22,25,29-triazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,25.026,31]hentriaconta-1,3,5,7,10,12,14,16,19,21,23,26(31),27,29-tetradecaene

C28H17N3 — CID 158143901

About 22,25,29-triazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,25.026,31]hentriaconta-1,3,5,7,10,12,14,16,19,21,23,26(31),27,29-tetradecaene

22,25,29-triazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,25.026,31]hentriaconta-1,3,5,7,10,12,14,16,19,21,23,26(31),27,29-tetradecaene (PubChem CID 158143901) has the molecular formula C28H17N3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 22,25,29-triazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,25.026,31]hentriaconta-1,3,5,7,10,12,14,16,19,21,23,26(31),27,29-tetradecaene.

Molecular Properties

• Compound Name: 22,25,29-triazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,25.026,31]hentriaconta-1,3,5,7,10,12,14,16,19,21,23,26(31),27,29-tetradecaene
• PubChem CID: 158143901
• Molecular Formula: C28H17N3
• Molecular Weight: 395.46 g/mol
• Exact Mass: 395.14
• IUPAC Name: 22,25,29-triazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,25.026,31]hentriaconta-1,3,5,7,10,12,14,16,19,21,23,26(31),27,29-tetradecaene
• SMILES: c1ccc2c(c1)Cc1c-2c2c(c3c4cnccc4n4ccnc4c13)-c1ccccc1C2
• InChI: InChI=1S/C28H17N3/c1-3-7-18-16(5-1)14-21-24(18)20-13-17-6-2-4-8-19(17)25(20)26-22-15-29-10-9-23(22)31-12-11-30-28(31)27(21)26/h1-12,15H,13-14H2
• InChIKey: DLMZQIUXEBFZGU-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 30.19 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.46
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22,25,29-triazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,25.026,31]hentriaconta-1,3,5,7,10,12,14,16,19,21,23,26(31),27,29-tetradecaene?

The IUPAC name of 22,25,29-triazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,25.026,31]hentriaconta-1,3,5,7,10,12,14,16,19,21,23,26(31),27,29-tetradecaene (CID 158143901) is 22,25,29-triazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,25.026,31]hentriaconta-1,3,5,7,10,12,14,16,19,21,23,26(31),27,29-tetradecaene.

What is the SMILES notation for 22,25,29-triazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,25.026,31]hentriaconta-1,3,5,7,10,12,14,16,19,21,23,26(31),27,29-tetradecaene?

The canonical SMILES for 22,25,29-triazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,25.026,31]hentriaconta-1,3,5,7,10,12,14,16,19,21,23,26(31),27,29-tetradecaene is c1ccc2c(c1)Cc1c-2c2c(c3c4cnccc4n4ccnc4c13)-c1ccccc1C2.

What is the InChIKey of 22,25,29-triazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,25.026,31]hentriaconta-1,3,5,7,10,12,14,16,19,21,23,26(31),27,29-tetradecaene?

The InChIKey is DLMZQIUXEBFZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17N3/c1-3-7-18-16(5-1)14-21-24(18)20-13-17-6-2-4-8-19(17)25(20)26-22-15-29-10-9-23(22)31-12-11-30-28(31)27(21)26/h1-12,15H,13-14H2.

What are the key properties of 22,25,29-triazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,25.026,31]hentriaconta-1,3,5,7,10,12,14,16,19,21,23,26(31),27,29-tetradecaene?

22,25,29-triazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,25.026,31]hentriaconta-1,3,5,7,10,12,14,16,19,21,23,26(31),27,29-tetradecaene has a molecular weight of 395.46 g/mol, XLogP of 6.18, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 22,25,29-triazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,25.026,31]hentriaconta-1,3,5,7,10,12,14,16,19,21,23,26(31),27,29-tetradecaene is sourced from PubChem (CID 158143901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).