N-(9,9'-spirobi[fluorene]-2-yl)-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine

C75H45NOS — CID 138477601

About N-(9,9'-spirobi[fluorene]-2-yl)-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine

N-(9,9'-spirobi[fluorene]-2-yl)-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine (PubChem CID 138477601) has the molecular formula C75H45NOS and a molecular weight of 1008.26 g/mol. Its IUPAC name is N-(9,9'-spirobi[fluorene]-2-yl)-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine.

Molecular Properties

• Compound Name: N-(9,9'-spirobi[fluorene]-2-yl)-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine
• PubChem CID: 138477601
• Molecular Formula: C75H45NOS
• Molecular Weight: 1008.26 g/mol
• Exact Mass: 1007.32
• IUPAC Name: N-(9,9'-spirobi[fluorene]-2-yl)-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine
• SMILES: c1ccc2c(c1)Oc1ccccc1C21c2ccccc2-c2cc(N(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)c3cccc4c3-c3ccccc3C43c4ccccc4Sc4ccccc43)ccc21
• InChI: InChI=1S/C75H45NOS/c1-6-25-55-48(20-1)49-21-2-7-26-56(49)73(55)57-27-8-3-22-50(57)52-42-40-47(45-66(52)73)76(46-41-43-60-54(44-46)51-23-4-9-28-58(51)74(60)61-30-11-15-36-68(61)77-69-37-16-12-31-62(69)74)67-35-19-34-65-72(67)53-24-5-10-29-59(53)75(65)63-32-13-17-38-70(63)78-71-39-18-14-33-64(71)75/h1-45H
• InChIKey: QHRACKQMHJKTRO-UHFFFAOYSA-N
• XLogP: 18.80
• TPSA: 12.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1008.26
LogP ≤ 5	18.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(9,9'-spirobi[fluorene]-2-yl)-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine?

The IUPAC name of N-(9,9'-spirobi[fluorene]-2-yl)-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine (CID 138477601) is N-(9,9'-spirobi[fluorene]-2-yl)-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine.

What is the SMILES notation for N-(9,9'-spirobi[fluorene]-2-yl)-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine?

The canonical SMILES for N-(9,9'-spirobi[fluorene]-2-yl)-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine is c1ccc2c(c1)Oc1ccccc1C21c2ccccc2-c2cc(N(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)c3cccc4c3-c3ccccc3C43c4ccccc4Sc4ccccc43)ccc21.

What is the InChIKey of N-(9,9'-spirobi[fluorene]-2-yl)-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine?

The InChIKey is QHRACKQMHJKTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H45NOS/c1-6-25-55-48(20-1)49-21-2-7-26-56(49)73(55)57-27-8-3-22-50(57)52-42-40-47(45-66(52)73)76(46-41-43-60-54(44-46)51-23-4-9-28-58(51)74(60)61-30-11-15-36-68(61)77-69-37-16-12-31-62(69)74)67-35-19-34-65-72(67)53-24-5-10-29-59(53)75(65)63-32-13-17-38-70(63)78-71-39-18-14-33-64(71)75/h1-45H.

What are the key properties of N-(9,9'-spirobi[fluorene]-2-yl)-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine?

N-(9,9'-spirobi[fluorene]-2-yl)-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine has a molecular weight of 1008.26 g/mol, XLogP of 18.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(9,9'-spirobi[fluorene]-2-yl)-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine is sourced from PubChem (CID 138477601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).