N-(4-dibenzothiophen-3-ylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine

C68H41NOS2 — CID 138477237

About N-(4-dibenzothiophen-3-ylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine

N-(4-dibenzothiophen-3-ylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine (PubChem CID 138477237) has the molecular formula C68H41NOS2 and a molecular weight of 952.22 g/mol. Its IUPAC name is N-(4-dibenzothiophen-3-ylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine.

Molecular Properties

• Compound Name: N-(4-dibenzothiophen-3-ylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine
• PubChem CID: 138477237
• Molecular Formula: C68H41NOS2
• Molecular Weight: 952.22 g/mol
• Exact Mass: 951.26
• IUPAC Name: N-(4-dibenzothiophen-3-ylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine
• SMILES: c1ccc2c(c1)Oc1ccccc1C21c2ccccc2-c2cc(N(c3ccc(-c4ccc5c(c4)sc4ccccc45)cc3)c3cccc4c3-c3ccccc3C43c4ccccc4Sc4ccccc43)ccc21
• InChI: InChI=1S/C68H41NOS2/c1-4-19-51-46(16-1)50-41-45(37-39-53(50)67(51)54-21-6-10-27-60(54)70-61-28-11-7-22-55(61)67)69(44-35-32-42(33-36-44)43-34-38-48-47-17-3-12-29-62(47)71-65(48)40-43)59-26-15-25-58-66(59)49-18-2-5-20-52(49)68(58)56-23-8-13-30-63(56)72-64-31-14-9-24-57(64)68/h1-41H
• InChIKey: QXPDGLYZYGLYLK-UHFFFAOYSA-N
• XLogP: 18.49
• TPSA: 12.47 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	952.22
LogP ≤ 5	18.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-3-ylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine?

The IUPAC name of N-(4-dibenzothiophen-3-ylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine (CID 138477237) is N-(4-dibenzothiophen-3-ylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine.

What is the SMILES notation for N-(4-dibenzothiophen-3-ylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine?

The canonical SMILES for N-(4-dibenzothiophen-3-ylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine is c1ccc2c(c1)Oc1ccccc1C21c2ccccc2-c2cc(N(c3ccc(-c4ccc5c(c4)sc4ccccc45)cc3)c3cccc4c3-c3ccccc3C43c4ccccc4Sc4ccccc43)ccc21.

What is the InChIKey of N-(4-dibenzothiophen-3-ylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine?

The InChIKey is QXPDGLYZYGLYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H41NOS2/c1-4-19-51-46(16-1)50-41-45(37-39-53(50)67(51)54-21-6-10-27-60(54)70-61-28-11-7-22-55(61)67)69(44-35-32-42(33-36-44)43-34-38-48-47-17-3-12-29-62(47)71-65(48)40-43)59-26-15-25-58-66(59)49-18-2-5-20-52(49)68(58)56-23-8-13-30-63(56)72-64-31-14-9-24-57(64)68/h1-41H.

What are the key properties of N-(4-dibenzothiophen-3-ylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine?

N-(4-dibenzothiophen-3-ylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine has a molecular weight of 952.22 g/mol, XLogP of 18.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-dibenzothiophen-3-ylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine is sourced from PubChem (CID 138477237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).