N-(9,9-diphenylfluoren-4-yl)-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-thioxanthene]-2-amine

C75H47NS2 — CID 138476709

About N-(9,9-diphenylfluoren-4-yl)-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-thioxanthene]-2-amine

N-(9,9-diphenylfluoren-4-yl)-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-thioxanthene]-2-amine (PubChem CID 138476709) has the molecular formula C75H47NS2 and a molecular weight of 1026.34 g/mol. Its IUPAC name is N-(9,9-diphenylfluoren-4-yl)-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-thioxanthene]-2-amine.

Molecular Properties

• Compound Name: N-(9,9-diphenylfluoren-4-yl)-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-thioxanthene]-2-amine
• PubChem CID: 138476709
• Molecular Formula: C75H47NS2
• Molecular Weight: 1026.34 g/mol
• Exact Mass: 1025.31
• IUPAC Name: N-(9,9-diphenylfluoren-4-yl)-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-thioxanthene]-2-amine
• SMILES: c1ccc(C2(c3ccccc3)c3ccccc3-c3c(N(c4ccc5c(c4)C4(c6ccccc6Sc6ccccc64)c4ccccc4-5)c4ccc5c(c4)C4(c6ccccc6Sc6ccccc64)c4ccccc4-5)cccc32)cc1
• InChI: InChI=1S/C75H47NS2/c1-3-22-48(23-4-1)73(49-24-5-2-6-25-49)59-31-12-9-28-56(59)72-64(73)36-21-37-67(72)76(50-42-44-54-52-26-7-10-29-57(52)74(65(54)46-50)60-32-13-17-38-68(60)77-69-39-18-14-33-61(69)74)51-43-45-55-53-27-8-11-30-58(53)75(66(55)47-51)62-34-15-19-40-70(62)78-71-41-20-16-35-63(71)75/h1-47H
• InChIKey: NGOBQUYQJSWYMJ-UHFFFAOYSA-N
• XLogP: 19.17
• TPSA: 3.24 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1026.34
LogP ≤ 5	19.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(9,9-diphenylfluoren-4-yl)-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-thioxanthene]-2-amine?

The IUPAC name of N-(9,9-diphenylfluoren-4-yl)-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-thioxanthene]-2-amine (CID 138476709) is N-(9,9-diphenylfluoren-4-yl)-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-thioxanthene]-2-amine.

What is the SMILES notation for N-(9,9-diphenylfluoren-4-yl)-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-thioxanthene]-2-amine?

The canonical SMILES for N-(9,9-diphenylfluoren-4-yl)-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-thioxanthene]-2-amine is c1ccc(C2(c3ccccc3)c3ccccc3-c3c(N(c4ccc5c(c4)C4(c6ccccc6Sc6ccccc64)c4ccccc4-5)c4ccc5c(c4)C4(c6ccccc6Sc6ccccc64)c4ccccc4-5)cccc32)cc1.

What is the InChIKey of N-(9,9-diphenylfluoren-4-yl)-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-thioxanthene]-2-amine?

The InChIKey is NGOBQUYQJSWYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H47NS2/c1-3-22-48(23-4-1)73(49-24-5-2-6-25-49)59-31-12-9-28-56(59)72-64(73)36-21-37-67(72)76(50-42-44-54-52-26-7-10-29-57(52)74(65(54)46-50)60-32-13-17-38-68(60)77-69-39-18-14-33-61(69)74)51-43-45-55-53-27-8-11-30-58(53)75(66(55)47-51)62-34-15-19-40-70(62)78-71-41-20-16-35-63(71)75/h1-47H.

What are the key properties of N-(9,9-diphenylfluoren-4-yl)-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-thioxanthene]-2-amine?

N-(9,9-diphenylfluoren-4-yl)-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-thioxanthene]-2-amine has a molecular weight of 1026.34 g/mol, XLogP of 19.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(9,9-diphenylfluoren-4-yl)-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-thioxanthene]-2-amine is sourced from PubChem (CID 138476709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).