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

C83H64Br4Cs2FN10O5+ — CID 157302752

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

dicesium;9-bromo-2,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;2-bromo-6-(1H-pyrrol-2-yl)pyridine;deuteriooxy formate;1,2-dibromobenzene;fluoromethane;methane;9-pyridin-2-ylcarbazol-2-ol;9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene (PubChem CID 157302752) has the molecular formula C83H64Br4Cs2FN10O5+ and a molecular weight of 1886.92 g/mol. Its IUPAC name is dicesium;9-bromo-2,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;2-bromo-6-(1H-pyrrol-2-yl)pyridine;deuteriooxy formate;1,2-dibromobenzene;fluoromethane;methane;9-pyridin-2-ylcarbazol-2-ol;9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene.

Molecular Properties

• Compound Name: dicesium;9-bromo-2,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;2-bromo-6-(1H-pyrrol-2-yl)pyridine;deuteriooxy formate;1,2-dibromobenzene;fluoromethane;methane;9-pyridin-2-ylcarbazol-2-ol;9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene
• PubChem CID: 157302752
• Molecular Formula: C83H64Br4Cs2FN10O5+
• Molecular Weight: 1886.92 g/mol
• Exact Mass: 1881.99
• IUPAC Name: dicesium;9-bromo-2,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;2-bromo-6-(1H-pyrrol-2-yl)pyridine;deuteriooxy formate;1,2-dibromobenzene;fluoromethane;methane;9-pyridin-2-ylcarbazol-2-ol;9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene
• SMILES: Brc1ccc2c3ccccc3n3cccc3c2n1.Brc1cccc(-c2ccc[nH]2)n1.Brc1ccccc1Br.C.C.Oc1ccc2c3ccccc3n(-c3ccccn3)c2c1.[2H]OOC=O.[CH2-]F.[Cs+].[Cs+].c1ccc(-n2c3ccccc3c3ccc(Oc4ccc5c6ccccc6n6cccc6c5n4)cc32)nc1
• InChI: InChI=1S/C32H20N4O.C17H12N2O.C15H9BrN2.C9H7BrN2.C6H4Br2.CH2F.CH2O3.2CH4.2Cs/c1-3-10-26-23(9-1)25-16-17-31(34-32(25)28-12-7-19-35(26)28)37-21-14-15-24-22-8-2-4-11-27(22)36(29(24)20-21)30-13-5-6-18-33-30;20-12-8-9-14-13-5-1-2-6-15(13)19(16(14)11-12)17-7-3-4-10-18-17;16-14-8-7-11-10-4-1-2-5-12(10)18-9-3-6-13(18)15(11)17-14;10-9-5-1-3-8(12-9)7-4-2-6-11-7;7-5-3-1-2-4-6(5)8;1-2;2-1-4-3;;;;/h1-20H;1-11,20H;1-9H;1-6,11H;1-4H;1H2;1,3H;2*1H4;;/q;;;;;-1;;;;2*+1/i/hD
• InChIKey: GJELUXVHKILKAD-DYCDLGHISA-N
• XLogP: 17.92
• TPSA: 174.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1886.92
LogP ≤ 5	17.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of dicesium;9-bromo-2,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;2-bromo-6-(1H-pyrrol-2-yl)pyridine;deuteriooxy formate;1,2-dibromobenzene;fluoromethane;methane;9-pyridin-2-ylcarbazol-2-ol;9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene (CID 157302752) is dicesium;9-bromo-2,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;2-bromo-6-(1H-pyrrol-2-yl)pyridine;deuteriooxy formate;1,2-dibromobenzene;fluoromethane;methane;9-pyridin-2-ylcarbazol-2-ol;9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8-diazatetracyclo[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;9-bromo-2,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;2-bromo-6-(1H-pyrrol-2-yl)pyridine;deuteriooxy formate;1,2-dibromobenzene;fluoromethane;methane;9-pyridin-2-ylcarbazol-2-ol;9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene?

The canonical SMILES for dicesium;9-bromo-2,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;2-bromo-6-(1H-pyrrol-2-yl)pyridine;deuteriooxy formate;1,2-dibromobenzene;fluoromethane;methane;9-pyridin-2-ylcarbazol-2-ol;9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene is Brc1ccc2c3ccccc3n3cccc3c2n1.Brc1cccc(-c2ccc[nH]2)n1.Brc1ccccc1Br.C.C.Oc1ccc2c3ccccc3n(-c3ccccn3)c2c1.[2H]OOC=O.[CH2-]F.[Cs+].[Cs+].c1ccc(-n2c3ccccc3c3ccc(Oc4ccc5c6ccccc6n6cccc6c5n4)cc32)nc1.

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

The InChIKey is GJELUXVHKILKAD-DYCDLGHISA-N. The full InChI is InChI=1S/C32H20N4O.C17H12N2O.C15H9BrN2.C9H7BrN2.C6H4Br2.CH2F.CH2O3.2CH4.2Cs/c1-3-10-26-23(9-1)25-16-17-31(34-32(25)28-12-7-19-35(26)28)37-21-14-15-24-22-8-2-4-11-27(22)36(29(24)20-21)30-13-5-6-18-33-30;20-12-8-9-14-13-5-1-2-6-15(13)19(16(14)11-12)17-7-3-4-10-18-17;16-14-8-7-11-10-4-1-2-5-12(10)18-9-3-6-13(18)15(11)17-14;10-9-5-1-3-8(12-9)7-4-2-6-11-7;7-5-3-1-2-4-6(5)8;1-2;2-1-4-3;;;;/h1-20H;1-11,20H;1-9H;1-6,11H;1-4H;1H2;1,3H;2*1H4;;/q;;;;;-1;;;;2*+1/i/hD.

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

dicesium;9-bromo-2,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;2-bromo-6-(1H-pyrrol-2-yl)pyridine;deuteriooxy formate;1,2-dibromobenzene;fluoromethane;methane;9-pyridin-2-ylcarbazol-2-ol;9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene has a molecular weight of 1886.92 g/mol, XLogP of 17.92, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;9-bromo-2,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;2-bromo-6-(1H-pyrrol-2-yl)pyridine;deuteriooxy formate;1,2-dibromobenzene;fluoromethane;methane;9-pyridin-2-ylcarbazol-2-ol;9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene is sourced from PubChem (CID 157302752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).