3,7,10,15-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),19,21,23,27-tridecaene

C24H14N4 — CID 159847888

About 3,7,10,15-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),19,21,23,27-tridecaene

3,7,10,15-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),19,21,23,27-tridecaene (PubChem CID 159847888) has the molecular formula C24H14N4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 3,7,10,15-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),19,21,23,27-tridecaene.

Molecular Properties

• Compound Name: 3,7,10,15-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),19,21,23,27-tridecaene
• PubChem CID: 159847888
• Molecular Formula: C24H14N4
• Molecular Weight: 358.40 g/mol
• Exact Mass: 358.12
• IUPAC Name: 3,7,10,15-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),19,21,23,27-tridecaene
• SMILES: c1ccc2c(c1)Cc1ccc3c(c1-2)c1ncccc1n1c2cnccc2nc31
• InChI: InChI=1S/C24H14N4/c1-2-5-16-14(4-1)12-15-7-8-17-22(21(15)16)23-19(6-3-10-26-23)28-20-13-25-11-9-18(20)27-24(17)28/h1-11,13H,12H2
• InChIKey: NXHNSYCGVFUKNU-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 43.08 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	358.40
LogP ≤ 5	5.16
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 3,7,10,15-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),19,21,23,27-tridecaene?

The IUPAC name of 3,7,10,15-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),19,21,23,27-tridecaene (CID 159847888) is 3,7,10,15-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),19,21,23,27-tridecaene.

What is the SMILES notation for 3,7,10,15-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),19,21,23,27-tridecaene?

The canonical SMILES for 3,7,10,15-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),19,21,23,27-tridecaene is c1ccc2c(c1)Cc1ccc3c(c1-2)c1ncccc1n1c2cnccc2nc31.

What is the InChIKey of 3,7,10,15-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),19,21,23,27-tridecaene?

The InChIKey is NXHNSYCGVFUKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14N4/c1-2-5-16-14(4-1)12-15-7-8-17-22(21(15)16)23-19(6-3-10-26-23)28-20-13-25-11-9-18(20)27-24(17)28/h1-11,13H,12H2.

What are the key properties of 3,7,10,15-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),19,21,23,27-tridecaene?

3,7,10,15-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),19,21,23,27-tridecaene has a molecular weight of 358.40 g/mol, XLogP of 5.16, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,7,10,15-tetrazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),19,21,23,27-tridecaene is sourced from PubChem (CID 159847888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).