26-thia-2,9,15-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24,27-tridecaene

C24H13N3S — CID 163503874

About 26-thia-2,9,15-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24,27-tridecaene

26-thia-2,9,15-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24,27-tridecaene (PubChem CID 163503874) has the molecular formula C24H13N3S and a molecular weight of 375.46 g/mol. Its IUPAC name is 26-thia-2,9,15-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24,27-tridecaene.

Molecular Properties

• Compound Name: 26-thia-2,9,15-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24,27-tridecaene
• PubChem CID: 163503874
• Molecular Formula: C24H13N3S
• Molecular Weight: 375.46 g/mol
• Exact Mass: 375.08
• IUPAC Name: 26-thia-2,9,15-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24,27-tridecaene
• SMILES: c1ccc2c(c1)nc1c3cccnc3c3cc4c(cc3n21)sc1ccccc14
• InChI: InChI=1S/C24H13N3S/c1-4-10-21-14(6-1)16-12-17-20(13-22(16)28-21)27-19-9-3-2-8-18(19)26-24(27)15-7-5-11-25-23(15)17/h1-13H
• InChIKey: UWEUZFXUJWANPE-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 30.19 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	375.46
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 26-thia-2,9,15-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24,27-tridecaene?

The IUPAC name of 26-thia-2,9,15-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24,27-tridecaene (CID 163503874) is 26-thia-2,9,15-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24,27-tridecaene.

What is the SMILES notation for 26-thia-2,9,15-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24,27-tridecaene?

The canonical SMILES for 26-thia-2,9,15-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24,27-tridecaene is c1ccc2c(c1)nc1c3cccnc3c3cc4c(cc3n21)sc1ccccc14.

What is the InChIKey of 26-thia-2,9,15-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24,27-tridecaene?

The InChIKey is UWEUZFXUJWANPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13N3S/c1-4-10-21-14(6-1)16-12-17-20(13-22(16)28-21)27-19-9-3-2-8-18(19)26-24(27)15-7-5-11-25-23(15)17/h1-13H.

What are the key properties of 26-thia-2,9,15-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24,27-tridecaene?

26-thia-2,9,15-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24,27-tridecaene has a molecular weight of 375.46 g/mol, XLogP of 6.56, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 26-thia-2,9,15-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24,27-tridecaene is sourced from PubChem (CID 163503874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).