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

C39H26N6O4S2 — CID 58826359

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

[4-[(4-ethynyl-7-phenyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl)oxy]-4-oxobutyl] 4-ethynyl-7-phenyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate (PubChem CID 58826359) has the molecular formula C39H26N6O4S2 and a molecular weight of 706.81 g/mol. Its IUPAC name is [4-[(4-ethynyl-7-phenyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl)oxy]-4-oxobutyl] 4-ethynyl-7-phenyl-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-[(4-ethynyl-7-phenyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl)oxy]-4-oxobutyl] 4-ethynyl-7-phenyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate
• PubChem CID: 58826359
• Molecular Formula: C39H26N6O4S2
• Molecular Weight: 706.81 g/mol
• Exact Mass: 706.15
• IUPAC Name: [4-[(4-ethynyl-7-phenyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl)oxy]-4-oxobutyl] 4-ethynyl-7-phenyl-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(c1ccccc1)=NCc1c(OC(=O)CCCOC(=O)c3ncn4c3CN=C(c3ccccc3)c3sc(C#C)cc3-4)ncn1-2
• InChI: InChI=1S/C39H26N6O4S2/c1-3-26-18-28-36(50-26)33(24-12-7-5-8-13-24)40-20-30-35(42-22-44(28)30)39(47)48-17-11-16-32(46)49-38-31-21-41-34(25-14-9-6-10-15-25)37-29(45(31)23-43-38)19-27(4-2)51-37/h1-2,5-10,12-15,18-19,22-23H,11,16-17,20-21H2
• InChIKey: DDMHCVZHWRYZFV-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 112.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	706.81
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(4-ethynyl-7-phenyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl)oxy]-4-oxobutyl] 4-ethynyl-7-phenyl-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-[(4-ethynyl-7-phenyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl)oxy]-4-oxobutyl] 4-ethynyl-7-phenyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate (CID 58826359) is [4-[(4-ethynyl-7-phenyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl)oxy]-4-oxobutyl] 4-ethynyl-7-phenyl-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-[(4-ethynyl-7-phenyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl)oxy]-4-oxobutyl] 4-ethynyl-7-phenyl-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-[(4-ethynyl-7-phenyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl)oxy]-4-oxobutyl] 4-ethynyl-7-phenyl-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(c1ccccc1)=NCc1c(OC(=O)CCCOC(=O)c3ncn4c3CN=C(c3ccccc3)c3sc(C#C)cc3-4)ncn1-2.

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

The InChIKey is DDMHCVZHWRYZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26N6O4S2/c1-3-26-18-28-36(50-26)33(24-12-7-5-8-13-24)40-20-30-35(42-22-44(28)30)39(47)48-17-11-16-32(46)49-38-31-21-41-34(25-14-9-6-10-15-25)37-29(45(31)23-43-38)19-27(4-2)51-37/h1-2,5-10,12-15,18-19,22-23H,11,16-17,20-21H2.

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

[4-[(4-ethynyl-7-phenyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl)oxy]-4-oxobutyl] 4-ethynyl-7-phenyl-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 706.81 g/mol, XLogP of 6.39, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(4-ethynyl-7-phenyl-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl)oxy]-4-oxobutyl] 4-ethynyl-7-phenyl-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 58826359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).