18,23-dithia-4,7,11-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.022,30.024,29]hentriaconta-1,3(15),5,7,9(14),10,12,16,19(31),20,22(30),24,26,28-tetradecaene

C26H13N3S2 — CID 163552219

IUPAC18,23-dithia-4,7,11-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.022,30.024,29]hentriaconta-1,3(15),5,7,9(14),10,12,16,19(31),20,22(30),24,26,28-tetradecaene
SMILESc1ccc2c(c1)sc1ccc3sc4cc5c6ccncc6c6nccn6c5cc4c3c12
InChIInChI=1S/C26H13N3S2/c1-2-4-20-15(3-1)24-21(30-20)5-6-22-25(24)17-11-19-16(12-23(17)31-22)14-7-8-27-13-18(14)26-28-9-10-29(19)26/h1-13H
InChIKeyFNHNLGXQUUNSNQ-UHFFFAOYSA-N
MW431.55 g/mol
LogP7.77
Rot. Bonds

About 18,23-dithia-4,7,11-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.022,30.024,29]hentriaconta-1,3(15),5,7,9(14),10,12,16,19(31),20,22(30),24,26,28-tetradecaene

18,23-dithia-4,7,11-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.022,30.024,29]hentriaconta-1,3(15),5,7,9(14),10,12,16,19(31),20,22(30),24,26,28-tetradecaene (PubChem CID 163552219) has the molecular formula C26H13N3S2 and a molecular weight of 431.55 g/mol. Its IUPAC name is 18,23-dithia-4,7,11-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.022,30.024,29]hentriaconta-1,3(15),5,7,9(14),10,12,16,19(31),20,22(30),24,26,28-tetradecaene.

Molecular Properties

Compound Name18,23-dithia-4,7,11-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.022,30.024,29]hentriaconta-1,3(15),5,7,9(14),10,12,16,19(31),20,22(30),24,26,28-tetradecaene
PubChem CID163552219
Molecular FormulaC26H13N3S2
Molecular Weight431.55 g/mol
Exact Mass431.06
IUPAC Name18,23-dithia-4,7,11-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.022,30.024,29]hentriaconta-1,3(15),5,7,9(14),10,12,16,19(31),20,22(30),24,26,28-tetradecaene
SMILESc1ccc2c(c1)sc1ccc3sc4cc5c6ccncc6c6nccn6c5cc4c3c12
InChIInChI=1S/C26H13N3S2/c1-2-4-20-15(3-1)24-21(30-20)5-6-22-25(24)17-11-19-16(12-23(17)31-22)14-7-8-27-13-18(14)26-28-9-10-29(19)26/h1-13H
InChIKeyFNHNLGXQUUNSNQ-UHFFFAOYSA-N
XLogP7.77
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.55
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 18,23-dithia-4,7,11-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.022,30.024,29]hentriaconta-1,3(15),5,7,9(14),10,12,16,19(31),20,22(30),24,26,28-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18,23-dithia-4,7,11-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.022,30.024,29]hentriaconta-1,3(15),5,7,9(14),10,12,16,19(31),20,22(30),24,26,28-tetradecaene?
The IUPAC name of 18,23-dithia-4,7,11-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.022,30.024,29]hentriaconta-1,3(15),5,7,9(14),10,12,16,19(31),20,22(30),24,26,28-tetradecaene (CID 163552219) is 18,23-dithia-4,7,11-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.022,30.024,29]hentriaconta-1,3(15),5,7,9(14),10,12,16,19(31),20,22(30),24,26,28-tetradecaene.
What is the SMILES notation for 18,23-dithia-4,7,11-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.022,30.024,29]hentriaconta-1,3(15),5,7,9(14),10,12,16,19(31),20,22(30),24,26,28-tetradecaene?
The canonical SMILES for 18,23-dithia-4,7,11-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.022,30.024,29]hentriaconta-1,3(15),5,7,9(14),10,12,16,19(31),20,22(30),24,26,28-tetradecaene is c1ccc2c(c1)sc1ccc3sc4cc5c6ccncc6c6nccn6c5cc4c3c12.
What is the InChIKey of 18,23-dithia-4,7,11-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.022,30.024,29]hentriaconta-1,3(15),5,7,9(14),10,12,16,19(31),20,22(30),24,26,28-tetradecaene?
The InChIKey is FNHNLGXQUUNSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H13N3S2/c1-2-4-20-15(3-1)24-21(30-20)5-6-22-25(24)17-11-19-16(12-23(17)31-22)14-7-8-27-13-18(14)26-28-9-10-29(19)26/h1-13H.
What are the key properties of 18,23-dithia-4,7,11-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.022,30.024,29]hentriaconta-1,3(15),5,7,9(14),10,12,16,19(31),20,22(30),24,26,28-tetradecaene?
18,23-dithia-4,7,11-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.022,30.024,29]hentriaconta-1,3(15),5,7,9(14),10,12,16,19(31),20,22(30),24,26,28-tetradecaene has a molecular weight of 431.55 g/mol, XLogP of 7.77, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18,23-dithia-4,7,11-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.022,30.024,29]hentriaconta-1,3(15),5,7,9(14),10,12,16,19(31),20,22(30),24,26,28-tetradecaene is sourced from PubChem (CID 163552219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).