14,14-bis(4-hexylphenyl)-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,11-tetraene-4,11-dicarbaldehyde

C37H40O2S3 — CID 135208847

About 14,14-bis(4-hexylphenyl)-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,11-tetraene-4,11-dicarbaldehyde

14,14-bis(4-hexylphenyl)-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,11-tetraene-4,11-dicarbaldehyde (PubChem CID 135208847) has the molecular formula C37H40O2S3 and a molecular weight of 612.93 g/mol. Its IUPAC name is 14,14-bis(4-hexylphenyl)-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,11-tetraene-4,11-dicarbaldehyde.

Molecular Properties

• Compound Name: 14,14-bis(4-hexylphenyl)-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,11-tetraene-4,11-dicarbaldehyde
• PubChem CID: 135208847
• Molecular Formula: C37H40O2S3
• Molecular Weight: 612.93 g/mol
• Exact Mass: 612.22
• IUPAC Name: 14,14-bis(4-hexylphenyl)-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,11-tetraene-4,11-dicarbaldehyde
• SMILES: CCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3c(sc4cc(C=O)sc34)C3SC(C=O)=CC32)cc1
• InChI: InChI=1S/C37H40O2S3/c1-3-5-7-9-11-25-13-17-27(18-14-25)37(28-19-15-26(16-20-28)12-10-8-6-4-2)31-21-29(23-38)40-34(31)36-33(37)35-32(42-36)22-30(24-39)41-35/h13-24,31,34H,3-12H2,1-2H3
• InChIKey: JIFGYNLAPNLVGO-UHFFFAOYSA-N
• XLogP: 10.86
• TPSA: 34.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.93
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 14,14-bis(4-hexylphenyl)-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,11-tetraene-4,11-dicarbaldehyde?

The IUPAC name of 14,14-bis(4-hexylphenyl)-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,11-tetraene-4,11-dicarbaldehyde (CID 135208847) is 14,14-bis(4-hexylphenyl)-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,11-tetraene-4,11-dicarbaldehyde.

What is the SMILES notation for 14,14-bis(4-hexylphenyl)-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,11-tetraene-4,11-dicarbaldehyde?

The canonical SMILES for 14,14-bis(4-hexylphenyl)-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,11-tetraene-4,11-dicarbaldehyde is CCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3c(sc4cc(C=O)sc34)C3SC(C=O)=CC32)cc1.

What is the InChIKey of 14,14-bis(4-hexylphenyl)-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,11-tetraene-4,11-dicarbaldehyde?

The InChIKey is JIFGYNLAPNLVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40O2S3/c1-3-5-7-9-11-25-13-17-27(18-14-25)37(28-19-15-26(16-20-28)12-10-8-6-4-2)31-21-29(23-38)40-34(31)36-33(37)35-32(42-36)22-30(24-39)41-35/h13-24,31,34H,3-12H2,1-2H3.

What are the key properties of 14,14-bis(4-hexylphenyl)-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,11-tetraene-4,11-dicarbaldehyde?

14,14-bis(4-hexylphenyl)-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,11-tetraene-4,11-dicarbaldehyde has a molecular weight of 612.93 g/mol, XLogP of 10.86, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14,14-bis(4-hexylphenyl)-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,11-tetraene-4,11-dicarbaldehyde is sourced from PubChem (CID 135208847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).