8-phenyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,14-pentaene-12-thione

C15H10N6S — CID 21226906

IUPAC8-phenyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,14-pentaene-12-thione
SMILESS=c1[nH]nc2n1nc1n(-c3ccccc3)c3ccccc3n12
InChIInChI=1S/C15H10N6S/c22-15-17-16-13-20-12-9-5-4-8-11(12)19(14(20)18-21(13)15)10-6-2-1-3-7-10/h1-9H,(H,17,22)
InChIKeyNLZVHRBMPHORSS-UHFFFAOYSA-N
MW306.35 g/mol
LogP2.98
Rot. Bonds1

About 8-phenyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,14-pentaene-12-thione

8-phenyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,14-pentaene-12-thione (PubChem CID 21226906) has the molecular formula C15H10N6S and a molecular weight of 306.35 g/mol. Its IUPAC name is 8-phenyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,14-pentaene-12-thione.

Molecular Properties

Compound Name8-phenyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,14-pentaene-12-thione
PubChem CID21226906
Molecular FormulaC15H10N6S
Molecular Weight306.35 g/mol
Exact Mass306.07
IUPAC Name8-phenyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,14-pentaene-12-thione
SMILESS=c1[nH]nc2n1nc1n(-c3ccccc3)c3ccccc3n12
InChIInChI=1S/C15H10N6S/c22-15-17-16-13-20-12-9-5-4-8-11(12)19(14(20)18-21(13)15)10-6-2-1-3-7-10/h1-9H,(H,17,22)
InChIKeyNLZVHRBMPHORSS-UHFFFAOYSA-N
XLogP2.98
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 8-phenyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,14-pentaene-12-thione?
The IUPAC name of 8-phenyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,14-pentaene-12-thione (CID 21226906) is 8-phenyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,14-pentaene-12-thione.
What is the SMILES notation for 8-phenyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,14-pentaene-12-thione?
The canonical SMILES for 8-phenyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,14-pentaene-12-thione is S=c1[nH]nc2n1nc1n(-c3ccccc3)c3ccccc3n12.
What is the InChIKey of 8-phenyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,14-pentaene-12-thione?
The InChIKey is NLZVHRBMPHORSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N6S/c22-15-17-16-13-20-12-9-5-4-8-11(12)19(14(20)18-21(13)15)10-6-2-1-3-7-10/h1-9H,(H,17,22).
What are the key properties of 8-phenyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,14-pentaene-12-thione?
8-phenyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,14-pentaene-12-thione has a molecular weight of 306.35 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-phenyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,14-pentaene-12-thione is sourced from PubChem (CID 21226906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).