dicesium;2-bromo-6-(5-methyl-1H-pyrazol-3-yl)pyridine;9-bromo-4-methyl-2,3,8,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;deuteriooxy formate;3,4-dibromopyridine;fluoromethane;methane;4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;9-pyridin-2-ylcarbazol-2-ol

C80H64Br4Cs2FN16O5+ — CID 158853929

About dicesium;2-bromo-6-(5-methyl-1H-pyrazol-3-yl)pyridine;9-bromo-4-methyl-2,3,8,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;deuteriooxy formate;3,4-dibromopyridine;fluoromethane;methane;4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;9-pyridin-2-ylcarbazol-2-ol

dicesium;2-bromo-6-(5-methyl-1H-pyrazol-3-yl)pyridine;9-bromo-4-methyl-2,3,8,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;deuteriooxy formate;3,4-dibromopyridine;fluoromethane;methane;4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;9-pyridin-2-ylcarbazol-2-ol (PubChem CID 158853929) has the molecular formula C80H64Br4Cs2FN16O5+ and a molecular weight of 1934.93 g/mol. Its IUPAC name is dicesium;2-bromo-6-(5-methyl-1H-pyrazol-3-yl)pyridine;9-bromo-4-methyl-2,3,8,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;deuteriooxy formate;3,4-dibromopyridine;fluoromethane;methane;4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;9-pyridin-2-ylcarbazol-2-ol.

Molecular Properties

• Compound Name: dicesium;2-bromo-6-(5-methyl-1H-pyrazol-3-yl)pyridine;9-bromo-4-methyl-2,3,8,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;deuteriooxy formate;3,4-dibromopyridine;fluoromethane;methane;4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;9-pyridin-2-ylcarbazol-2-ol
• PubChem CID: 158853929
• Molecular Formula: C80H64Br4Cs2FN16O5+
• Molecular Weight: 1934.93 g/mol
• Exact Mass: 1930.01
• IUPAC Name: dicesium;2-bromo-6-(5-methyl-1H-pyrazol-3-yl)pyridine;9-bromo-4-methyl-2,3,8,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;deuteriooxy formate;3,4-dibromopyridine;fluoromethane;methane;4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;9-pyridin-2-ylcarbazol-2-ol
• SMILES: Brc1ccncc1Br.C.C.Cc1cc(-c2cccc(Br)n2)n[nH]1.Cc1cc2c3nc(Br)ccc3c3ccncc3n2n1.Cc1cc2c3nc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)ccc3c3ccncc3n2n1.Oc1ccc2c3ccccc3n(-c3ccccn3)c2c1.[2H]OOC=O.[CH2-]F.[Cs+].[Cs+]
• InChI: InChI=1S/C31H20N6O.C17H12N2O.C14H9BrN4.C9H8BrN3.C5H3Br2N.CH2F.CH2O3.2CH4.2Cs/c1-19-16-27-31-24(23-13-15-32-18-28(23)37(27)35-19)11-12-30(34-31)38-20-9-10-22-21-6-2-3-7-25(21)36(26(22)17-20)29-8-4-5-14-33-29;20-12-8-9-14-13-5-1-2-6-15(13)19(16(14)11-12)17-7-3-4-10-18-17;1-8-6-11-14-10(2-3-13(15)17-14)9-4-5-16-7-12(9)19(11)18-8;1-6-5-8(13-12-6)7-3-2-4-9(10)11-7;6-4-1-2-8-3-5(4)7;1-2;2-1-4-3;;;;/h2-18H,1H3;1-11,20H;2-7H,1H3;2-5H,1H3,(H,12,13);1-3H;1H2;1,3H;2*1H4;;/q;;;;;-1;;;;2*+1/i/hD
• InChIKey: IRAKDPIJJMBSJN-DYCDLGHISA-N
• XLogP: 15.22
• TPSA: 252.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 7
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1934.93
LogP ≤ 5	15.22
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-(5-methyl-1H-pyrazol-3-yl)pyridine;9-bromo-4-methyl-2,3,8,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;deuteriooxy formate;3,4-dibromopyridine;fluoromethane;methane;4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;9-pyridin-2-ylcarbazol-2-ol?

