3-[(1Z)-buta-1,3-dienyl]-2-methyl-N,N-bis(4-naphthalen-1-ylphenyl)spiro[chromene-4,9'-thioxanthene]-4'-amine

C58H41NOS — CID 167175550

About 3-[(1Z)-buta-1,3-dienyl]-2-methyl-N,N-bis(4-naphthalen-1-ylphenyl)spiro[chromene-4,9'-thioxanthene]-4'-amine

3-[(1Z)-buta-1,3-dienyl]-2-methyl-N,N-bis(4-naphthalen-1-ylphenyl)spiro[chromene-4,9'-thioxanthene]-4'-amine (PubChem CID 167175550) has the molecular formula C58H41NOS and a molecular weight of 800.04 g/mol. Its IUPAC name is 3-[(1Z)-buta-1,3-dienyl]-2-methyl-N,N-bis(4-naphthalen-1-ylphenyl)spiro[chromene-4,9'-thioxanthene]-4'-amine.

Molecular Properties

• Compound Name: 3-[(1Z)-buta-1,3-dienyl]-2-methyl-N,N-bis(4-naphthalen-1-ylphenyl)spiro[chromene-4,9'-thioxanthene]-4'-amine
• PubChem CID: 167175550
• Molecular Formula: C58H41NOS
• Molecular Weight: 800.04 g/mol
• Exact Mass: 799.29
• IUPAC Name: 3-[(1Z)-buta-1,3-dienyl]-2-methyl-N,N-bis(4-naphthalen-1-ylphenyl)spiro[chromene-4,9'-thioxanthene]-4'-amine
• SMILES: C=C/C=C\C1=C(C)Oc2ccccc2C12c1ccccc1Sc1c(N(c3ccc(-c4cccc5ccccc45)cc3)c3ccc(-c4cccc5ccccc45)cc3)cccc12
• InChI: InChI=1S/C58H41NOS/c1-3-4-24-50-39(2)60-55-29-11-9-25-51(55)58(50)52-26-10-12-30-56(52)61-57-53(58)27-15-28-54(57)59(44-35-31-42(32-36-44)48-22-13-18-40-16-5-7-20-46(40)48)45-37-33-43(34-38-45)49-23-14-19-41-17-6-8-21-47(41)49/h3-38H,1H2,2H3/b24-4-
• InChIKey: HPJVEROHZMPRHA-QDPJQKAKSA-N
• XLogP: 16.00
• TPSA: 12.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.04
LogP ≤ 5	16.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-2-methyl-N,N-bis(4-naphthalen-1-ylphenyl)spiro[chromene-4,9'-thioxanthene]-4'-amine?

The IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-2-methyl-N,N-bis(4-naphthalen-1-ylphenyl)spiro[chromene-4,9'-thioxanthene]-4'-amine (CID 167175550) is 3-[(1Z)-buta-1,3-dienyl]-2-methyl-N,N-bis(4-naphthalen-1-ylphenyl)spiro[chromene-4,9'-thioxanthene]-4'-amine.

What is the SMILES notation for 3-[(1Z)-buta-1,3-dienyl]-2-methyl-N,N-bis(4-naphthalen-1-ylphenyl)spiro[chromene-4,9'-thioxanthene]-4'-amine?

The canonical SMILES for 3-[(1Z)-buta-1,3-dienyl]-2-methyl-N,N-bis(4-naphthalen-1-ylphenyl)spiro[chromene-4,9'-thioxanthene]-4'-amine is C=C/C=C\C1=C(C)Oc2ccccc2C12c1ccccc1Sc1c(N(c3ccc(-c4cccc5ccccc45)cc3)c3ccc(-c4cccc5ccccc45)cc3)cccc12.

What is the InChIKey of 3-[(1Z)-buta-1,3-dienyl]-2-methyl-N,N-bis(4-naphthalen-1-ylphenyl)spiro[chromene-4,9'-thioxanthene]-4'-amine?

The InChIKey is HPJVEROHZMPRHA-QDPJQKAKSA-N. The full InChI is InChI=1S/C58H41NOS/c1-3-4-24-50-39(2)60-55-29-11-9-25-51(55)58(50)52-26-10-12-30-56(52)61-57-53(58)27-15-28-54(57)59(44-35-31-42(32-36-44)48-22-13-18-40-16-5-7-20-46(40)48)45-37-33-43(34-38-45)49-23-14-19-41-17-6-8-21-47(41)49/h3-38H,1H2,2H3/b24-4-.

What are the key properties of 3-[(1Z)-buta-1,3-dienyl]-2-methyl-N,N-bis(4-naphthalen-1-ylphenyl)spiro[chromene-4,9'-thioxanthene]-4'-amine?

3-[(1Z)-buta-1,3-dienyl]-2-methyl-N,N-bis(4-naphthalen-1-ylphenyl)spiro[chromene-4,9'-thioxanthene]-4'-amine has a molecular weight of 800.04 g/mol, XLogP of 16.00, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1Z)-buta-1,3-dienyl]-2-methyl-N,N-bis(4-naphthalen-1-ylphenyl)spiro[chromene-4,9'-thioxanthene]-4'-amine is sourced from PubChem (CID 167175550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).