dicesium;2-bromo-6-(1H-pyrrol-2-yl)pyridine;9-bromo-2,8,14,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;deuteriooxy formate;2,3-dibromopyrazine;fluoromethane;methane;9-pyridin-2-ylcarbazol-2-ol;9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8,14,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene

C77H58Br4Cs2FN16O5+ — CID 159806822

About dicesium;2-bromo-6-(1H-pyrrol-2-yl)pyridine;9-bromo-2,8,14,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;deuteriooxy formate;2,3-dibromopyrazine;fluoromethane;methane;9-pyridin-2-ylcarbazol-2-ol;9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8,14,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene

dicesium;2-bromo-6-(1H-pyrrol-2-yl)pyridine;9-bromo-2,8,14,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;deuteriooxy formate;2,3-dibromopyrazine;fluoromethane;methane;9-pyridin-2-ylcarbazol-2-ol;9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8,14,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene (PubChem CID 159806822) has the molecular formula C77H58Br4Cs2FN16O5+ and a molecular weight of 1892.85 g/mol. Its IUPAC name is dicesium;2-bromo-6-(1H-pyrrol-2-yl)pyridine;9-bromo-2,8,14,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;deuteriooxy formate;2,3-dibromopyrazine;fluoromethane;methane;9-pyridin-2-ylcarbazol-2-ol;9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8,14,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene.

Molecular Properties

• Compound Name: dicesium;2-bromo-6-(1H-pyrrol-2-yl)pyridine;9-bromo-2,8,14,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;deuteriooxy formate;2,3-dibromopyrazine;fluoromethane;methane;9-pyridin-2-ylcarbazol-2-ol;9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8,14,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene
• PubChem CID: 159806822
• Molecular Formula: C77H58Br4Cs2FN16O5+
• Molecular Weight: 1892.85 g/mol
• Exact Mass: 1887.97
• IUPAC Name: dicesium;2-bromo-6-(1H-pyrrol-2-yl)pyridine;9-bromo-2,8,14,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;deuteriooxy formate;2,3-dibromopyrazine;fluoromethane;methane;9-pyridin-2-ylcarbazol-2-ol;9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8,14,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene
• SMILES: Brc1ccc2c(n1)c1cccn1c1nccnc21.Brc1cccc(-c2ccc[nH]2)n1.Brc1nccnc1Br.C.C.Oc1ccc2c3ccccc3n(-c3ccccn3)c2c1.[2H]OOC=O.[CH2-]F.[Cs+].[Cs+].c1ccc(-n2c3ccccc3c3ccc(Oc4ccc5c(n4)c4cccn4c4nccnc54)cc32)nc1
• InChI: InChI=1S/C30H18N6O.C17H12N2O.C13H7BrN4.C9H7BrN2.C4H2Br2N2.CH2F.CH2O3.2CH4.2Cs/c1-2-7-23-20(6-1)21-11-10-19(18-25(21)36(23)26-9-3-4-14-31-26)37-27-13-12-22-28(34-27)24-8-5-17-35(24)30-29(22)32-15-16-33-30;20-12-8-9-14-13-5-1-2-6-15(13)19(16(14)11-12)17-7-3-4-10-18-17;14-10-4-3-8-11(17-10)9-2-1-7-18(9)13-12(8)15-5-6-16-13;10-9-5-1-3-8(12-9)7-4-2-6-11-7;5-3-4(6)8-2-1-7-3;1-2;2-1-4-3;;;;/h1-18H;1-11,20H;1-7H;1-6,11H;1-2H;1H2;1,3H;2*1H4;;/q;;;;;-1;;;;2*+1/i/hD
• InChIKey: CRVGNSSDWHDPPZ-DYCDLGHISA-N
• XLogP: 14.29
• TPSA: 252.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 7
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1892.85
LogP ≤ 5	14.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicesium;2-bromo-6-(1H-pyrrol-2-yl)pyridine;9-bromo-2,8,14,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;deuteriooxy formate;2,3-dibromopyrazine;fluoromethane;methane;9-pyridin-2-ylcarbazol-2-ol;9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8,14,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene?

