13,28-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,16,18,20,22,26,29-tridecaene-11,25-dione;14,28-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,16,18,20,22,26,29-tridecaene-11,25-dione

C52H20Br4N8O4 — CID 143494208

About 13,28-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,16,18,20,22,26,29-tridecaene-11,25-dione;14,28-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,16,18,20,22,26,29-tridecaene-11,25-dione

13,28-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,16,18,20,22,26,29-tridecaene-11,25-dione;14,28-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,16,18,20,22,26,29-tridecaene-11,25-dione (PubChem CID 143494208) has the molecular formula C52H20Br4N8O4 and a molecular weight of 1140.40 g/mol. Its IUPAC name is 13,28-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,16,18,20,22,26,29-tridecaene-11,25-dione;14,28-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,16,18,20,22,26,29-tridecaene-11,25-dione.

Molecular Properties

• Compound Name: 13,28-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,16,18,20,22,26,29-tridecaene-11,25-dione;14,28-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,16,18,20,22,26,29-tridecaene-11,25-dione
• PubChem CID: 143494208
• Molecular Formula: C52H20Br4N8O4
• Molecular Weight: 1140.40 g/mol
• Exact Mass: 1135.83
• IUPAC Name: 13,28-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,16,18,20,22,26,29-tridecaene-11,25-dione;14,28-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,16,18,20,22,26,29-tridecaene-11,25-dione
• SMILES: O=c1c2cc(Br)c3c4c(c(Br)cc(c24)c2nc4ccccc4n12)c(=O)n1c2ccccc2nc31.O=c1c2cc(Br)c3c4c(cc(Br)c(c24)c2nc4ccccc4n12)c(=O)n1c2ccccc2nc31
• InChI: InChI=1S/2C26H10Br2N4O2/c27-13-10-12-20-19-11(25(33)31-17-7-3-1-5-15(17)29-23(31)21(13)19)9-14(28)22(20)24-30-16-6-2-4-8-18(16)32(24)26(12)34;27-13-10-12-19-11(23-29-15-5-1-3-7-17(15)31(23)25(12)33)9-14(28)21-22(19)20(13)24-30-16-6-2-4-8-18(16)32(24)26(21)34/h2*1-10H
• InChIKey: PBHWHIRIOAXLHK-UHFFFAOYSA-N
• XLogP: 11.74
• TPSA: 137.48 Ų
• H-Bond Acceptors: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1140.40
LogP ≤ 5	11.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13,28-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,16,18,20,22,26,29-tridecaene-11,25-dione;14,28-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,16,18,20,22,26,29-tridecaene-11,25-dione?

The IUPAC name of 13,28-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,16,18,20,22,26,29-tridecaene-11,25-dione;14,28-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,16,18,20,22,26,29-tridecaene-11,25-dione (CID 143494208) is 13,28-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,16,18,20,22,26,29-tridecaene-11,25-dione;14,28-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,16,18,20,22,26,29-tridecaene-11,25-dione.

What is the SMILES notation for 13,28-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,16,18,20,22,26,29-tridecaene-11,25-dione;14,28-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,16,18,20,22,26,29-tridecaene-11,25-dione?

The canonical SMILES for 13,28-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,16,18,20,22,26,29-tridecaene-11,25-dione;14,28-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,16,18,20,22,26,29-tridecaene-11,25-dione is O=c1c2cc(Br)c3c4c(c(Br)cc(c24)c2nc4ccccc4n12)c(=O)n1c2ccccc2nc31.O=c1c2cc(Br)c3c4c(cc(Br)c(c24)c2nc4ccccc4n12)c(=O)n1c2ccccc2nc31.

What is the InChIKey of 13,28-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,16,18,20,22,26,29-tridecaene-11,25-dione;14,28-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,16,18,20,22,26,29-tridecaene-11,25-dione?

The InChIKey is PBHWHIRIOAXLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H10Br2N4O2/c27-13-10-12-20-19-11(25(33)31-17-7-3-1-5-15(17)29-23(31)21(13)19)9-14(28)22(20)24-30-16-6-2-4-8-18(16)32(24)26(12)34;27-13-10-12-19-11(23-29-15-5-1-3-7-17(15)31(23)25(12)33)9-14(28)21-22(19)20(13)24-30-16-6-2-4-8-18(16)32(24)26(21)34/h2*1-10H.

What are the key properties of 13,28-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,16,18,20,22,26,29-tridecaene-11,25-dione;14,28-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,16,18,20,22,26,29-tridecaene-11,25-dione?

13,28-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,16,18,20,22,26,29-tridecaene-11,25-dione;14,28-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,16,18,20,22,26,29-tridecaene-11,25-dione has a molecular weight of 1140.40 g/mol, XLogP of 11.74, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 13,28-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,16,18,20,22,26,29-tridecaene-11,25-dione;14,28-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,16,18,20,22,26,29-tridecaene-11,25-dione is sourced from PubChem (CID 143494208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).