S-[3,6,7,10,11-pentakis[(4-methoxybenzoyl)sulfanyl]triphenylen-2-yl] 4-methoxybenzenecarbothioate

C66H48O12S6 — CID 54030980

About S-[3,6,7,10,11-pentakis[(4-methoxybenzoyl)sulfanyl]triphenylen-2-yl] 4-methoxybenzenecarbothioate

S-[3,6,7,10,11-pentakis[(4-methoxybenzoyl)sulfanyl]triphenylen-2-yl] 4-methoxybenzenecarbothioate (PubChem CID 54030980) has the molecular formula C66H48O12S6 and a molecular weight of 1225.50 g/mol. Its IUPAC name is S-[3,6,7,10,11-pentakis[(4-methoxybenzoyl)sulfanyl]triphenylen-2-yl] 4-methoxybenzenecarbothioate.

Molecular Properties

• Compound Name: S-[3,6,7,10,11-pentakis[(4-methoxybenzoyl)sulfanyl]triphenylen-2-yl] 4-methoxybenzenecarbothioate
• PubChem CID: 54030980
• Molecular Formula: C66H48O12S6
• Molecular Weight: 1225.50 g/mol
• Exact Mass: 1224.15
• IUPAC Name: S-[3,6,7,10,11-pentakis[(4-methoxybenzoyl)sulfanyl]triphenylen-2-yl] 4-methoxybenzenecarbothioate
• SMILES: COc1ccc(C(=O)Sc2cc3c4cc(SC(=O)c5ccc(OC)cc5)c(SC(=O)c5ccc(OC)cc5)cc4c4cc(SC(=O)c5ccc(OC)cc5)c(SC(=O)c5ccc(OC)cc5)cc4c3cc2SC(=O)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C66H48O12S6/c1-73-43-19-7-37(8-20-43)61(67)79-55-31-49-50(32-56(55)80-62(68)38-9-21-44(74-2)22-10-38)52-34-58(82-64(70)40-13-25-46(76-4)26-14-40)60(84-66(72)42-17-29-48(78-6)30-18-42)36-54(52)53-35-59(83-65(71)41-15-27-47(77-5)28-16-41)57(33-51(49)53)81-63(69)39-11-23-45(75-3)24-12-39/h7-36H,1-6H3
• InChIKey: LFOOKFJRQZGEHV-UHFFFAOYSA-N
• XLogP: 16.79
• TPSA: 157.80 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1225.50
LogP ≤ 5	16.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[3,6,7,10,11-pentakis[(4-methoxybenzoyl)sulfanyl]triphenylen-2-yl] 4-methoxybenzenecarbothioate?

The IUPAC name of S-[3,6,7,10,11-pentakis[(4-methoxybenzoyl)sulfanyl]triphenylen-2-yl] 4-methoxybenzenecarbothioate (CID 54030980) is S-[3,6,7,10,11-pentakis[(4-methoxybenzoyl)sulfanyl]triphenylen-2-yl] 4-methoxybenzenecarbothioate.

What is the SMILES notation for S-[3,6,7,10,11-pentakis[(4-methoxybenzoyl)sulfanyl]triphenylen-2-yl] 4-methoxybenzenecarbothioate?

The canonical SMILES for S-[3,6,7,10,11-pentakis[(4-methoxybenzoyl)sulfanyl]triphenylen-2-yl] 4-methoxybenzenecarbothioate is COc1ccc(C(=O)Sc2cc3c4cc(SC(=O)c5ccc(OC)cc5)c(SC(=O)c5ccc(OC)cc5)cc4c4cc(SC(=O)c5ccc(OC)cc5)c(SC(=O)c5ccc(OC)cc5)cc4c3cc2SC(=O)c2ccc(OC)cc2)cc1.

What is the InChIKey of S-[3,6,7,10,11-pentakis[(4-methoxybenzoyl)sulfanyl]triphenylen-2-yl] 4-methoxybenzenecarbothioate?

The InChIKey is LFOOKFJRQZGEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H48O12S6/c1-73-43-19-7-37(8-20-43)61(67)79-55-31-49-50(32-56(55)80-62(68)38-9-21-44(74-2)22-10-38)52-34-58(82-64(70)40-13-25-46(76-4)26-14-40)60(84-66(72)42-17-29-48(78-6)30-18-42)36-54(52)53-35-59(83-65(71)41-15-27-47(77-5)28-16-41)57(33-51(49)53)81-63(69)39-11-23-45(75-3)24-12-39/h7-36H,1-6H3.

What are the key properties of S-[3,6,7,10,11-pentakis[(4-methoxybenzoyl)sulfanyl]triphenylen-2-yl] 4-methoxybenzenecarbothioate?

S-[3,6,7,10,11-pentakis[(4-methoxybenzoyl)sulfanyl]triphenylen-2-yl] 4-methoxybenzenecarbothioate has a molecular weight of 1225.50 g/mol, XLogP of 16.79, 18 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for S-[3,6,7,10,11-pentakis[(4-methoxybenzoyl)sulfanyl]triphenylen-2-yl] 4-methoxybenzenecarbothioate is sourced from PubChem (CID 54030980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).