S-[6-[(4-methoxyphenyl)methylsulfanyl]-7,10-bis[(4-methylbenzoyl)sulfanyl]-11-(4-methylcyclohexa-1,5-diene-1-carbonyl)sulfanyl-3-[[4-[2-(2,4,6-trimethylphenyl)ethyl]phenyl]methylsulfanyl]triphenylen-2-yl] 4-methylbenzenecarbothioate

C76H66O5S6 — CID 54522240

About S-[6-[(4-methoxyphenyl)methylsulfanyl]-7,10-bis[(4-methylbenzoyl)sulfanyl]-11-(4-methylcyclohexa-1,5-diene-1-carbonyl)sulfanyl-3-[[4-[2-(2,4,6-trimethylphenyl)ethyl]phenyl]methylsulfanyl]triphenylen-2-yl] 4-methylbenzenecarbothioate

S-[6-[(4-methoxyphenyl)methylsulfanyl]-7,10-bis[(4-methylbenzoyl)sulfanyl]-11-(4-methylcyclohexa-1,5-diene-1-carbonyl)sulfanyl-3-[[4-[2-(2,4,6-trimethylphenyl)ethyl]phenyl]methylsulfanyl]triphenylen-2-yl] 4-methylbenzenecarbothioate (PubChem CID 54522240) has the molecular formula C76H66O5S6 and a molecular weight of 1251.76 g/mol. Its IUPAC name is S-[6-[(4-methoxyphenyl)methylsulfanyl]-7,10-bis[(4-methylbenzoyl)sulfanyl]-11-(4-methylcyclohexa-1,5-diene-1-carbonyl)sulfanyl-3-[[4-[2-(2,4,6-trimethylphenyl)ethyl]phenyl]methylsulfanyl]triphenylen-2-yl] 4-methylbenzenecarbothioate.

Molecular Properties

• Compound Name: S-[6-[(4-methoxyphenyl)methylsulfanyl]-7,10-bis[(4-methylbenzoyl)sulfanyl]-11-(4-methylcyclohexa-1,5-diene-1-carbonyl)sulfanyl-3-[[4-[2-(2,4,6-trimethylphenyl)ethyl]phenyl]methylsulfanyl]triphenylen-2-yl] 4-methylbenzenecarbothioate
• PubChem CID: 54522240
• Molecular Formula: C76H66O5S6
• Molecular Weight: 1251.76 g/mol
• Exact Mass: 1250.32
• IUPAC Name: S-[6-[(4-methoxyphenyl)methylsulfanyl]-7,10-bis[(4-methylbenzoyl)sulfanyl]-11-(4-methylcyclohexa-1,5-diene-1-carbonyl)sulfanyl-3-[[4-[2-(2,4,6-trimethylphenyl)ethyl]phenyl]methylsulfanyl]triphenylen-2-yl] 4-methylbenzenecarbothioate
• SMILES: COc1ccc(CSc2cc3c4cc(SCc5ccc(CCc6c(C)cc(C)cc6C)cc5)c(SC(=O)c5ccc(C)cc5)cc4c4cc(SC(=O)C5=CCC(C)C=C5)c(SC(=O)c5ccc(C)cc5)cc4c3cc2SC(=O)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C76H66O5S6/c1-45-9-24-55(25-10-45)73(77)84-69-39-63-61(37-67(69)82-43-53-19-17-52(18-20-53)23-34-60-50(6)35-49(5)36-51(60)7)62-38-68(83-44-54-21-32-59(81-8)33-22-54)70(85-74(78)56-26-11-46(2)12-27-56)40-64(62)66-42-72(87-76(80)58-30-15-48(4)16-31-58)71(41-65(63)66)86-75(79)57-28-13-47(3)14-29-57/h9-13,15-22,24-33,35-42,47H,14,23,34,43-44H2,1-8H3
• InChIKey: YQPWJYLDXWMZIW-UHFFFAOYSA-N
• XLogP: 21.31
• TPSA: 77.51 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1251.76
LogP ≤ 5	21.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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-[6-[(4-methoxyphenyl)methylsulfanyl]-7,10-bis[(4-methylbenzoyl)sulfanyl]-11-(4-methylcyclohexa-1,5-diene-1-carbonyl)sulfanyl-3-[[4-[2-(2,4,6-trimethylphenyl)ethyl]phenyl]methylsulfanyl]triphenylen-2-yl] 4-methylbenzenecarbothioate?

