1,15,20,25-tetrazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17(22),18,20,23(28),24,26-tridecaene

C24H14N4 — CID 160541604

About 1,15,20,25-tetrazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17(22),18,20,23(28),24,26-tridecaene

1,15,20,25-tetrazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17(22),18,20,23(28),24,26-tridecaene (PubChem CID 160541604) has the molecular formula C24H14N4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 1,15,20,25-tetrazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17(22),18,20,23(28),24,26-tridecaene.

Molecular Properties

• Compound Name: 1,15,20,25-tetrazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17(22),18,20,23(28),24,26-tridecaene
• PubChem CID: 160541604
• Molecular Formula: C24H14N4
• Molecular Weight: 358.40 g/mol
• Exact Mass: 358.12
• IUPAC Name: 1,15,20,25-tetrazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17(22),18,20,23(28),24,26-tridecaene
• SMILES: c1ccc2c(c1)Cc1ccc3nc4c5ccncc5c5cnccc5n4c3c1-2
• InChI: InChI=1S/C24H14N4/c1-2-4-16-14(3-1)11-15-5-6-20-23(22(15)16)28-21-8-10-26-13-19(21)18-12-25-9-7-17(18)24(28)27-20/h1-10,12-13H,11H2
• InChIKey: ZBAXOESELISUIS-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 1,15,20,25-tetrazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17(22),18,20,23(28),24,26-tridecaene?

The IUPAC name of 1,15,20,25-tetrazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17(22),18,20,23(28),24,26-tridecaene (CID 160541604) is 1,15,20,25-tetrazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17(22),18,20,23(28),24,26-tridecaene.

What is the SMILES notation for 1,15,20,25-tetrazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17(22),18,20,23(28),24,26-tridecaene?

The canonical SMILES for 1,15,20,25-tetrazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17(22),18,20,23(28),24,26-tridecaene is c1ccc2c(c1)Cc1ccc3nc4c5ccncc5c5cnccc5n4c3c1-2.

What is the InChIKey of 1,15,20,25-tetrazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17(22),18,20,23(28),24,26-tridecaene?

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

What are the key properties of 1,15,20,25-tetrazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17(22),18,20,23(28),24,26-tridecaene?

1,15,20,25-tetrazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17(22),18,20,23(28),24,26-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 1,15,20,25-tetrazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17(22),18,20,23(28),24,26-tridecaene is sourced from PubChem (CID 160541604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).