c5)ccc43)c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C63H42N2S/c1-4-21-48(22-5-1)64(49-23-6-2-7-24-49)52-35-37-57-55(41-52)56-42-53(65(50-25-8-3-9-26-50)51-34-32-44-18-11-13-20-46(44)40-51)36-38-58(56)63(57,47-33-31-43-17-10-12-19-45(43)39-47)59-28-16-30-61-62(59)54-27-14-15-29-60(54)66-61/h1-42H/i10D,12D,17D,19D,31D,33D,39D
• InChIKey: DMGFBDBGGJQKEZ-JCKGUTRDSA-N
• XLogP: 17.66
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.15
LogP ≤ 5	17.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 9-dibenzothiophen-1-yl-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-3-N-naphthalen-2-yl-3-N,6-N,6-N-triphenylfluorene-3,6-diamine?

The IUPAC name of 9-dibenzothiophen-1-yl-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-3-N-naphthalen-2-yl-3-N,6-N,6-N-triphenylfluorene-3,6-diamine (CID 156687280) is 9-dibenzothiophen-1-yl-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-3-N-naphthalen-2-yl-3-N,6-N,6-N-triphenylfluorene-3,6-diamine.

What is the SMILES notation for 9-dibenzothiophen-1-yl-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-3-N-naphthalen-2-yl-3-N,6-N,6-N-triphenylfluorene-3,6-diamine?

The canonical SMILES for 9-dibenzothiophen-1-yl-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-3-N-naphthalen-2-yl-3-N,6-N,6-N-triphenylfluorene-3,6-diamine is [2H]c1c([2H])c([2H])c2c([2H])c(C3(c4cccc5sc6ccccc6c45)c4ccc(N(c5ccccc5)c5ccccc5)cc4-c4cc(N(c5ccccc5)c5ccc6ccccc6c5)ccc43)c([2H])c([2H])c2c1[2H].

What is the InChIKey of 9-dibenzothiophen-1-yl-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-3-N-naphthalen-2-yl-3-N,6-N,6-N-triphenylfluorene-3,6-diamine?

The InChIKey is DMGFBDBGGJQKEZ-JCKGUTRDSA-N. The full InChI is InChI=1S/C63H42N2S/c1-4-21-48(22-5-1)64(49-23-6-2-7-24-49)52-35-37-57-55(41-52)56-42-53(65(50-25-8-3-9-26-50)51-34-32-44-18-11-13-20-46(44)40-51)36-38-58(56)63(57,47-33-31-43-17-10-12-19-45(43)39-47)59-28-16-30-61-62(59)54-27-14-15-29-60(54)66-61/h1-42H/i10D,12D,17D,19D,31D,33D,39D.

What are the key properties of 9-dibenzothiophen-1-yl-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-3-N-naphthalen-2-yl-3-N,6-N,6-N-triphenylfluorene-3,6-diamine?

9-dibenzothiophen-1-yl-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-3-N-naphthalen-2-yl-3-N,6-N,6-N-triphenylfluorene-3,6-diamine has a molecular weight of 866.15 g/mol, XLogP of 17.66, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-dibenzothiophen-1-yl-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-3-N-naphthalen-2-yl-3-N,6-N,6-N-triphenylfluorene-3,6-diamine is sourced from PubChem (CID 156687280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).