The IUPAC name of dicesium;2-bromo-6-(5-methyl-1H-pyrazol-3-yl)pyridine;9-bromo-4-methyl-2,3,8,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;deuteriooxy formate;3,4-dibromopyridine;fluoromethane;methane;4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;9-pyridin-2-ylcarbazol-2-ol (CID 158853929) is dicesium;2-bromo-6-(5-methyl-1H-pyrazol-3-yl)pyridine;9-bromo-4-methyl-2,3,8,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;deuteriooxy formate;3,4-dibromopyridine;fluoromethane;methane;4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;9-pyridin-2-ylcarbazol-2-ol.

What is the SMILES notation for dicesium;2-bromo-6-(5-methyl-1H-pyrazol-3-yl)pyridine;9-bromo-4-methyl-2,3,8,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;deuteriooxy formate;3,4-dibromopyridine;fluoromethane;methane;4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;9-pyridin-2-ylcarbazol-2-ol?

The canonical SMILES for dicesium;2-bromo-6-(5-methyl-1H-pyrazol-3-yl)pyridine;9-bromo-4-methyl-2,3,8,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;deuteriooxy formate;3,4-dibromopyridine;fluoromethane;methane;4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;9-pyridin-2-ylcarbazol-2-ol is Brc1ccncc1Br.C.C.Cc1cc(-c2cccc(Br)n2)n[nH]1.Cc1cc2c3nc(Br)ccc3c3ccncc3n2n1.Cc1cc2c3nc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)ccc3c3ccncc3n2n1.Oc1ccc2c3ccccc3n(-c3ccccn3)c2c1.[2H]OOC=O.[CH2-]F.[Cs+].[Cs+].

What is the InChIKey of dicesium;2-bromo-6-(5-methyl-1H-pyrazol-3-yl)pyridine;9-bromo-4-methyl-2,3,8,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;deuteriooxy formate;3,4-dibromopyridine;fluoromethane;methane;4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;9-pyridin-2-ylcarbazol-2-ol?

The InChIKey is IRAKDPIJJMBSJN-DYCDLGHISA-N. The full InChI is InChI=1S/C31H20N6O.C17H12N2O.C14H9BrN4.C9H8BrN3.C5H3Br2N.CH2F.CH2O3.2CH4.2Cs/c1-19-16-27-31-24(23-13-15-32-18-28(23)37(27)35-19)11-12-30(34-31)38-20-9-10-22-21-6-2-3-7-25(21)36(26(22)17-20)29-8-4-5-14-33-29;20-12-8-9-14-13-5-1-2-6-15(13)19(16(14)11-12)17-7-3-4-10-18-17;1-8-6-11-14-10(2-3-13(15)17-14)9-4-5-16-7-12(9)19(11)18-8;1-6-5-8(13-12-6)7-3-2-4-9(10)11-7;6-4-1-2-8-3-5(4)7;1-2;2-1-4-3;;;;/h2-18H,1H3;1-11,20H;2-7H,1H3;2-5H,1H3,(H,12,13);1-3H;1H2;1,3H;2*1H4;;/q;;;;;-1;;;;2*+1/i/hD.

What are the key properties of dicesium;2-bromo-6-(5-methyl-1H-pyrazol-3-yl)pyridine;9-bromo-4-methyl-2,3,8,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;deuteriooxy formate;3,4-dibromopyridine;fluoromethane;methane;4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;9-pyridin-2-ylcarbazol-2-ol?

dicesium;2-bromo-6-(5-methyl-1H-pyrazol-3-yl)pyridine;9-bromo-4-methyl-2,3,8,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;deuteriooxy formate;3,4-dibromopyridine;fluoromethane;methane;4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;9-pyridin-2-ylcarbazol-2-ol has a molecular weight of 1934.93 g/mol, XLogP of 15.22, 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-(5-methyl-1H-pyrazol-3-yl)pyridine;9-bromo-4-methyl-2,3,8,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;deuteriooxy formate;3,4-dibromopyridine;fluoromethane;methane;4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;9-pyridin-2-ylcarbazol-2-ol is sourced from PubChem (CID 158853929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).