3-[(Z)-2-(1,4,4a,7,8,9,9a,9b-octahydrodibenzothiophen-4-yl)-2-(4-spiro[1,2,4a,8a,9a,10a-hexahydrothioxanthene-9,7'-1,2,6a,7a,8,9,10,11,11a,11b-decahydrobenzo[c]fluorene]-11'-ylphenyl)ethenyl]-1,4,4a,7,8,9b-hexahydrodibenzofuran

C61H66OS2 — CID 155037015

About 3-[(Z)-2-(1,4,4a,7,8,9,9a,9b-octahydrodibenzothiophen-4-yl)-2-(4-spiro[1,2,4a,8a,9a,10a-hexahydrothioxanthene-9,7'-1,2,6a,7a,8,9,10,11,11a,11b-decahydrobenzo[c]fluorene]-11'-ylphenyl)ethenyl]-1,4,4a,7,8,9b-hexahydrodibenzofuran

3-[(Z)-2-(1,4,4a,7,8,9,9a,9b-octahydrodibenzothiophen-4-yl)-2-(4-spiro[1,2,4a,8a,9a,10a-hexahydrothioxanthene-9,7'-1,2,6a,7a,8,9,10,11,11a,11b-decahydrobenzo[c]fluorene]-11'-ylphenyl)ethenyl]-1,4,4a,7,8,9b-hexahydrodibenzofuran (PubChem CID 155037015) has the molecular formula C61H66OS2 and a molecular weight of 879.33 g/mol. Its IUPAC name is 3-[(Z)-2-(1,4,4a,7,8,9,9a,9b-octahydrodibenzothiophen-4-yl)-2-(4-spiro[1,2,4a,8a,9a,10a-hexahydrothioxanthene-9,7'-1,2,6a,7a,8,9,10,11,11a,11b-decahydrobenzo[c]fluorene]-11'-ylphenyl)ethenyl]-1,4,4a,7,8,9b-hexahydrodibenzofuran.

Molecular Properties

• Compound Name: 3-[(Z)-2-(1,4,4a,7,8,9,9a,9b-octahydrodibenzothiophen-4-yl)-2-(4-spiro[1,2,4a,8a,9a,10a-hexahydrothioxanthene-9,7'-1,2,6a,7a,8,9,10,11,11a,11b-decahydrobenzo[c]fluorene]-11'-ylphenyl)ethenyl]-1,4,4a,7,8,9b-hexahydrodibenzofuran
• PubChem CID: 155037015
• Molecular Formula: C61H66OS2
• Molecular Weight: 879.33 g/mol
• Exact Mass: 878.46
• IUPAC Name: 3-[(Z)-2-(1,4,4a,7,8,9,9a,9b-octahydrodibenzothiophen-4-yl)-2-(4-spiro[1,2,4a,8a,9a,10a-hexahydrothioxanthene-9,7'-1,2,6a,7a,8,9,10,11,11a,11b-decahydrobenzo[c]fluorene]-11'-ylphenyl)ethenyl]-1,4,4a,7,8,9b-hexahydrodibenzofuran
• SMILES: C1=CC2SC3C=CCCC3C3(C2C=C1)C1C=CC2=C(CCC=C2)C1C1C(c2ccc(/C(=C\C4=CCC5C6=CCCC=C6OC5C4)C4C=CCC5C6CCCC=C6SC45)cc2)CCCC13
• InChI: InChI=1S/C61H66OS2/c1-2-14-41-38(13-1)32-34-52-59(41)58-42(17-12-22-51(58)61(52)49-20-5-9-25-56(49)63-57-26-10-6-21-50(57)61)39-28-30-40(31-29-39)48(47-19-11-18-46-45-16-4-8-24-55(45)64-60(46)47)35-37-27-33-44-43-15-3-7-23-53(43)62-54(44)36-37/h1,5,9-11,13,15,19-20,23-32,34-35,42,44-47,49-52,54,56-60H,2-4,6-8,12,14,16-18,21-22,33,36H2/b48-35+
• InChIKey: XKFSEAIATJWXRU-NOTIPMTPSA-N
• XLogP: 15.54
• TPSA: 9.23 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.33
LogP ≤ 5	15.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-(1,4,4a,7,8,9,9a,9b-octahydrodibenzothiophen-4-yl)-2-(4-spiro[1,2,4a,8a,9a,10a-hexahydrothioxanthene-9,7'-1,2,6a,7a,8,9,10,11,11a,11b-decahydrobenzo[c]fluorene]-11'-ylphenyl)ethenyl]-1,4,4a,7,8,9b-hexahydrodibenzofuran?

