13,27-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,18,20,22,24,26,29-tridecaene-11,16-dione;13,28-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,18,20,22,24,26,29-tridecaene-11,16-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

C78H30Br6N12O6 — CID 157224804

About 13,27-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,18,20,22,24,26,29-tridecaene-11,16-dione;13,28-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,18,20,22,24,26,29-tridecaene-11,16-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

13,27-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,18,20,22,24,26,29-tridecaene-11,16-dione;13,28-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,18,20,22,24,26,29-tridecaene-11,16-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 157224804) has the molecular formula C78H30Br6N12O6 and a molecular weight of 1710.60 g/mol. Its IUPAC name is 13,27-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,18,20,22,24,26,29-tridecaene-11,16-dione;13,28-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,18,20,22,24,26,29-tridecaene-11,16-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: 13,27-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,18,20,22,24,26,29-tridecaene-11,16-dione;13,28-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,18,20,22,24,26,29-tridecaene-11,16-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: 157224804
• Molecular Formula: C78H30Br6N12O6
• Molecular Weight: 1710.60 g/mol
• Exact Mass: 1703.75
• IUPAC Name: 13,27-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,18,20,22,24,26,29-tridecaene-11,16-dione;13,28-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,18,20,22,24,26,29-tridecaene-11,16-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=c1c2c(Br)cc3c(=O)n4c5ccccc5nc4c4c(Br)cc(c2c34)c2nc3ccccc3n12.O=c1c2cc(Br)c3c(=O)n4c5ccccc5nc4c4c(Br)cc(c2c34)c2nc3ccccc3n12.O=c1c2cc(Br)c3c4c(cc(Br)c(c24)c2nc4ccccc4n12)c(=O)n1c2ccccc2nc31
• InChI: InChI=1S/3C26H10Br2N4O2/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;27-13-9-11-19-20-12(25(33)32-18-8-4-2-6-16(18)30-24(32)21(13)20)10-14(28)22(19)26(34)31-17-7-3-1-5-15(17)29-23(11)31;27-13-9-11-19-12(25(33)31-17-7-3-1-5-15(17)29-23(11)31)10-14(28)21-22(19)20(13)24-30-16-6-2-4-8-18(16)32(24)26(21)34/h3*1-10H
• InChIKey: ATKMQRWRMWCPRF-UHFFFAOYSA-N
• XLogP: 17.61
• TPSA: 206.22 Ų
• H-Bond Acceptors: 18
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1710.60
LogP ≤ 5	17.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13,27-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,18,20,22,24,26,29-tridecaene-11,16-dione;13,28-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,18,20,22,24,26,29-tridecaene-11,16-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 13,27-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,18,20,22,24,26,29-tridecaene-11,16-dione;13,28-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,18,20,22,24,26,29-tridecaene-11,16-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 157224804) is 13,27-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,18,20,22,24,26,29-tridecaene-11,16-dione;13,28-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,18,20,22,24,26,29-tridecaene-11,16-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 13,27-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,18,20,22,24,26,29-tridecaene-11,16-dione;13,28-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,18,20,22,24,26,29-tridecaene-11,16-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 13,27-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,18,20,22,24,26,29-tridecaene-11,16-dione;13,28-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,18,20,22,24,26,29-tridecaene-11,16-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=c1c2c(Br)cc3c(=O)n4c5ccccc5nc4c4c(Br)cc(c2c34)c2nc3ccccc3n12.O=c1c2cc(Br)c3c(=O)n4c5ccccc5nc4c4c(Br)cc(c2c34)c2nc3ccccc3n12.O=c1c2cc(Br)c3c4c(cc(Br)c(c24)c2nc4ccccc4n12)c(=O)n1c2ccccc2nc31.

What is the InChIKey of 13,27-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,18,20,22,24,26,29-tridecaene-11,16-dione;13,28-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,18,20,22,24,26,29-tridecaene-11,16-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 ATKMQRWRMWCPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C26H10Br2N4O2/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;27-13-9-11-19-20-12(25(33)32-18-8-4-2-6-16(18)30-24(32)21(13)20)10-14(28)22(19)26(34)31-17-7-3-1-5-15(17)29-23(11)31;27-13-9-11-19-12(25(33)31-17-7-3-1-5-15(17)29-23(11)31)10-14(28)21-22(19)20(13)24-30-16-6-2-4-8-18(16)32(24)26(21)34/h3*1-10H.

What are the key properties of 13,27-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,18,20,22,24,26,29-tridecaene-11,16-dione;13,28-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,18,20,22,24,26,29-tridecaene-11,16-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?

13,27-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,18,20,22,24,26,29-tridecaene-11,16-dione;13,28-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,18,20,22,24,26,29-tridecaene-11,16-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 1710.60 g/mol, XLogP of 17.61, 0 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 13,27-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,18,20,22,24,26,29-tridecaene-11,16-dione;13,28-dibromo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(28),2,4,6,8,12,14,18,20,22,24,26,29-tridecaene-11,16-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 157224804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).