The IUPAC name of S-[6-[(4-methoxyphenyl)methylsulfanyl]-7,10-bis[(4-methylbenzoyl)sulfanyl]-11-(4-methylcyclohexa-1,5-diene-1-carbonyl)sulfanyl-3-[[4-[2-(2,4,6-trimethylphenyl)ethyl]phenyl]methylsulfanyl]triphenylen-2-yl] 4-methylbenzenecarbothioate (CID 54522240) is S-[6-[(4-methoxyphenyl)methylsulfanyl]-7,10-bis[(4-methylbenzoyl)sulfanyl]-11-(4-methylcyclohexa-1,5-diene-1-carbonyl)sulfanyl-3-[[4-[2-(2,4,6-trimethylphenyl)ethyl]phenyl]methylsulfanyl]triphenylen-2-yl] 4-methylbenzenecarbothioate.

What is the SMILES notation for S-[6-[(4-methoxyphenyl)methylsulfanyl]-7,10-bis[(4-methylbenzoyl)sulfanyl]-11-(4-methylcyclohexa-1,5-diene-1-carbonyl)sulfanyl-3-[[4-[2-(2,4,6-trimethylphenyl)ethyl]phenyl]methylsulfanyl]triphenylen-2-yl] 4-methylbenzenecarbothioate?

The canonical SMILES for S-[6-[(4-methoxyphenyl)methylsulfanyl]-7,10-bis[(4-methylbenzoyl)sulfanyl]-11-(4-methylcyclohexa-1,5-diene-1-carbonyl)sulfanyl-3-[[4-[2-(2,4,6-trimethylphenyl)ethyl]phenyl]methylsulfanyl]triphenylen-2-yl] 4-methylbenzenecarbothioate is COc1ccc(CSc2cc3c4cc(SCc5ccc(CCc6c(C)cc(C)cc6C)cc5)c(SC(=O)c5ccc(C)cc5)cc4c4cc(SC(=O)C5=CCC(C)C=C5)c(SC(=O)c5ccc(C)cc5)cc4c3cc2SC(=O)c2ccc(C)cc2)cc1.

What is the InChIKey of S-[6-[(4-methoxyphenyl)methylsulfanyl]-7,10-bis[(4-methylbenzoyl)sulfanyl]-11-(4-methylcyclohexa-1,5-diene-1-carbonyl)sulfanyl-3-[[4-[2-(2,4,6-trimethylphenyl)ethyl]phenyl]methylsulfanyl]triphenylen-2-yl] 4-methylbenzenecarbothioate?

The InChIKey is YQPWJYLDXWMZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H66O5S6/c1-45-9-24-55(25-10-45)73(77)84-69-39-63-61(37-67(69)82-43-53-19-17-52(18-20-53)23-34-60-50(6)35-49(5)36-51(60)7)62-38-68(83-44-54-21-32-59(81-8)33-22-54)70(85-74(78)56-26-11-46(2)12-27-56)40-64(62)66-42-72(87-76(80)58-30-15-48(4)16-31-58)71(41-65(63)66)86-75(79)57-28-13-47(3)14-29-57/h9-13,15-22,24-33,35-42,47H,14,23,34,43-44H2,1-8H3.

What are the key properties of S-[6-[(4-methoxyphenyl)methylsulfanyl]-7,10-bis[(4-methylbenzoyl)sulfanyl]-11-(4-methylcyclohexa-1,5-diene-1-carbonyl)sulfanyl-3-[[4-[2-(2,4,6-trimethylphenyl)ethyl]phenyl]methylsulfanyl]triphenylen-2-yl] 4-methylbenzenecarbothioate?

S-[6-[(4-methoxyphenyl)methylsulfanyl]-7,10-bis[(4-methylbenzoyl)sulfanyl]-11-(4-methylcyclohexa-1,5-diene-1-carbonyl)sulfanyl-3-[[4-[2-(2,4,6-trimethylphenyl)ethyl]phenyl]methylsulfanyl]triphenylen-2-yl] 4-methylbenzenecarbothioate has a molecular weight of 1251.76 g/mol, XLogP of 21.31, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for S-[6-[(4-methoxyphenyl)methylsulfanyl]-7,10-bis[(4-methylbenzoyl)sulfanyl]-11-(4-methylcyclohexa-1,5-diene-1-carbonyl)sulfanyl-3-[[4-[2-(2,4,6-trimethylphenyl)ethyl]phenyl]methylsulfanyl]triphenylen-2-yl] 4-methylbenzenecarbothioate is sourced from PubChem (CID 54522240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).