N-[3-(9,9-diphenylfluoren-2-yl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-xanthene]-2-amine

C81H51NOS — CID 138477229

About N-[3-(9,9-diphenylfluoren-2-yl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-xanthene]-2-amine

N-[3-(9,9-diphenylfluoren-2-yl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-xanthene]-2-amine (PubChem CID 138477229) has the molecular formula C81H51NOS and a molecular weight of 1086.37 g/mol. Its IUPAC name is N-[3-(9,9-diphenylfluoren-2-yl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-xanthene]-2-amine.

Molecular Properties

• Compound Name: N-[3-(9,9-diphenylfluoren-2-yl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-xanthene]-2-amine
• PubChem CID: 138477229
• Molecular Formula: C81H51NOS
• Molecular Weight: 1086.37 g/mol
• Exact Mass: 1085.37
• IUPAC Name: N-[3-(9,9-diphenylfluoren-2-yl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-xanthene]-2-amine
• SMILES: c1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(-c4cccc(N(c5ccc6c(c5)-c5ccccc5C65c6ccccc6Sc6ccccc65)c5ccc6c(c5)C5(c7ccccc7Oc7ccccc75)c5ccccc5-6)c4)cc32)cc1
• InChI: InChI=1S/C81H51NOS/c1-3-23-54(24-4-1)79(55-25-5-2-6-26-55)65-31-10-7-28-59(65)62-45-42-53(49-73(62)79)52-22-21-27-56(48-52)82(57-44-47-68-64(50-57)61-30-9-12-33-67(61)80(68)71-36-15-19-40-77(71)84-78-41-20-16-37-72(78)80)58-43-46-63-60-29-8-11-32-66(60)81(74(63)51-58)69-34-13-17-38-75(69)83-76-39-18-14-35-70(76)81/h1-51H
• InChIKey: VUAQAFDWQHZUCL-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-[3-(9,9-diphenylfluoren-2-yl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-xanthene]-2-amine?

The IUPAC name of N-[3-(9,9-diphenylfluoren-2-yl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-xanthene]-2-amine (CID 138477229) is N-[3-(9,9-diphenylfluoren-2-yl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-xanthene]-2-amine.

What is the SMILES notation for N-[3-(9,9-diphenylfluoren-2-yl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-xanthene]-2-amine?

The canonical SMILES for N-[3-(9,9-diphenylfluoren-2-yl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-xanthene]-2-amine is c1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(-c4cccc(N(c5ccc6c(c5)-c5ccccc5C65c6ccccc6Sc6ccccc65)c5ccc6c(c5)C5(c7ccccc7Oc7ccccc75)c5ccccc5-6)c4)cc32)cc1.

What is the InChIKey of N-[3-(9,9-diphenylfluoren-2-yl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-xanthene]-2-amine?

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

What are the key properties of N-[3-(9,9-diphenylfluoren-2-yl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-xanthene]-2-amine?

N-[3-(9,9-diphenylfluoren-2-yl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-xanthene]-2-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-[3-(9,9-diphenylfluoren-2-yl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-xanthene]-2-amine is sourced from PubChem (CID 138477229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).