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)peroxy]butyl 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 58828391

IUPAC4-[(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)peroxy]butyl 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(OOCCCCOC(=O)c3ncn4c3CN=C(c3ccccc3)c3sc(C#C)cc3-4)ncn1-2
InChIInChI=1S/C39H28N6O4S2/c1-3-27-19-29-36(50-27)33(25-13-7-5-8-14-25)40-21-31-35(42-23-44(29)31)39(46)47-17-11-12-18-48-49-38-32-22-41-34(26-15-9-6-10-16-26)37-30(45(32)24-43-38)20-28(4-2)51-37/h1-2,5-10,13-16,19-20,23-24H,11-12,17-18,21-22H2
InChIKeyFWQRXUTXKVKKED-UHFFFAOYSA-N
MW708.83 g/mol
LogP6.79
Rot. Bonds10

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)peroxy]butyl 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)peroxy]butyl 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 58828391) has the molecular formula C39H28N6O4S2 and a molecular weight of 708.83 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)peroxy]butyl 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 Name4-[(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)peroxy]butyl 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 CID58828391
Molecular FormulaC39H28N6O4S2
Molecular Weight708.83 g/mol
Exact Mass708.16
IUPAC Name4-[(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)peroxy]butyl 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(OOCCCCOC(=O)c3ncn4c3CN=C(c3ccccc3)c3sc(C#C)cc3-4)ncn1-2
InChIInChI=1S/C39H28N6O4S2/c1-3-27-19-29-36(50-27)33(25-13-7-5-8-14-25)40-21-31-35(42-23-44(29)31)39(46)47-17-11-12-18-48-49-38-32-22-41-34(26-15-9-6-10-16-26)37-30(45(32)24-43-38)20-28(4-2)51-37/h1-2,5-10,13-16,19-20,23-24H,11-12,17-18,21-22H2
InChIKeyFWQRXUTXKVKKED-UHFFFAOYSA-N
XLogP6.79
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 ≤ 56.79
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'}

Analyze 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)peroxy]butyl 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 with MolForge

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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)peroxy]butyl 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)peroxy]butyl 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 58828391) 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)peroxy]butyl 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)peroxy]butyl 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)peroxy]butyl 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(OOCCCCOC(=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)peroxy]butyl 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 FWQRXUTXKVKKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28N6O4S2/c1-3-27-19-29-36(50-27)33(25-13-7-5-8-14-25)40-21-31-35(42-23-44(29)31)39(46)47-17-11-12-18-48-49-38-32-22-41-34(26-15-9-6-10-16-26)37-30(45(32)24-43-38)20-28(4-2)51-37/h1-2,5-10,13-16,19-20,23-24H,11-12,17-18,21-22H2.
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)peroxy]butyl 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)peroxy]butyl 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 6.79, 10 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)peroxy]butyl 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 58828391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).