(6E)-6-[(E)-3-[4-[10-[(1E,3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]anthracen-9-yl]cyclodeca-1,3,5,7,9-pentaen-1-yl]but-2-enylidene]-5,14-dithiapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),2,4(8),9,11,15,17,19-octaene

C56H42S2 — CID 130214020

About (6E)-6-[(E)-3-[4-[10-[(1E,3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]anthracen-9-yl]cyclodeca-1,3,5,7,9-pentaen-1-yl]but-2-enylidene]-5,14-dithiapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),2,4(8),9,11,15,17,19-octaene

(6E)-6-[(E)-3-[4-[10-[(1E,3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]anthracen-9-yl]cyclodeca-1,3,5,7,9-pentaen-1-yl]but-2-enylidene]-5,14-dithiapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),2,4(8),9,11,15,17,19-octaene (PubChem CID 130214020) has the molecular formula C56H42S2 and a molecular weight of 779.09 g/mol. Its IUPAC name is (6E)-6-[(E)-3-[4-[10-[(1E,3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]anthracen-9-yl]cyclodeca-1,3,5,7,9-pentaen-1-yl]but-2-enylidene]-5,14-dithiapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),2,4(8),9,11,15,17,19-octaene.

Molecular Properties

• Compound Name: (6E)-6-[(E)-3-[4-[10-[(1E,3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]anthracen-9-yl]cyclodeca-1,3,5,7,9-pentaen-1-yl]but-2-enylidene]-5,14-dithiapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),2,4(8),9,11,15,17,19-octaene
• PubChem CID: 130214020
• Molecular Formula: C56H42S2
• Molecular Weight: 779.09 g/mol
• Exact Mass: 778.27
• IUPAC Name: (6E)-6-[(E)-3-[4-[10-[(1E,3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]anthracen-9-yl]cyclodeca-1,3,5,7,9-pentaen-1-yl]but-2-enylidene]-5,14-dithiapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),2,4(8),9,11,15,17,19-octaene
• SMILES: C/C(=C\C=C1/Cc2ccc3cc4sc5ccccc5c4cc3c2S1)c1ccccccc(-c2c3ccccc3c(/C3=C/C=C\C/C=C\C=C/C3)c3ccccc23)cc1
• InChI: InChI=1S/C56H42S2/c1-38(29-34-44-35-43-33-32-42-36-53-51(37-50(42)56(43)57-44)45-23-17-18-28-52(45)58-53)39-19-9-7-8-12-22-41(31-30-39)55-48-26-15-13-24-46(48)54(47-25-14-16-27-49(47)55)40-20-10-5-3-2-4-6-11-21-40/h2-3,5-19,21-34,36-37H,4,20,35H2,1H3/b3-2-,8-7+,9-7-,10-5-,11-6-,12-8+,19-9-,22-12-,31-30+,38-29+,39-19+,39-30-,40-21+,41-22+,41-31+,44-34+
• InChIKey: DIDGIDQGJYRYAT-NCGKIKRKSA-N
• XLogP: 16.79
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.09
LogP ≤ 5	16.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6E)-6-[(E)-3-[4-[10-[(1E,3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]anthracen-9-yl]cyclodeca-1,3,5,7,9-pentaen-1-yl]but-2-enylidene]-5,14-dithiapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),2,4(8),9,11,15,17,19-octaene?

The IUPAC name of (6E)-6-[(E)-3-[4-[10-[(1E,3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]anthracen-9-yl]cyclodeca-1,3,5,7,9-pentaen-1-yl]but-2-enylidene]-5,14-dithiapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),2,4(8),9,11,15,17,19-octaene (CID 130214020) is (6E)-6-[(E)-3-[4-[10-[(1E,3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]anthracen-9-yl]cyclodeca-1,3,5,7,9-pentaen-1-yl]but-2-enylidene]-5,14-dithiapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),2,4(8),9,11,15,17,19-octaene.

What is the SMILES notation for (6E)-6-[(E)-3-[4-[10-[(1E,3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]anthracen-9-yl]cyclodeca-1,3,5,7,9-pentaen-1-yl]but-2-enylidene]-5,14-dithiapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),2,4(8),9,11,15,17,19-octaene?

The canonical SMILES for (6E)-6-[(E)-3-[4-[10-[(1E,3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]anthracen-9-yl]cyclodeca-1,3,5,7,9-pentaen-1-yl]but-2-enylidene]-5,14-dithiapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),2,4(8),9,11,15,17,19-octaene is C/C(=C\C=C1/Cc2ccc3cc4sc5ccccc5c4cc3c2S1)c1ccccccc(-c2c3ccccc3c(/C3=C/C=C\C/C=C\C=C/C3)c3ccccc23)cc1.

What is the InChIKey of (6E)-6-[(E)-3-[4-[10-[(1E,3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]anthracen-9-yl]cyclodeca-1,3,5,7,9-pentaen-1-yl]but-2-enylidene]-5,14-dithiapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),2,4(8),9,11,15,17,19-octaene?

The InChIKey is DIDGIDQGJYRYAT-NCGKIKRKSA-N. The full InChI is InChI=1S/C56H42S2/c1-38(29-34-44-35-43-33-32-42-36-53-51(37-50(42)56(43)57-44)45-23-17-18-28-52(45)58-53)39-19-9-7-8-12-22-41(31-30-39)55-48-26-15-13-24-46(48)54(47-25-14-16-27-49(47)55)40-20-10-5-3-2-4-6-11-21-40/h2-3,5-19,21-34,36-37H,4,20,35H2,1H3/b3-2-,8-7+,9-7-,10-5-,11-6-,12-8+,19-9-,22-12-,31-30+,38-29+,39-19+,39-30-,40-21+,41-22+,41-31+,44-34+.

What are the key properties of (6E)-6-[(E)-3-[4-[10-[(1E,3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]anthracen-9-yl]cyclodeca-1,3,5,7,9-pentaen-1-yl]but-2-enylidene]-5,14-dithiapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),2,4(8),9,11,15,17,19-octaene?

(6E)-6-[(E)-3-[4-[10-[(1E,3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]anthracen-9-yl]cyclodeca-1,3,5,7,9-pentaen-1-yl]but-2-enylidene]-5,14-dithiapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),2,4(8),9,11,15,17,19-octaene has a molecular weight of 779.09 g/mol, XLogP of 16.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-6-[(E)-3-[4-[10-[(1E,3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]anthracen-9-yl]cyclodeca-1,3,5,7,9-pentaen-1-yl]but-2-enylidene]-5,14-dithiapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),2,4(8),9,11,15,17,19-octaene is sourced from PubChem (CID 130214020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).