16,34-dibromo-3,13,20,30-tetrazadecacyclo[16.16.2.14,8.121,25.02,13.015,35.019,30.032,36.012,38.029,37]octatriaconta-1(34),2,4,6,8(38),9,11,15,17,19,21,23,25(37),26,28,32,35-heptadecaene-14,31-dione

C34H14Br2N4O2 — CID 59861082

About 16,34-dibromo-3,13,20,30-tetrazadecacyclo[16.16.2.14,8.121,25.02,13.015,35.019,30.032,36.012,38.029,37]octatriaconta-1(34),2,4,6,8(38),9,11,15,17,19,21,23,25(37),26,28,32,35-heptadecaene-14,31-dione

16,34-dibromo-3,13,20,30-tetrazadecacyclo[16.16.2.14,8.121,25.02,13.015,35.019,30.032,36.012,38.029,37]octatriaconta-1(34),2,4,6,8(38),9,11,15,17,19,21,23,25(37),26,28,32,35-heptadecaene-14,31-dione (PubChem CID 59861082) has the molecular formula C34H14Br2N4O2 and a molecular weight of 670.32 g/mol. Its IUPAC name is 16,34-dibromo-3,13,20,30-tetrazadecacyclo[16.16.2.14,8.121,25.02,13.015,35.019,30.032,36.012,38.029,37]octatriaconta-1(34),2,4,6,8(38),9,11,15,17,19,21,23,25(37),26,28,32,35-heptadecaene-14,31-dione.

Molecular Properties

• Compound Name: 16,34-dibromo-3,13,20,30-tetrazadecacyclo[16.16.2.14,8.121,25.02,13.015,35.019,30.032,36.012,38.029,37]octatriaconta-1(34),2,4,6,8(38),9,11,15,17,19,21,23,25(37),26,28,32,35-heptadecaene-14,31-dione
• PubChem CID: 59861082
• Molecular Formula: C34H14Br2N4O2
• Molecular Weight: 670.32 g/mol
• Exact Mass: 667.95
• IUPAC Name: 16,34-dibromo-3,13,20,30-tetrazadecacyclo[16.16.2.14,8.121,25.02,13.015,35.019,30.032,36.012,38.029,37]octatriaconta-1(34),2,4,6,8(38),9,11,15,17,19,21,23,25(37),26,28,32,35-heptadecaene-14,31-dione
• SMILES: O=c1c2cc(Br)c3c4c(c(Br)cc(c24)c2nc4cccc5cccc(c54)n12)c(=O)n1c2cccc4cccc(nc31)c42
• InChI: InChI=1S/C34H14Br2N4O2/c35-19-14-18-27-17(31-37-21-9-1-5-15-7-3-11-23(25(15)21)39(31)33(18)41)13-20(36)29-30(27)28(19)32-38-22-10-2-6-16-8-4-12-24(26(16)22)40(32)34(29)42/h1-14H
• InChIKey: LWQWKWPVNQPADB-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 68.74 Ų
• H-Bond Acceptors: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.32
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16,34-dibromo-3,13,20,30-tetrazadecacyclo[16.16.2.14,8.121,25.02,13.015,35.019,30.032,36.012,38.029,37]octatriaconta-1(34),2,4,6,8(38),9,11,15,17,19,21,23,25(37),26,28,32,35-heptadecaene-14,31-dione?

The IUPAC name of 16,34-dibromo-3,13,20,30-tetrazadecacyclo[16.16.2.14,8.121,25.02,13.015,35.019,30.032,36.012,38.029,37]octatriaconta-1(34),2,4,6,8(38),9,11,15,17,19,21,23,25(37),26,28,32,35-heptadecaene-14,31-dione (CID 59861082) is 16,34-dibromo-3,13,20,30-tetrazadecacyclo[16.16.2.14,8.121,25.02,13.015,35.019,30.032,36.012,38.029,37]octatriaconta-1(34),2,4,6,8(38),9,11,15,17,19,21,23,25(37),26,28,32,35-heptadecaene-14,31-dione.

What is the SMILES notation for 16,34-dibromo-3,13,20,30-tetrazadecacyclo[16.16.2.14,8.121,25.02,13.015,35.019,30.032,36.012,38.029,37]octatriaconta-1(34),2,4,6,8(38),9,11,15,17,19,21,23,25(37),26,28,32,35-heptadecaene-14,31-dione?

The canonical SMILES for 16,34-dibromo-3,13,20,30-tetrazadecacyclo[16.16.2.14,8.121,25.02,13.015,35.019,30.032,36.012,38.029,37]octatriaconta-1(34),2,4,6,8(38),9,11,15,17,19,21,23,25(37),26,28,32,35-heptadecaene-14,31-dione is O=c1c2cc(Br)c3c4c(c(Br)cc(c24)c2nc4cccc5cccc(c54)n12)c(=O)n1c2cccc4cccc(nc31)c42.

What is the InChIKey of 16,34-dibromo-3,13,20,30-tetrazadecacyclo[16.16.2.14,8.121,25.02,13.015,35.019,30.032,36.012,38.029,37]octatriaconta-1(34),2,4,6,8(38),9,11,15,17,19,21,23,25(37),26,28,32,35-heptadecaene-14,31-dione?

The InChIKey is LWQWKWPVNQPADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H14Br2N4O2/c35-19-14-18-27-17(31-37-21-9-1-5-15-7-3-11-23(25(15)21)39(31)33(18)41)13-20(36)29-30(27)28(19)32-38-22-10-2-6-16-8-4-12-24(26(16)22)40(32)34(29)42/h1-14H.

What are the key properties of 16,34-dibromo-3,13,20,30-tetrazadecacyclo[16.16.2.14,8.121,25.02,13.015,35.019,30.032,36.012,38.029,37]octatriaconta-1(34),2,4,6,8(38),9,11,15,17,19,21,23,25(37),26,28,32,35-heptadecaene-14,31-dione?

16,34-dibromo-3,13,20,30-tetrazadecacyclo[16.16.2.14,8.121,25.02,13.015,35.019,30.032,36.012,38.029,37]octatriaconta-1(34),2,4,6,8(38),9,11,15,17,19,21,23,25(37),26,28,32,35-heptadecaene-14,31-dione has a molecular weight of 670.32 g/mol, XLogP of 8.18, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 16,34-dibromo-3,13,20,30-tetrazadecacyclo[16.16.2.14,8.121,25.02,13.015,35.019,30.032,36.012,38.029,37]octatriaconta-1(34),2,4,6,8(38),9,11,15,17,19,21,23,25(37),26,28,32,35-heptadecaene-14,31-dione is sourced from PubChem (CID 59861082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).