The IUPAC name of 3-[(Z)-2-(1,4,4a,7,8,9,9a,9b-octahydrodibenzothiophen-4-yl)-2-(4-spiro[1,2,4a,8a,9a,10a-hexahydrothioxanthene-9,7'-1,2,6a,7a,8,9,10,11,11a,11b-decahydrobenzo[c]fluorene]-11'-ylphenyl)ethenyl]-1,4,4a,7,8,9b-hexahydrodibenzofuran (CID 155037015) is 3-[(Z)-2-(1,4,4a,7,8,9,9a,9b-octahydrodibenzothiophen-4-yl)-2-(4-spiro[1,2,4a,8a,9a,10a-hexahydrothioxanthene-9,7'-1,2,6a,7a,8,9,10,11,11a,11b-decahydrobenzo[c]fluorene]-11'-ylphenyl)ethenyl]-1,4,4a,7,8,9b-hexahydrodibenzofuran.

What is the SMILES notation for 3-[(Z)-2-(1,4,4a,7,8,9,9a,9b-octahydrodibenzothiophen-4-yl)-2-(4-spiro[1,2,4a,8a,9a,10a-hexahydrothioxanthene-9,7'-1,2,6a,7a,8,9,10,11,11a,11b-decahydrobenzo[c]fluorene]-11'-ylphenyl)ethenyl]-1,4,4a,7,8,9b-hexahydrodibenzofuran?

The canonical SMILES for 3-[(Z)-2-(1,4,4a,7,8,9,9a,9b-octahydrodibenzothiophen-4-yl)-2-(4-spiro[1,2,4a,8a,9a,10a-hexahydrothioxanthene-9,7'-1,2,6a,7a,8,9,10,11,11a,11b-decahydrobenzo[c]fluorene]-11'-ylphenyl)ethenyl]-1,4,4a,7,8,9b-hexahydrodibenzofuran is C1=CC2SC3C=CCCC3C3(C2C=C1)C1C=CC2=C(CCC=C2)C1C1C(c2ccc(/C(=C\C4=CCC5C6=CCCC=C6OC5C4)C4C=CCC5C6CCCC=C6SC45)cc2)CCCC13.

What is the InChIKey of 3-[(Z)-2-(1,4,4a,7,8,9,9a,9b-octahydrodibenzothiophen-4-yl)-2-(4-spiro[1,2,4a,8a,9a,10a-hexahydrothioxanthene-9,7'-1,2,6a,7a,8,9,10,11,11a,11b-decahydrobenzo[c]fluorene]-11'-ylphenyl)ethenyl]-1,4,4a,7,8,9b-hexahydrodibenzofuran?

The InChIKey is XKFSEAIATJWXRU-NOTIPMTPSA-N. The full InChI is InChI=1S/C61H66OS2/c1-2-14-41-38(13-1)32-34-52-59(41)58-42(17-12-22-51(58)61(52)49-20-5-9-25-56(49)63-57-26-10-6-21-50(57)61)39-28-30-40(31-29-39)48(47-19-11-18-46-45-16-4-8-24-55(45)64-60(46)47)35-37-27-33-44-43-15-3-7-23-53(43)62-54(44)36-37/h1,5,9-11,13,15,19-20,23-32,34-35,42,44-47,49-52,54,56-60H,2-4,6-8,12,14,16-18,21-22,33,36H2/b48-35+.

What are the key properties of 3-[(Z)-2-(1,4,4a,7,8,9,9a,9b-octahydrodibenzothiophen-4-yl)-2-(4-spiro[1,2,4a,8a,9a,10a-hexahydrothioxanthene-9,7'-1,2,6a,7a,8,9,10,11,11a,11b-decahydrobenzo[c]fluorene]-11'-ylphenyl)ethenyl]-1,4,4a,7,8,9b-hexahydrodibenzofuran?

3-[(Z)-2-(1,4,4a,7,8,9,9a,9b-octahydrodibenzothiophen-4-yl)-2-(4-spiro[1,2,4a,8a,9a,10a-hexahydrothioxanthene-9,7'-1,2,6a,7a,8,9,10,11,11a,11b-decahydrobenzo[c]fluorene]-11'-ylphenyl)ethenyl]-1,4,4a,7,8,9b-hexahydrodibenzofuran has a molecular weight of 879.33 g/mol, XLogP of 15.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(Z)-2-(1,4,4a,7,8,9,9a,9b-octahydrodibenzothiophen-4-yl)-2-(4-spiro[1,2,4a,8a,9a,10a-hexahydrothioxanthene-9,7'-1,2,6a,7a,8,9,10,11,11a,11b-decahydrobenzo[c]fluorene]-11'-ylphenyl)ethenyl]-1,4,4a,7,8,9b-hexahydrodibenzofuran is sourced from PubChem (CID 155037015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).