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

C81H51NOS — CID 138477465

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

N-[2-(9,9-diphenylfluoren-4-yl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-4-amine (PubChem CID 138477465) has the molecular formula C81H51NOS and a molecular weight of 1086.37 g/mol. Its IUPAC name is N-[2-(9,9-diphenylfluoren-4-yl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-4-amine.

Molecular Properties

• Compound Name: N-[2-(9,9-diphenylfluoren-4-yl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-4-amine
• PubChem CID: 138477465
• Molecular Formula: C81H51NOS
• Molecular Weight: 1086.37 g/mol
• Exact Mass: 1085.37
• IUPAC Name: N-[2-(9,9-diphenylfluoren-4-yl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-4-amine
• SMILES: c1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4ccccc4N(c4ccc5c(c4)C4(c6ccccc6Sc6ccccc64)c4ccccc4-5)c4cccc5c4-c4ccccc4C54c5ccccc5Oc5ccccc54)cccc32)cc1
• InChI: InChI=1S/C81H51NOS/c1-3-25-52(26-4-1)79(53-27-5-2-6-28-53)62-35-12-8-31-59(62)77-58(33-23-41-68(77)79)57-30-10-18-43-71(57)82(54-49-50-56-55-29-7-11-34-61(55)81(70(56)51-54)66-39-16-21-47-75(66)84-76-48-22-17-40-67(76)81)72-44-24-42-69-78(72)60-32-9-13-36-63(60)80(69)64-37-14-19-45-73(64)83-74-46-20-15-38-65(74)80/h1-51H
• InChIKey: DWKQGYIREZRZBV-UHFFFAOYSA-N
• XLogP: 20.48
• TPSA: 12.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1086.37
LogP ≤ 5	20.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[2-(9,9-diphenylfluoren-4-yl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-4-amine (CID 138477465) is N-[2-(9,9-diphenylfluoren-4-yl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-4-amine.

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

The canonical SMILES for N-[2-(9,9-diphenylfluoren-4-yl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-4-amine is c1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4ccccc4N(c4ccc5c(c4)C4(c6ccccc6Sc6ccccc64)c4ccccc4-5)c4cccc5c4-c4ccccc4C54c5ccccc5Oc5ccccc54)cccc32)cc1.

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

The InChIKey is DWKQGYIREZRZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H51NOS/c1-3-25-52(26-4-1)79(53-27-5-2-6-28-53)62-35-12-8-31-59(62)77-58(33-23-41-68(77)79)57-30-10-18-43-71(57)82(54-49-50-56-55-29-7-11-34-61(55)81(70(56)51-54)66-39-16-21-47-75(66)84-76-48-22-17-40-67(76)81)72-44-24-42-69-78(72)60-32-9-13-36-63(60)80(69)64-37-14-19-45-73(64)83-74-46-20-15-38-65(74)80/h1-51H.

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

N-[2-(9,9-diphenylfluoren-4-yl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-4-amine has a molecular weight of 1086.37 g/mol, XLogP of 20.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(9,9-diphenylfluoren-4-yl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-4-amine is sourced from PubChem (CID 138477465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).