10-[4-[10-formyl-7,7-bis(4-hexylphenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-hexoxy-2-methylphenyl]-7,7-bis(4-hexylphenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde

C81H92O3S4 — CID 159909559

About 10-[4-[10-formyl-7,7-bis(4-hexylphenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-hexoxy-2-methylphenyl]-7,7-bis(4-hexylphenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde

10-[4-[10-formyl-7,7-bis(4-hexylphenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-hexoxy-2-methylphenyl]-7,7-bis(4-hexylphenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde (PubChem CID 159909559) has the molecular formula C81H92O3S4 and a molecular weight of 1241.89 g/mol. Its IUPAC name is 10-[4-[10-formyl-7,7-bis(4-hexylphenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-hexoxy-2-methylphenyl]-7,7-bis(4-hexylphenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde.

Molecular Properties

• Compound Name: 10-[4-[10-formyl-7,7-bis(4-hexylphenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-hexoxy-2-methylphenyl]-7,7-bis(4-hexylphenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde
• PubChem CID: 159909559
• Molecular Formula: C81H92O3S4
• Molecular Weight: 1241.89 g/mol
• Exact Mass: 1240.59
• IUPAC Name: 10-[4-[10-formyl-7,7-bis(4-hexylphenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-hexoxy-2-methylphenyl]-7,7-bis(4-hexylphenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde
• SMILES: CCCCCCOc1cc(-c2cc3c(s2)-c2sc(C=O)cc2C3(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)c(C)cc1-c1cc2c(s1)-c1sc(C=O)cc1C2(c1ccc(CCCCCC)cc1)c1ccc(CCCCCC)cc1
• InChI: InChI=1S/C81H92O3S4/c1-7-12-17-22-27-57-31-39-61(40-32-57)80(62-41-33-58(34-42-62)28-23-18-13-8-2)69-49-65(54-82)85-76(69)78-71(80)52-74(87-78)67-51-73(84-47-26-21-16-11-5)68(48-56(67)6)75-53-72-79(88-75)77-70(50-66(55-83)86-77)81(72,63-43-35-59(36-44-63)29-24-19-14-9-3)64-45-37-60(38-46-64)30-25-20-15-10-4/h31-46,48-55H,7-30,47H2,1-6H3
• InChIKey: ZMPRDAHLBQRUAL-UHFFFAOYSA-N
• XLogP: 24.38
• TPSA: 43.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 34
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1241.89
LogP ≤ 5	24.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 10-[4-[10-formyl-7,7-bis(4-hexylphenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-hexoxy-2-methylphenyl]-7,7-bis(4-hexylphenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde?

The IUPAC name of 10-[4-[10-formyl-7,7-bis(4-hexylphenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-hexoxy-2-methylphenyl]-7,7-bis(4-hexylphenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde (CID 159909559) is 10-[4-[10-formyl-7,7-bis(4-hexylphenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-hexoxy-2-methylphenyl]-7,7-bis(4-hexylphenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde.

What is the SMILES notation for 10-[4-[10-formyl-7,7-bis(4-hexylphenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-hexoxy-2-methylphenyl]-7,7-bis(4-hexylphenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde?

The canonical SMILES for 10-[4-[10-formyl-7,7-bis(4-hexylphenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-hexoxy-2-methylphenyl]-7,7-bis(4-hexylphenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde is CCCCCCOc1cc(-c2cc3c(s2)-c2sc(C=O)cc2C3(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)c(C)cc1-c1cc2c(s1)-c1sc(C=O)cc1C2(c1ccc(CCCCCC)cc1)c1ccc(CCCCCC)cc1.

What is the InChIKey of 10-[4-[10-formyl-7,7-bis(4-hexylphenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-hexoxy-2-methylphenyl]-7,7-bis(4-hexylphenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde?

The InChIKey is ZMPRDAHLBQRUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H92O3S4/c1-7-12-17-22-27-57-31-39-61(40-32-57)80(62-41-33-58(34-42-62)28-23-18-13-8-2)69-49-65(54-82)85-76(69)78-71(80)52-74(87-78)67-51-73(84-47-26-21-16-11-5)68(48-56(67)6)75-53-72-79(88-75)77-70(50-66(55-83)86-77)81(72,63-43-35-59(36-44-63)29-24-19-14-9-3)64-45-37-60(38-46-64)30-25-20-15-10-4/h31-46,48-55H,7-30,47H2,1-6H3.

What are the key properties of 10-[4-[10-formyl-7,7-bis(4-hexylphenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-hexoxy-2-methylphenyl]-7,7-bis(4-hexylphenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde?

10-[4-[10-formyl-7,7-bis(4-hexylphenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-hexoxy-2-methylphenyl]-7,7-bis(4-hexylphenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde has a molecular weight of 1241.89 g/mol, XLogP of 24.38, 34 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4-[10-formyl-7,7-bis(4-hexylphenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-hexoxy-2-methylphenyl]-7,7-bis(4-hexylphenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde is sourced from PubChem (CID 159909559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).