11-[7-(4-methoxy-8,8-dioctyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-4,4-dioctyl-5-oxothieno[3,2-g][1]benzothiol-2-yl]-8,8-dioctyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-4-carbaldehyde

C78H112O5S6 — CID 170225837

About 11-[7-(4-methoxy-8,8-dioctyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-4,4-dioctyl-5-oxothieno[3,2-g][1]benzothiol-2-yl]-8,8-dioctyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-4-carbaldehyde

11-[7-(4-methoxy-8,8-dioctyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-4,4-dioctyl-5-oxothieno[3,2-g][1]benzothiol-2-yl]-8,8-dioctyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-4-carbaldehyde (PubChem CID 170225837) has the molecular formula C78H112O5S6 and a molecular weight of 1322.15 g/mol. Its IUPAC name is 11-[7-(4-methoxy-8,8-dioctyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-4,4-dioctyl-5-oxothieno[3,2-g][1]benzothiol-2-yl]-8,8-dioctyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-4-carbaldehyde.

Molecular Properties

• Compound Name: 11-[7-(4-methoxy-8,8-dioctyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-4,4-dioctyl-5-oxothieno[3,2-g][1]benzothiol-2-yl]-8,8-dioctyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-4-carbaldehyde
• PubChem CID: 170225837
• Molecular Formula: C78H112O5S6
• Molecular Weight: 1322.15 g/mol
• Exact Mass: 1320.68
• IUPAC Name: 11-[7-(4-methoxy-8,8-dioctyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-4,4-dioctyl-5-oxothieno[3,2-g][1]benzothiol-2-yl]-8,8-dioctyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-4-carbaldehyde
• SMILES: CCCCCCCCC1(CCCCCCCC)Oc2cc(C=O)sc2-c2sc(-c3cc4c(s3)-c3sc(-c5cc6c(s5)-c5sc(OC)cc5OC6(CCCCCCCC)CCCCCCCC)cc3C(=O)C4(CCCCCCCC)CCCCCCCC)cc21
• InChI: InChI=1S/C78H112O5S6/c1-8-14-20-26-32-38-44-76(45-39-33-27-21-15-9-2)59-52-65(67-54-60-71(88-67)73-62(50-57(56-79)84-73)82-77(60,46-40-34-28-22-16-10-3)47-41-35-29-23-17-11-4)86-70(59)69-58(75(76)80)51-64(85-69)66-53-61-72(87-66)74-63(55-68(81-7)89-74)83-78(61,48-42-36-30-24-18-12-5)49-43-37-31-25-19-13-6/h50-56H,8-49H2,1-7H3
• InChIKey: BJNOYMDRZYPAJG-UHFFFAOYSA-N
• XLogP: 28.32
• TPSA: 61.83 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 46
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1322.15
LogP ≤ 5	28.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[7-(4-methoxy-8,8-dioctyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-4,4-dioctyl-5-oxothieno[3,2-g][1]benzothiol-2-yl]-8,8-dioctyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-4-carbaldehyde?

The IUPAC name of 11-[7-(4-methoxy-8,8-dioctyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-4,4-dioctyl-5-oxothieno[3,2-g][1]benzothiol-2-yl]-8,8-dioctyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-4-carbaldehyde (CID 170225837) is 11-[7-(4-methoxy-8,8-dioctyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-4,4-dioctyl-5-oxothieno[3,2-g][1]benzothiol-2-yl]-8,8-dioctyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-4-carbaldehyde.

What is the SMILES notation for 11-[7-(4-methoxy-8,8-dioctyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-4,4-dioctyl-5-oxothieno[3,2-g][1]benzothiol-2-yl]-8,8-dioctyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-4-carbaldehyde?

The canonical SMILES for 11-[7-(4-methoxy-8,8-dioctyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-4,4-dioctyl-5-oxothieno[3,2-g][1]benzothiol-2-yl]-8,8-dioctyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-4-carbaldehyde is CCCCCCCCC1(CCCCCCCC)Oc2cc(C=O)sc2-c2sc(-c3cc4c(s3)-c3sc(-c5cc6c(s5)-c5sc(OC)cc5OC6(CCCCCCCC)CCCCCCCC)cc3C(=O)C4(CCCCCCCC)CCCCCCCC)cc21.

What is the InChIKey of 11-[7-(4-methoxy-8,8-dioctyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-4,4-dioctyl-5-oxothieno[3,2-g][1]benzothiol-2-yl]-8,8-dioctyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-4-carbaldehyde?

The InChIKey is BJNOYMDRZYPAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H112O5S6/c1-8-14-20-26-32-38-44-76(45-39-33-27-21-15-9-2)59-52-65(67-54-60-71(88-67)73-62(50-57(56-79)84-73)82-77(60,46-40-34-28-22-16-10-3)47-41-35-29-23-17-11-4)86-70(59)69-58(75(76)80)51-64(85-69)66-53-61-72(87-66)74-63(55-68(81-7)89-74)83-78(61,48-42-36-30-24-18-12-5)49-43-37-31-25-19-13-6/h50-56H,8-49H2,1-7H3.

What are the key properties of 11-[7-(4-methoxy-8,8-dioctyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-4,4-dioctyl-5-oxothieno[3,2-g][1]benzothiol-2-yl]-8,8-dioctyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-4-carbaldehyde?

11-[7-(4-methoxy-8,8-dioctyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-4,4-dioctyl-5-oxothieno[3,2-g][1]benzothiol-2-yl]-8,8-dioctyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-4-carbaldehyde has a molecular weight of 1322.15 g/mol, XLogP of 28.32, 46 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[7-(4-methoxy-8,8-dioctyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-4,4-dioctyl-5-oxothieno[3,2-g][1]benzothiol-2-yl]-8,8-dioctyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-4-carbaldehyde is sourced from PubChem (CID 170225837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).