8-[3'-[(E)-2-[4-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)pyrimidin-2-yl]ethenyl]-2'-ethenylspiro[fluorene-9,4'-thiochromene]-6'-yl]quinoline

C56H39N3S — CID 146548028

About 8-[3'-[(E)-2-[4-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)pyrimidin-2-yl]ethenyl]-2'-ethenylspiro[fluorene-9,4'-thiochromene]-6'-yl]quinoline

8-[3'-[(E)-2-[4-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)pyrimidin-2-yl]ethenyl]-2'-ethenylspiro[fluorene-9,4'-thiochromene]-6'-yl]quinoline (PubChem CID 146548028) has the molecular formula C56H39N3S and a molecular weight of 786.02 g/mol. Its IUPAC name is 8-[3'-[(E)-2-[4-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)pyrimidin-2-yl]ethenyl]-2'-ethenylspiro[fluorene-9,4'-thiochromene]-6'-yl]quinoline.

Molecular Properties

• Compound Name: 8-[3'-[(E)-2-[4-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)pyrimidin-2-yl]ethenyl]-2'-ethenylspiro[fluorene-9,4'-thiochromene]-6'-yl]quinoline
• PubChem CID: 146548028
• Molecular Formula: C56H39N3S
• Molecular Weight: 786.02 g/mol
• Exact Mass: 785.29
• IUPAC Name: 8-[3'-[(E)-2-[4-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)pyrimidin-2-yl]ethenyl]-2'-ethenylspiro[fluorene-9,4'-thiochromene]-6'-yl]quinoline
• SMILES: C=CC1=C(/C=C/c2nc(C3=CC=CCC3)cc(-c3ccc(-c4ccccc4)cc3)n2)C2(c3cc(-c4cccc5cccnc45)ccc3S1)c1ccccc1-c1ccccc12
• InChI: InChI=1S/C56H39N3S/c1-2-52-48(31-33-54-58-50(39-17-7-4-8-18-39)36-51(59-54)40-28-26-38(27-29-40)37-15-5-3-6-16-37)56(46-24-11-9-21-44(46)45-22-10-12-25-47(45)56)49-35-42(30-32-53(49)60-52)43-23-13-19-41-20-14-34-57-55(41)43/h2-7,9-17,19-36H,1,8,18H2/b33-31+
• InChIKey: AXJYBLRTXKTXEZ-QOSDPKFLSA-N
• XLogP: 14.33
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.02
LogP ≤ 5	14.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-[3'-[(E)-2-[4-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)pyrimidin-2-yl]ethenyl]-2'-ethenylspiro[fluorene-9,4'-thiochromene]-6'-yl]quinoline?

The IUPAC name of 8-[3'-[(E)-2-[4-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)pyrimidin-2-yl]ethenyl]-2'-ethenylspiro[fluorene-9,4'-thiochromene]-6'-yl]quinoline (CID 146548028) is 8-[3'-[(E)-2-[4-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)pyrimidin-2-yl]ethenyl]-2'-ethenylspiro[fluorene-9,4'-thiochromene]-6'-yl]quinoline.

What is the SMILES notation for 8-[3'-[(E)-2-[4-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)pyrimidin-2-yl]ethenyl]-2'-ethenylspiro[fluorene-9,4'-thiochromene]-6'-yl]quinoline?

The canonical SMILES for 8-[3'-[(E)-2-[4-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)pyrimidin-2-yl]ethenyl]-2'-ethenylspiro[fluorene-9,4'-thiochromene]-6'-yl]quinoline is C=CC1=C(/C=C/c2nc(C3=CC=CCC3)cc(-c3ccc(-c4ccccc4)cc3)n2)C2(c3cc(-c4cccc5cccnc45)ccc3S1)c1ccccc1-c1ccccc12.

What is the InChIKey of 8-[3'-[(E)-2-[4-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)pyrimidin-2-yl]ethenyl]-2'-ethenylspiro[fluorene-9,4'-thiochromene]-6'-yl]quinoline?

The InChIKey is AXJYBLRTXKTXEZ-QOSDPKFLSA-N. The full InChI is InChI=1S/C56H39N3S/c1-2-52-48(31-33-54-58-50(39-17-7-4-8-18-39)36-51(59-54)40-28-26-38(27-29-40)37-15-5-3-6-16-37)56(46-24-11-9-21-44(46)45-22-10-12-25-47(45)56)49-35-42(30-32-53(49)60-52)43-23-13-19-41-20-14-34-57-55(41)43/h2-7,9-17,19-36H,1,8,18H2/b33-31+.

What are the key properties of 8-[3'-[(E)-2-[4-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)pyrimidin-2-yl]ethenyl]-2'-ethenylspiro[fluorene-9,4'-thiochromene]-6'-yl]quinoline?

8-[3'-[(E)-2-[4-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)pyrimidin-2-yl]ethenyl]-2'-ethenylspiro[fluorene-9,4'-thiochromene]-6'-yl]quinoline has a molecular weight of 786.02 g/mol, XLogP of 14.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3'-[(E)-2-[4-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)pyrimidin-2-yl]ethenyl]-2'-ethenylspiro[fluorene-9,4'-thiochromene]-6'-yl]quinoline is sourced from PubChem (CID 146548028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).