The IUPAC name of dicesium;2-bromo-6-(1H-pyrrol-2-yl)pyridine;9-bromo-2,8,14,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;deuteriooxy formate;2,3-dibromopyrazine;fluoromethane;methane;9-pyridin-2-ylcarbazol-2-ol;9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8,14,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene (CID 159806822) is dicesium;2-bromo-6-(1H-pyrrol-2-yl)pyridine;9-bromo-2,8,14,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;deuteriooxy formate;2,3-dibromopyrazine;fluoromethane;methane;9-pyridin-2-ylcarbazol-2-ol;9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8,14,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene.

What is the SMILES notation for dicesium;2-bromo-6-(1H-pyrrol-2-yl)pyridine;9-bromo-2,8,14,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;deuteriooxy formate;2,3-dibromopyrazine;fluoromethane;methane;9-pyridin-2-ylcarbazol-2-ol;9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8,14,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene?

The canonical SMILES for dicesium;2-bromo-6-(1H-pyrrol-2-yl)pyridine;9-bromo-2,8,14,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;deuteriooxy formate;2,3-dibromopyrazine;fluoromethane;methane;9-pyridin-2-ylcarbazol-2-ol;9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8,14,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene is Brc1ccc2c(n1)c1cccn1c1nccnc21.Brc1cccc(-c2ccc[nH]2)n1.Brc1nccnc1Br.C.C.Oc1ccc2c3ccccc3n(-c3ccccn3)c2c1.[2H]OOC=O.[CH2-]F.[Cs+].[Cs+].c1ccc(-n2c3ccccc3c3ccc(Oc4ccc5c(n4)c4cccn4c4nccnc54)cc32)nc1.

What is the InChIKey of dicesium;2-bromo-6-(1H-pyrrol-2-yl)pyridine;9-bromo-2,8,14,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;deuteriooxy formate;2,3-dibromopyrazine;fluoromethane;methane;9-pyridin-2-ylcarbazol-2-ol;9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8,14,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene?

The InChIKey is CRVGNSSDWHDPPZ-DYCDLGHISA-N. The full InChI is InChI=1S/C30H18N6O.C17H12N2O.C13H7BrN4.C9H7BrN2.C4H2Br2N2.CH2F.CH2O3.2CH4.2Cs/c1-2-7-23-20(6-1)21-11-10-19(18-25(21)36(23)26-9-3-4-14-31-26)37-27-13-12-22-28(34-27)24-8-5-17-35(24)30-29(22)32-15-16-33-30;20-12-8-9-14-13-5-1-2-6-15(13)19(16(14)11-12)17-7-3-4-10-18-17;14-10-4-3-8-11(17-10)9-2-1-7-18(9)13-12(8)15-5-6-16-13;10-9-5-1-3-8(12-9)7-4-2-6-11-7;5-3-4(6)8-2-1-7-3;1-2;2-1-4-3;;;;/h1-18H;1-11,20H;1-7H;1-6,11H;1-2H;1H2;1,3H;2*1H4;;/q;;;;;-1;;;;2*+1/i/hD.

What are the key properties of dicesium;2-bromo-6-(1H-pyrrol-2-yl)pyridine;9-bromo-2,8,14,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;deuteriooxy formate;2,3-dibromopyrazine;fluoromethane;methane;9-pyridin-2-ylcarbazol-2-ol;9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8,14,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene?

dicesium;2-bromo-6-(1H-pyrrol-2-yl)pyridine;9-bromo-2,8,14,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;deuteriooxy formate;2,3-dibromopyrazine;fluoromethane;methane;9-pyridin-2-ylcarbazol-2-ol;9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8,14,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene has a molecular weight of 1892.85 g/mol, XLogP of 14.29, 7 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;2-bromo-6-(1H-pyrrol-2-yl)pyridine;9-bromo-2,8,14,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;deuteriooxy formate;2,3-dibromopyrazine;fluoromethane;methane;9-pyridin-2-ylcarbazol-2-ol;9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8,14,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene is sourced from PubChem (CID 159806822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).