2,8-diphenyl-5-thia-11λ4-selena-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene

C18H10N4SSe — CID 139250069

IUPAC2,8-diphenyl-5-thia-11λ4-selena-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene
SMILESc1ccc(-c2c3c(c(-c4ccccc4)c4nsnc24)N=[Se]=N3)cc1
InChIInChI=1S/C18H10N4SSe/c1-3-7-11(8-4-1)13-15-16(20-23-19-15)14(12-9-5-2-6-10-12)18-17(13)21-24-22-18/h1-10H
InChIKeyNLRGKBWFYPQKIH-UHFFFAOYSA-N
MW393.33 g/mol
LogP5.37
Rot. Bonds2

About 2,8-diphenyl-5-thia-11λ4-selena-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene

2,8-diphenyl-5-thia-11λ4-selena-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene (PubChem CID 139250069) has the molecular formula C18H10N4SSe and a molecular weight of 393.33 g/mol. Its IUPAC name is 2,8-diphenyl-5-thia-11λ4-selena-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene.

Molecular Properties

Compound Name2,8-diphenyl-5-thia-11λ4-selena-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene
PubChem CID139250069
Molecular FormulaC18H10N4SSe
Molecular Weight393.33 g/mol
Exact Mass393.98
IUPAC Name2,8-diphenyl-5-thia-11λ4-selena-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene
SMILESc1ccc(-c2c3c(c(-c4ccccc4)c4nsnc24)N=[Se]=N3)cc1
InChIInChI=1S/C18H10N4SSe/c1-3-7-11(8-4-1)13-15-16(20-23-19-15)14(12-9-5-2-6-10-12)18-17(13)21-24-22-18/h1-10H
InChIKeyNLRGKBWFYPQKIH-UHFFFAOYSA-N
XLogP5.37
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.33
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2,8-diphenyl-5-thia-11λ4-selena-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,8-diphenyl-5-thia-11λ4-selena-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene?
The IUPAC name of 2,8-diphenyl-5-thia-11λ4-selena-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene (CID 139250069) is 2,8-diphenyl-5-thia-11λ4-selena-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene.
What is the SMILES notation for 2,8-diphenyl-5-thia-11λ4-selena-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene?
The canonical SMILES for 2,8-diphenyl-5-thia-11λ4-selena-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene is c1ccc(-c2c3c(c(-c4ccccc4)c4nsnc24)N=[Se]=N3)cc1.
What is the InChIKey of 2,8-diphenyl-5-thia-11λ4-selena-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene?
The InChIKey is NLRGKBWFYPQKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N4SSe/c1-3-7-11(8-4-1)13-15-16(20-23-19-15)14(12-9-5-2-6-10-12)18-17(13)21-24-22-18/h1-10H.
What are the key properties of 2,8-diphenyl-5-thia-11λ4-selena-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene?
2,8-diphenyl-5-thia-11λ4-selena-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene has a molecular weight of 393.33 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-diphenyl-5-thia-11λ4-selena-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene is sourced from PubChem (CID 139250069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).