5,16-dibromo-1,9,12,20-tetrazatetracyclo[18.2.2.13,7.114,18]hexacosa-3(26),4,6,8,12,14,16,18(25)-octaene-25,26-diol

C22H24Br2N4O2 — CID 136717154

About 5,16-dibromo-1,9,12,20-tetrazatetracyclo[18.2.2.13,7.114,18]hexacosa-3(26),4,6,8,12,14,16,18(25)-octaene-25,26-diol

5,16-dibromo-1,9,12,20-tetrazatetracyclo[18.2.2.13,7.114,18]hexacosa-3(26),4,6,8,12,14,16,18(25)-octaene-25,26-diol (PubChem CID 136717154) has the molecular formula C22H24Br2N4O2 and a molecular weight of 536.27 g/mol. Its IUPAC name is 5,16-dibromo-1,9,12,20-tetrazatetracyclo[18.2.2.13,7.114,18]hexacosa-3(26),4,6,8,12,14,16,18(25)-octaene-25,26-diol.

Molecular Properties

• Compound Name: 5,16-dibromo-1,9,12,20-tetrazatetracyclo[18.2.2.13,7.114,18]hexacosa-3(26),4,6,8,12,14,16,18(25)-octaene-25,26-diol
• PubChem CID: 136717154
• Molecular Formula: C22H24Br2N4O2
• Molecular Weight: 536.27 g/mol
• Exact Mass: 534.03
• IUPAC Name: 5,16-dibromo-1,9,12,20-tetrazatetracyclo[18.2.2.13,7.114,18]hexacosa-3(26),4,6,8,12,14,16,18(25)-octaene-25,26-diol
• SMILES: Oc1c2cc(Br)cc1CN1CCN(CC1)Cc1cc(Br)cc(c1O)/C=N/CC/N=C/2
• InChI: InChI=1S/C22H24Br2N4O2/c23-19-7-15-11-25-1-2-26-12-16-8-20(24)10-18(22(16)30)14-28-5-3-27(4-6-28)13-17(9-19)21(15)29/h7-12,29-30H,1-6,13-14H2/b25-11+,26-12+
• InChIKey: YAVLGHHKPXGBQC-KOZSXFMUSA-N
• XLogP: 3.79
• TPSA: 71.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.27
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,16-dibromo-1,9,12,20-tetrazatetracyclo[18.2.2.13,7.114,18]hexacosa-3(26),4,6,8,12,14,16,18(25)-octaene-25,26-diol?

The IUPAC name of 5,16-dibromo-1,9,12,20-tetrazatetracyclo[18.2.2.13,7.114,18]hexacosa-3(26),4,6,8,12,14,16,18(25)-octaene-25,26-diol (CID 136717154) is 5,16-dibromo-1,9,12,20-tetrazatetracyclo[18.2.2.13,7.114,18]hexacosa-3(26),4,6,8,12,14,16,18(25)-octaene-25,26-diol.

What is the SMILES notation for 5,16-dibromo-1,9,12,20-tetrazatetracyclo[18.2.2.13,7.114,18]hexacosa-3(26),4,6,8,12,14,16,18(25)-octaene-25,26-diol?

The canonical SMILES for 5,16-dibromo-1,9,12,20-tetrazatetracyclo[18.2.2.13,7.114,18]hexacosa-3(26),4,6,8,12,14,16,18(25)-octaene-25,26-diol is Oc1c2cc(Br)cc1CN1CCN(CC1)Cc1cc(Br)cc(c1O)/C=N/CC/N=C/2.

What is the InChIKey of 5,16-dibromo-1,9,12,20-tetrazatetracyclo[18.2.2.13,7.114,18]hexacosa-3(26),4,6,8,12,14,16,18(25)-octaene-25,26-diol?

The InChIKey is YAVLGHHKPXGBQC-KOZSXFMUSA-N. The full InChI is InChI=1S/C22H24Br2N4O2/c23-19-7-15-11-25-1-2-26-12-16-8-20(24)10-18(22(16)30)14-28-5-3-27(4-6-28)13-17(9-19)21(15)29/h7-12,29-30H,1-6,13-14H2/b25-11+,26-12+.

What are the key properties of 5,16-dibromo-1,9,12,20-tetrazatetracyclo[18.2.2.13,7.114,18]hexacosa-3(26),4,6,8,12,14,16,18(25)-octaene-25,26-diol?

5,16-dibromo-1,9,12,20-tetrazatetracyclo[18.2.2.13,7.114,18]hexacosa-3(26),4,6,8,12,14,16,18(25)-octaene-25,26-diol has a molecular weight of 536.27 g/mol, XLogP of 3.79, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,16-dibromo-1,9,12,20-tetrazatetracyclo[18.2.2.13,7.114,18]hexacosa-3(26),4,6,8,12,14,16,18(25)-octaene-25,26-diol is sourced from PubChem (CID 136717154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).