4-[6'-[3-[(1Z)-1-(3-methyl-2-pyridinyl)buta-1,3-dienyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-yl]-2,6-diphenylpyrimidine

C57H39N3S — CID 167112050

About 4-[6'-[3-[(1Z)-1-(3-methyl-2-pyridinyl)buta-1,3-dienyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-yl]-2,6-diphenylpyrimidine

4-[6'-[3-[(1Z)-1-(3-methyl-2-pyridinyl)buta-1,3-dienyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-yl]-2,6-diphenylpyrimidine (PubChem CID 167112050) has the molecular formula C57H39N3S and a molecular weight of 798.03 g/mol. Its IUPAC name is 4-[6'-[3-[(1Z)-1-(3-methyl-2-pyridinyl)buta-1,3-dienyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-yl]-2,6-diphenylpyrimidine.

Molecular Properties

• Compound Name: 4-[6'-[3-[(1Z)-1-(3-methyl-2-pyridinyl)buta-1,3-dienyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-yl]-2,6-diphenylpyrimidine
• PubChem CID: 167112050
• Molecular Formula: C57H39N3S
• Molecular Weight: 798.03 g/mol
• Exact Mass: 797.29
• IUPAC Name: 4-[6'-[3-[(1Z)-1-(3-methyl-2-pyridinyl)buta-1,3-dienyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-yl]-2,6-diphenylpyrimidine
• SMILES: C=C/C=C(/c1cccc(-c2ccc3c(c2)Sc2cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)ccc2C32c3ccccc3-c3ccccc32)c1)c1ncccc1C
• InChI: InChI=1S/C57H39N3S/c1-3-16-44(55-37(2)17-15-32-58-55)42-23-14-22-40(33-42)41-28-30-49-53(34-41)61-54-35-43(29-31-50(54)57(49)47-26-12-10-24-45(47)46-25-11-13-27-48(46)57)52-36-51(38-18-6-4-7-19-38)59-56(60-52)39-20-8-5-9-21-39/h3-36H,1H2,2H3/b44-16-
• InChIKey: CROMBMHCCYGTGD-DQGTYSGISA-N
• XLogP: 14.29
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.03
LogP ≤ 5	14.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6'-[3-[(1Z)-1-(3-methyl-2-pyridinyl)buta-1,3-dienyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-yl]-2,6-diphenylpyrimidine?

The IUPAC name of 4-[6'-[3-[(1Z)-1-(3-methyl-2-pyridinyl)buta-1,3-dienyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-yl]-2,6-diphenylpyrimidine (CID 167112050) is 4-[6'-[3-[(1Z)-1-(3-methyl-2-pyridinyl)buta-1,3-dienyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-yl]-2,6-diphenylpyrimidine.

What is the SMILES notation for 4-[6'-[3-[(1Z)-1-(3-methyl-2-pyridinyl)buta-1,3-dienyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-yl]-2,6-diphenylpyrimidine?

The canonical SMILES for 4-[6'-[3-[(1Z)-1-(3-methyl-2-pyridinyl)buta-1,3-dienyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-yl]-2,6-diphenylpyrimidine is C=C/C=C(/c1cccc(-c2ccc3c(c2)Sc2cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)ccc2C32c3ccccc3-c3ccccc32)c1)c1ncccc1C.

What is the InChIKey of 4-[6'-[3-[(1Z)-1-(3-methyl-2-pyridinyl)buta-1,3-dienyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-yl]-2,6-diphenylpyrimidine?

The InChIKey is CROMBMHCCYGTGD-DQGTYSGISA-N. The full InChI is InChI=1S/C57H39N3S/c1-3-16-44(55-37(2)17-15-32-58-55)42-23-14-22-40(33-42)41-28-30-49-53(34-41)61-54-35-43(29-31-50(54)57(49)47-26-12-10-24-45(47)46-25-11-13-27-48(46)57)52-36-51(38-18-6-4-7-19-38)59-56(60-52)39-20-8-5-9-21-39/h3-36H,1H2,2H3/b44-16-.

What are the key properties of 4-[6'-[3-[(1Z)-1-(3-methyl-2-pyridinyl)buta-1,3-dienyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-yl]-2,6-diphenylpyrimidine?

4-[6'-[3-[(1Z)-1-(3-methyl-2-pyridinyl)buta-1,3-dienyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-yl]-2,6-diphenylpyrimidine has a molecular weight of 798.03 g/mol, XLogP of 14.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6'-[3-[(1Z)-1-(3-methyl-2-pyridinyl)buta-1,3-dienyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-yl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 167112050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).