6-[4-[(Z)-2-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-spiro[1,2,4a,4b,8,9,9a,10,10a,11a-decahydrobenzo[b]fluorene-11,9'-4a,8a,9a,10a-tetrahydrothioxanthene]-2-ylprop-2-enyl]cyclohex-2-en-1-yl]-1,2,3,4,8,9-hexahydrodibenzofuran

C62H66OS — CID 155036722

About 6-[4-[(Z)-2-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-spiro[1,2,4a,4b,8,9,9a,10,10a,11a-decahydrobenzo[b]fluorene-11,9'-4a,8a,9a,10a-tetrahydrothioxanthene]-2-ylprop-2-enyl]cyclohex-2-en-1-yl]-1,2,3,4,8,9-hexahydrodibenzofuran

6-[4-[(Z)-2-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-spiro[1,2,4a,4b,8,9,9a,10,10a,11a-decahydrobenzo[b]fluorene-11,9'-4a,8a,9a,10a-tetrahydrothioxanthene]-2-ylprop-2-enyl]cyclohex-2-en-1-yl]-1,2,3,4,8,9-hexahydrodibenzofuran (PubChem CID 155036722) has the molecular formula C62H66OS and a molecular weight of 859.28 g/mol. Its IUPAC name is 6-[4-[(Z)-2-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-spiro[1,2,4a,4b,8,9,9a,10,10a,11a-decahydrobenzo[b]fluorene-11,9'-4a,8a,9a,10a-tetrahydrothioxanthene]-2-ylprop-2-enyl]cyclohex-2-en-1-yl]-1,2,3,4,8,9-hexahydrodibenzofuran.

Molecular Properties

• Compound Name: 6-[4-[(Z)-2-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-spiro[1,2,4a,4b,8,9,9a,10,10a,11a-decahydrobenzo[b]fluorene-11,9'-4a,8a,9a,10a-tetrahydrothioxanthene]-2-ylprop-2-enyl]cyclohex-2-en-1-yl]-1,2,3,4,8,9-hexahydrodibenzofuran
• PubChem CID: 155036722
• Molecular Formula: C62H66OS
• Molecular Weight: 859.28 g/mol
• Exact Mass: 858.48
• IUPAC Name: 6-[4-[(Z)-2-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-spiro[1,2,4a,4b,8,9,9a,10,10a,11a-decahydrobenzo[b]fluorene-11,9'-4a,8a,9a,10a-tetrahydrothioxanthene]-2-ylprop-2-enyl]cyclohex-2-en-1-yl]-1,2,3,4,8,9-hexahydrodibenzofuran
• SMILES: C1=CCCC(c2ccc(/C(=C\C3C=CC4C5C=C6C=CCCC6CC5C5(C6C=CC=CC6SC6C=CC=CC65)C4C3)CC3C=CC(C4=CCCc5c4oc4c5CCCC4)CC3)cc2)=C1
• InChI: InChI=1S/C62H66OS/c1-2-13-42(14-3-1)43-30-32-44(33-31-43)48(35-40-25-28-45(29-26-40)49-18-12-19-52-51-17-6-9-22-58(51)63-61(49)52)36-41-27-34-50-53-38-46-15-4-5-16-47(46)39-57(53)62(56(50)37-41)54-20-7-10-23-59(54)64-60-24-11-8-21-55(60)62/h1-2,4,7-8,10-11,13,15,18,20-21,23-25,27-28,30-34,36,38,40-41,45,47,50,53-57,59-60H,3,5-6,9,12,14,16-17,19,22,26,29,35,37,39H2/b48-36-
• InChIKey: ZLPOBFQGCQDKOD-YNRNOMGSSA-N
• XLogP: 15.58
• TPSA: 13.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.28
LogP ≤ 5	15.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(Z)-2-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-spiro[1,2,4a,4b,8,9,9a,10,10a,11a-decahydrobenzo[b]fluorene-11,9'-4a,8a,9a,10a-tetrahydrothioxanthene]-2-ylprop-2-enyl]cyclohex-2-en-1-yl]-1,2,3,4,8,9-hexahydrodibenzofuran?

