3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene

C25H15N3 — CID 90432144

About 3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene

3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene (PubChem CID 90432144) has the molecular formula C25H15N3 and a molecular weight of 357.42 g/mol. Its IUPAC name is 3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene.

Molecular Properties

• Compound Name: 3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene
• PubChem CID: 90432144
• Molecular Formula: C25H15N3
• Molecular Weight: 357.42 g/mol
• Exact Mass: 357.13
• IUPAC Name: 3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene
• SMILES: c1ccc2c(c1)nc1c3ccc4[nH]c5ccccc5c4c3c3ccccc3n21
• InChI: InChI=1S/C25H15N3/c1-3-9-18-15(7-1)24-20(26-18)14-13-17-23(24)16-8-2-5-11-21(16)28-22-12-6-4-10-19(22)27-25(17)28/h1-14,26H
• InChIKey: KOSKWFZVPSNGGO-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	357.42
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene?

The IUPAC name of 3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene (CID 90432144) is 3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene.

What is the SMILES notation for 3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene?

The canonical SMILES for 3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene is c1ccc2c(c1)nc1c3ccc4[nH]c5ccccc5c4c3c3ccccc3n21.

What is the InChIKey of 3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene?

The InChIKey is KOSKWFZVPSNGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15N3/c1-3-9-18-15(7-1)24-20(26-18)14-13-17-23(24)16-8-2-5-11-21(16)28-22-12-6-4-10-19(22)27-25(17)28/h1-14,26H.

What are the key properties of 3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene?

3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene has a molecular weight of 357.42 g/mol, XLogP of 6.43, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene is sourced from PubChem (CID 90432144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).