9-dibenzothiophen-1-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-2-amine

C63H38N2S2 — CID 164794005

About 9-dibenzothiophen-1-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-2-amine

9-dibenzothiophen-1-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-2-amine (PubChem CID 164794005) has the molecular formula C63H38N2S2 and a molecular weight of 887.14 g/mol. Its IUPAC name is 9-dibenzothiophen-1-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-2-amine.

Molecular Properties

• Compound Name: 9-dibenzothiophen-1-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-2-amine
• PubChem CID: 164794005
• Molecular Formula: C63H38N2S2
• Molecular Weight: 887.14 g/mol
• Exact Mass: 886.25
• IUPAC Name: 9-dibenzothiophen-1-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-2-amine
• SMILES: c1ccc2c(c1)Sc1cc(N(c3ccc4c5ccccc5n(-c5cccc6sc7ccccc7c56)c4c3)c3cccc4ccccc34)ccc1C21c2ccccc2-c2cccc3cccc1c23
• InChI: InChI=1S/C63H38N2S2/c1-2-19-43-39(15-1)16-13-28-53(43)64(41-33-35-46-45-21-4-8-27-54(45)65(56(46)37-41)55-29-14-32-59-62(55)48-22-5-9-30-57(48)66-59)42-34-36-51-60(38-42)67-58-31-10-7-25-50(58)63(51)49-24-6-3-20-44(49)47-23-11-17-40-18-12-26-52(63)61(40)47/h1-38H
• InChIKey: FOTLJPAHUKRFCD-UHFFFAOYSA-N
• XLogP: 17.76
• TPSA: 8.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.14
LogP ≤ 5	17.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-dibenzothiophen-1-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-2-amine?

The IUPAC name of 9-dibenzothiophen-1-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-2-amine (CID 164794005) is 9-dibenzothiophen-1-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-2-amine.

What is the SMILES notation for 9-dibenzothiophen-1-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-2-amine?

The canonical SMILES for 9-dibenzothiophen-1-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-2-amine is c1ccc2c(c1)Sc1cc(N(c3ccc4c5ccccc5n(-c5cccc6sc7ccccc7c56)c4c3)c3cccc4ccccc34)ccc1C21c2ccccc2-c2cccc3cccc1c23.

What is the InChIKey of 9-dibenzothiophen-1-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-2-amine?

The InChIKey is FOTLJPAHUKRFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H38N2S2/c1-2-19-43-39(15-1)16-13-28-53(43)64(41-33-35-46-45-21-4-8-27-54(45)65(56(46)37-41)55-29-14-32-59-62(55)48-22-5-9-30-57(48)66-59)42-34-36-51-60(38-42)67-58-31-10-7-25-50(58)63(51)49-24-6-3-20-44(49)47-23-11-17-40-18-12-26-52(63)61(40)47/h1-38H.

What are the key properties of 9-dibenzothiophen-1-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-2-amine?

9-dibenzothiophen-1-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-2-amine has a molecular weight of 887.14 g/mol, XLogP of 17.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-dibenzothiophen-1-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-3'-ylcarbazol-2-amine is sourced from PubChem (CID 164794005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).