10,12-diphenyl-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,4,7,10,12-pentaene-3-thione

C21H14N4S — CID 135746961

IUPAC10,12-diphenyl-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,4,7,10,12-pentaene-3-thione
SMILESS=c1nc[nH]c2nn3c(-c4ccccc4)cc(-c4ccccc4)cc3c12
InChIInChI=1S/C21H14N4S/c26-21-19-18-12-16(14-7-3-1-4-8-14)11-17(15-9-5-2-6-10-15)25(18)24-20(19)22-13-23-21/h1-13H,(H,22,23,24,26)
InChIKeyMQEFHRGFODLCSE-UHFFFAOYSA-N
MW354.44 g/mol
LogP5.27
Rot. Bonds2

About 10,12-diphenyl-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,4,7,10,12-pentaene-3-thione

10,12-diphenyl-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,4,7,10,12-pentaene-3-thione (PubChem CID 135746961) has the molecular formula C21H14N4S and a molecular weight of 354.44 g/mol. Its IUPAC name is 10,12-diphenyl-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,4,7,10,12-pentaene-3-thione.

Molecular Properties

Compound Name10,12-diphenyl-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,4,7,10,12-pentaene-3-thione
PubChem CID135746961
Molecular FormulaC21H14N4S
Molecular Weight354.44 g/mol
Exact Mass354.09
IUPAC Name10,12-diphenyl-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,4,7,10,12-pentaene-3-thione
SMILESS=c1nc[nH]c2nn3c(-c4ccccc4)cc(-c4ccccc4)cc3c12
InChIInChI=1S/C21H14N4S/c26-21-19-18-12-16(14-7-3-1-4-8-14)11-17(15-9-5-2-6-10-15)25(18)24-20(19)22-13-23-21/h1-13H,(H,22,23,24,26)
InChIKeyMQEFHRGFODLCSE-UHFFFAOYSA-N
XLogP5.27
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.44
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10,12-diphenyl-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,4,7,10,12-pentaene-3-thione?
The IUPAC name of 10,12-diphenyl-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,4,7,10,12-pentaene-3-thione (CID 135746961) is 10,12-diphenyl-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,4,7,10,12-pentaene-3-thione.
What is the SMILES notation for 10,12-diphenyl-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,4,7,10,12-pentaene-3-thione?
The canonical SMILES for 10,12-diphenyl-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,4,7,10,12-pentaene-3-thione is S=c1nc[nH]c2nn3c(-c4ccccc4)cc(-c4ccccc4)cc3c12.
What is the InChIKey of 10,12-diphenyl-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,4,7,10,12-pentaene-3-thione?
The InChIKey is MQEFHRGFODLCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4S/c26-21-19-18-12-16(14-7-3-1-4-8-14)11-17(15-9-5-2-6-10-15)25(18)24-20(19)22-13-23-21/h1-13H,(H,22,23,24,26).
What are the key properties of 10,12-diphenyl-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,4,7,10,12-pentaene-3-thione?
10,12-diphenyl-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,4,7,10,12-pentaene-3-thione has a molecular weight of 354.44 g/mol, XLogP of 5.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10,12-diphenyl-4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,4,7,10,12-pentaene-3-thione is sourced from PubChem (CID 135746961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).