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

C51H33NS — CID 156687400

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

9-dibenzothiophen-1-yl-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-naphthalen-1-yl-N-phenylfluoren-3-amine (PubChem CID 156687400) has the molecular formula C51H33NS and a molecular weight of 698.94 g/mol. Its IUPAC name is 9-dibenzothiophen-1-yl-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-naphthalen-1-yl-N-phenylfluoren-3-amine.

Molecular Properties

• Compound Name: 9-dibenzothiophen-1-yl-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-naphthalen-1-yl-N-phenylfluoren-3-amine
• PubChem CID: 156687400
• Molecular Formula: C51H33NS
• Molecular Weight: 698.94 g/mol
• Exact Mass: 698.28
• IUPAC Name: 9-dibenzothiophen-1-yl-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-naphthalen-1-yl-N-phenylfluoren-3-amine
• SMILES: [2H]c1c([2H])c([2H])c2c(C3(c4cccc5sc6ccccc6c45)c4ccccc4-c4cc(N(c5ccccc5)c5cccc6ccccc56)ccc43)c([2H])c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C51H33NS/c1-2-19-36(20-3-1)52(47-28-13-18-35-16-5-7-22-39(35)47)37-31-32-45-42(33-37)40-23-8-10-25-44(40)51(45,43-26-12-17-34-15-4-6-21-38(34)43)46-27-14-30-49-50(46)41-24-9-11-29-48(41)53-49/h1-33H/i4D,6D,12D,15D,17D,21D,26D
• InChIKey: AXBRKWHDBJBKPL-BKHXBMEQSA-N
• XLogP: 14.19
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.94
LogP ≤ 5	14.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 9-dibenzothiophen-1-yl-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-naphthalen-1-yl-N-phenylfluoren-3-amine (CID 156687400) is 9-dibenzothiophen-1-yl-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-naphthalen-1-yl-N-phenylfluoren-3-amine.

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

The canonical SMILES for 9-dibenzothiophen-1-yl-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-naphthalen-1-yl-N-phenylfluoren-3-amine is [2H]c1c([2H])c([2H])c2c(C3(c4cccc5sc6ccccc6c45)c4ccccc4-c4cc(N(c5ccccc5)c5cccc6ccccc56)ccc43)c([2H])c([2H])c([2H])c2c1[2H].

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

The InChIKey is AXBRKWHDBJBKPL-BKHXBMEQSA-N. The full InChI is InChI=1S/C51H33NS/c1-2-19-36(20-3-1)52(47-28-13-18-35-16-5-7-22-39(35)47)37-31-32-45-42(33-37)40-23-8-10-25-44(40)51(45,43-26-12-17-34-15-4-6-21-38(34)43)46-27-14-30-49-50(46)41-24-9-11-29-48(41)53-49/h1-33H/i4D,6D,12D,15D,17D,21D,26D.

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

9-dibenzothiophen-1-yl-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-naphthalen-1-yl-N-phenylfluoren-3-amine has a molecular weight of 698.94 g/mol, XLogP of 14.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-dibenzothiophen-1-yl-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-naphthalen-1-yl-N-phenylfluoren-3-amine is sourced from PubChem (CID 156687400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).