3-[(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)methylperoxy]propyl 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

C39H28N6O4S2 — CID 59030343

IUPAC3-[(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)methylperoxy]propyl 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
SMILESC#Cc1cc2c(s1)C(c1ccccc1)=NCc1c(COOCCCOC(=O)c3ncn4c3CN=C(c3ccccc3)c3sc(C#C)cc3-4)ncn1-2
InChIInChI=1S/C39H28N6O4S2/c1-3-27-18-30-37(50-27)34(25-12-7-5-8-13-25)40-20-32-29(42-23-44(30)32)22-49-48-17-11-16-47-39(46)36-33-21-41-35(26-14-9-6-10-15-26)38-31(45(33)24-43-36)19-28(4-2)51-38/h1-2,5-10,12-15,18-19,23-24H,11,16-17,20-22H2
InChIKeyQSWMTGGUIXDTKU-UHFFFAOYSA-N
MW708.83 g/mol
LogP6.54
Rot. Bonds10

About 3-[(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)methylperoxy]propyl 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

3-[(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)methylperoxy]propyl 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 59030343) has the molecular formula C39H28N6O4S2 and a molecular weight of 708.83 g/mol. Its IUPAC name is 3-[(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)methylperoxy]propyl 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 Name3-[(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)methylperoxy]propyl 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 CID59030343
Molecular FormulaC39H28N6O4S2
Molecular Weight708.83 g/mol
Exact Mass708.16
IUPAC Name3-[(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)methylperoxy]propyl 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
SMILESC#Cc1cc2c(s1)C(c1ccccc1)=NCc1c(COOCCCOC(=O)c3ncn4c3CN=C(c3ccccc3)c3sc(C#C)cc3-4)ncn1-2
InChIInChI=1S/C39H28N6O4S2/c1-3-27-18-30-37(50-27)34(25-12-7-5-8-13-25)40-20-32-29(42-23-44(30)32)22-49-48-17-11-16-47-39(46)36-33-21-41-35(26-14-9-6-10-15-26)38-31(45(33)24-43-36)19-28(4-2)51-38/h1-2,5-10,12-15,18-19,23-24H,11,16-17,20-22H2
InChIKeyQSWMTGGUIXDTKU-UHFFFAOYSA-N
XLogP6.54
TPSA105.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.83
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(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)methylperoxy]propyl 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 3-[(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)methylperoxy]propyl 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 59030343) is 3-[(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)methylperoxy]propyl 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 3-[(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)methylperoxy]propyl 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 3-[(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)methylperoxy]propyl 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(COOCCCOC(=O)c3ncn4c3CN=C(c3ccccc3)c3sc(C#C)cc3-4)ncn1-2.
What is the InChIKey of 3-[(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)methylperoxy]propyl 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 QSWMTGGUIXDTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28N6O4S2/c1-3-27-18-30-37(50-27)34(25-12-7-5-8-13-25)40-20-32-29(42-23-44(30)32)22-49-48-17-11-16-47-39(46)36-33-21-41-35(26-14-9-6-10-15-26)38-31(45(33)24-43-36)19-28(4-2)51-38/h1-2,5-10,12-15,18-19,23-24H,11,16-17,20-22H2.
What are the key properties of 3-[(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)methylperoxy]propyl 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?
3-[(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)methylperoxy]propyl 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 708.83 g/mol, XLogP of 6.54, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(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)methylperoxy]propyl 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 59030343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).