The IUPAC name of 6-[4-[(Z)-2-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-spiro[1,2,4a,4b,8,9,9a,10,10a,11a-decahydrobenzo[b]fluorene-11,9'-4a,8a,9a,10a-tetrahydrothioxanthene]-2-ylprop-2-enyl]cyclohex-2-en-1-yl]-1,2,3,4,8,9-hexahydrodibenzofuran (CID 155036722) is 6-[4-[(Z)-2-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-spiro[1,2,4a,4b,8,9,9a,10,10a,11a-decahydrobenzo[b]fluorene-11,9'-4a,8a,9a,10a-tetrahydrothioxanthene]-2-ylprop-2-enyl]cyclohex-2-en-1-yl]-1,2,3,4,8,9-hexahydrodibenzofuran.

What is the SMILES notation for 6-[4-[(Z)-2-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-spiro[1,2,4a,4b,8,9,9a,10,10a,11a-decahydrobenzo[b]fluorene-11,9'-4a,8a,9a,10a-tetrahydrothioxanthene]-2-ylprop-2-enyl]cyclohex-2-en-1-yl]-1,2,3,4,8,9-hexahydrodibenzofuran?

The canonical SMILES for 6-[4-[(Z)-2-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-spiro[1,2,4a,4b,8,9,9a,10,10a,11a-decahydrobenzo[b]fluorene-11,9'-4a,8a,9a,10a-tetrahydrothioxanthene]-2-ylprop-2-enyl]cyclohex-2-en-1-yl]-1,2,3,4,8,9-hexahydrodibenzofuran is C1=CCCC(c2ccc(/C(=C\C3C=CC4C5C=C6C=CCCC6CC5C5(C6C=CC=CC6SC6C=CC=CC65)C4C3)CC3C=CC(C4=CCCc5c4oc4c5CCCC4)CC3)cc2)=C1.

What is the InChIKey of 6-[4-[(Z)-2-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-spiro[1,2,4a,4b,8,9,9a,10,10a,11a-decahydrobenzo[b]fluorene-11,9'-4a,8a,9a,10a-tetrahydrothioxanthene]-2-ylprop-2-enyl]cyclohex-2-en-1-yl]-1,2,3,4,8,9-hexahydrodibenzofuran?

The InChIKey is ZLPOBFQGCQDKOD-YNRNOMGSSA-N. The full InChI is InChI=1S/C62H66OS/c1-2-13-42(14-3-1)43-30-32-44(33-31-43)48(35-40-25-28-45(29-26-40)49-18-12-19-52-51-17-6-9-22-58(51)63-61(49)52)36-41-27-34-50-53-38-46-15-4-5-16-47(46)39-57(53)62(56(50)37-41)54-20-7-10-23-59(54)64-60-24-11-8-21-55(60)62/h1-2,4,7-8,10-11,13,15,18,20-21,23-25,27-28,30-34,36,38,40-41,45,47,50,53-57,59-60H,3,5-6,9,12,14,16-17,19,22,26,29,35,37,39H2/b48-36-.

What are the key properties of 6-[4-[(Z)-2-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-spiro[1,2,4a,4b,8,9,9a,10,10a,11a-decahydrobenzo[b]fluorene-11,9'-4a,8a,9a,10a-tetrahydrothioxanthene]-2-ylprop-2-enyl]cyclohex-2-en-1-yl]-1,2,3,4,8,9-hexahydrodibenzofuran?

6-[4-[(Z)-2-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-spiro[1,2,4a,4b,8,9,9a,10,10a,11a-decahydrobenzo[b]fluorene-11,9'-4a,8a,9a,10a-tetrahydrothioxanthene]-2-ylprop-2-enyl]cyclohex-2-en-1-yl]-1,2,3,4,8,9-hexahydrodibenzofuran has a molecular weight of 859.28 g/mol, XLogP of 15.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(Z)-2-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-spiro[1,2,4a,4b,8,9,9a,10,10a,11a-decahydrobenzo[b]fluorene-11,9'-4a,8a,9a,10a-tetrahydrothioxanthene]-2-ylprop-2-enyl]cyclohex-2-en-1-yl]-1,2,3,4,8,9-hexahydrodibenzofuran is sourced from PubChem (CID 155036722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).