3-N-dibenzothiophen-3-yl-3-N'-(2,3,4,5,6-pentadeuteriophenyl)-3-N,3-N'-diphenyl-9,9'-spirobi[fluorene]-3,3'-diamine

C55H36N2S — CID 168791648

About 3-N-dibenzothiophen-3-yl-3-N'-(2,3,4,5,6-pentadeuteriophenyl)-3-N,3-N'-diphenyl-9,9'-spirobi[fluorene]-3,3'-diamine

3-N-dibenzothiophen-3-yl-3-N'-(2,3,4,5,6-pentadeuteriophenyl)-3-N,3-N'-diphenyl-9,9'-spirobi[fluorene]-3,3'-diamine (PubChem CID 168791648) has the molecular formula C55H36N2S and a molecular weight of 762.00 g/mol. Its IUPAC name is 3-N-dibenzothiophen-3-yl-3-N'-(2,3,4,5,6-pentadeuteriophenyl)-3-N,3-N'-diphenyl-9,9'-spirobi[fluorene]-3,3'-diamine.

Molecular Properties

• Compound Name: 3-N-dibenzothiophen-3-yl-3-N'-(2,3,4,5,6-pentadeuteriophenyl)-3-N,3-N'-diphenyl-9,9'-spirobi[fluorene]-3,3'-diamine
• PubChem CID: 168791648
• Molecular Formula: C55H36N2S
• Molecular Weight: 762.00 g/mol
• Exact Mass: 761.29
• IUPAC Name: 3-N-dibenzothiophen-3-yl-3-N'-(2,3,4,5,6-pentadeuteriophenyl)-3-N,3-N'-diphenyl-9,9'-spirobi[fluorene]-3,3'-diamine
• SMILES: [2H]c1c([2H])c([2H])c(N(c2ccccc2)c2ccc3c(c2)-c2ccccc2C32c3ccccc3-c3cc(N(c4ccccc4)c4ccc5c(c4)sc4ccccc45)ccc32)c([2H])c1[2H]
• InChI: InChI=1S/C55H36N2S/c1-4-16-37(17-5-1)56(38-18-6-2-7-19-38)40-29-32-51-47(34-40)43-22-10-13-25-49(43)55(51)50-26-14-11-23-44(50)48-35-41(30-33-52(48)55)57(39-20-8-3-9-21-39)42-28-31-46-45-24-12-15-27-53(45)58-54(46)36-42/h1-36H/i1D,4D,5D,16D,17D
• InChIKey: YBUFMUVVBMVRJM-FBTAHHKZSA-N
• XLogP: 15.34
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.00
LogP ≤ 5	15.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-N-dibenzothiophen-3-yl-3-N'-(2,3,4,5,6-pentadeuteriophenyl)-3-N,3-N'-diphenyl-9,9'-spirobi[fluorene]-3,3'-diamine?

The IUPAC name of 3-N-dibenzothiophen-3-yl-3-N'-(2,3,4,5,6-pentadeuteriophenyl)-3-N,3-N'-diphenyl-9,9'-spirobi[fluorene]-3,3'-diamine (CID 168791648) is 3-N-dibenzothiophen-3-yl-3-N'-(2,3,4,5,6-pentadeuteriophenyl)-3-N,3-N'-diphenyl-9,9'-spirobi[fluorene]-3,3'-diamine.

What is the SMILES notation for 3-N-dibenzothiophen-3-yl-3-N'-(2,3,4,5,6-pentadeuteriophenyl)-3-N,3-N'-diphenyl-9,9'-spirobi[fluorene]-3,3'-diamine?

The canonical SMILES for 3-N-dibenzothiophen-3-yl-3-N'-(2,3,4,5,6-pentadeuteriophenyl)-3-N,3-N'-diphenyl-9,9'-spirobi[fluorene]-3,3'-diamine is [2H]c1c([2H])c([2H])c(N(c2ccccc2)c2ccc3c(c2)-c2ccccc2C32c3ccccc3-c3cc(N(c4ccccc4)c4ccc5c(c4)sc4ccccc45)ccc32)c([2H])c1[2H].

What is the InChIKey of 3-N-dibenzothiophen-3-yl-3-N'-(2,3,4,5,6-pentadeuteriophenyl)-3-N,3-N'-diphenyl-9,9'-spirobi[fluorene]-3,3'-diamine?

The InChIKey is YBUFMUVVBMVRJM-FBTAHHKZSA-N. The full InChI is InChI=1S/C55H36N2S/c1-4-16-37(17-5-1)56(38-18-6-2-7-19-38)40-29-32-51-47(34-40)43-22-10-13-25-49(43)55(51)50-26-14-11-23-44(50)48-35-41(30-33-52(48)55)57(39-20-8-3-9-21-39)42-28-31-46-45-24-12-15-27-53(45)58-54(46)36-42/h1-36H/i1D,4D,5D,16D,17D.

What are the key properties of 3-N-dibenzothiophen-3-yl-3-N'-(2,3,4,5,6-pentadeuteriophenyl)-3-N,3-N'-diphenyl-9,9'-spirobi[fluorene]-3,3'-diamine?

3-N-dibenzothiophen-3-yl-3-N'-(2,3,4,5,6-pentadeuteriophenyl)-3-N,3-N'-diphenyl-9,9'-spirobi[fluorene]-3,3'-diamine has a molecular weight of 762.00 g/mol, XLogP of 15.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-dibenzothiophen-3-yl-3-N'-(2,3,4,5,6-pentadeuteriophenyl)-3-N,3-N'-diphenyl-9,9'-spirobi[fluorene]-3,3'-diamine is sourced from PubChem (CID 168791648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).