[4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl]methylperoxymethoxymethoxymethyl 4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate

C41H32N6O6S2 — CID 21065269

About [4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl]methylperoxymethoxymethoxymethyl 4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate

[4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl]methylperoxymethoxymethoxymethyl 4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate (PubChem CID 21065269) has the molecular formula C41H32N6O6S2 and a molecular weight of 768.88 g/mol. Its IUPAC name is [4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl]methylperoxymethoxymethoxymethyl 4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate.

Molecular Properties

• Compound Name: [4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl]methylperoxymethoxymethoxymethyl 4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate
• PubChem CID: 21065269
• Molecular Formula: C41H32N6O6S2
• Molecular Weight: 768.88 g/mol
• Exact Mass: 768.18
• IUPAC Name: [4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl]methylperoxymethoxymethoxymethyl 4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate
• SMILES: C#Cc1cc2c(s1)C(c1ccccc1C)=NCc1c(COOCOCOCOC(=O)c3ncn4c3CN=C(c3ccccc3C)c3sc(C#C)cc3-4)ncn1-2
• InChI: InChI=1S/C41H32N6O6S2/c1-5-27-15-32-39(54-27)36(29-13-9-7-11-25(29)3)42-17-34-31(44-20-46(32)34)19-52-53-24-50-22-49-23-51-41(48)38-35-18-43-37(30-14-10-8-12-26(30)4)40-33(47(35)21-45-38)16-28(6-2)55-40/h1-2,7-16,20-21H,17-19,22-24H2,3-4H3
• InChIKey: XOTHEXGHERRTFU-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 123.58 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.88
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl]methylperoxymethoxymethoxymethyl 4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate?

The IUPAC name of [4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl]methylperoxymethoxymethoxymethyl 4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate (CID 21065269) is [4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl]methylperoxymethoxymethoxymethyl 4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate.

What is the SMILES notation for [4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl]methylperoxymethoxymethoxymethyl 4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate?

The canonical SMILES for [4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl]methylperoxymethoxymethoxymethyl 4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate is C#Cc1cc2c(s1)C(c1ccccc1C)=NCc1c(COOCOCOCOC(=O)c3ncn4c3CN=C(c3ccccc3C)c3sc(C#C)cc3-4)ncn1-2.

What is the InChIKey of [4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl]methylperoxymethoxymethoxymethyl 4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate?

The InChIKey is XOTHEXGHERRTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32N6O6S2/c1-5-27-15-32-39(54-27)36(29-13-9-7-11-25(29)3)42-17-34-31(44-20-46(32)34)19-52-53-24-50-22-49-23-51-41(48)38-35-18-43-37(30-14-10-8-12-26(30)4)40-33(47(35)21-45-38)16-28(6-2)55-40/h1-2,7-16,20-21H,17-19,22-24H2,3-4H3.

What are the key properties of [4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl]methylperoxymethoxymethoxymethyl 4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate?

[4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl]methylperoxymethoxymethoxymethyl 4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate has a molecular weight of 768.88 g/mol, XLogP of 6.67, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl]methylperoxymethoxymethoxymethyl 4-ethynyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate is sourced from PubChem (CID 21065269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).