dicesium;acetic acid;2-bromo-9-pyridin-2-ylcarbazole;deuteriooxy formate;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-ol;1,2-dibromobenzene;fluoromethane;4-methoxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;2-(3-methylphenyl)-1H-benzimidazole;4-(9-pyridin-2-ylcarbazol-2-yl)oxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;hydrobromide

C116H84Br4Cs2FN12O8+ — CID 161035045

About dicesium;acetic acid;2-bromo-9-pyridin-2-ylcarbazole;deuteriooxy formate;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-ol;1,2-dibromobenzene;fluoromethane;4-methoxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;2-(3-methylphenyl)-1H-benzimidazole;4-(9-pyridin-2-ylcarbazol-2-yl)oxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;hydrobromide

dicesium;acetic acid;2-bromo-9-pyridin-2-ylcarbazole;deuteriooxy formate;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-ol;1,2-dibromobenzene;fluoromethane;4-methoxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;2-(3-methylphenyl)-1H-benzimidazole;4-(9-pyridin-2-ylcarbazol-2-yl)oxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;hydrobromide (PubChem CID 161035045) has the molecular formula C116H84Br4Cs2FN12O8+ and a molecular weight of 2379.45 g/mol. Its IUPAC name is dicesium;acetic acid;2-bromo-9-pyridin-2-ylcarbazole;deuteriooxy formate;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-ol;1,2-dibromobenzene;fluoromethane;4-methoxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;2-(3-methylphenyl)-1H-benzimidazole;4-(9-pyridin-2-ylcarbazol-2-yl)oxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;hydrobromide.

Molecular Properties

• Compound Name: dicesium;acetic acid;2-bromo-9-pyridin-2-ylcarbazole;deuteriooxy formate;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-ol;1,2-dibromobenzene;fluoromethane;4-methoxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;2-(3-methylphenyl)-1H-benzimidazole;4-(9-pyridin-2-ylcarbazol-2-yl)oxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;hydrobromide
• PubChem CID: 161035045
• Molecular Formula: C116H84Br4Cs2FN12O8+
• Molecular Weight: 2379.45 g/mol
• Exact Mass: 2374.14
• IUPAC Name: dicesium;acetic acid;2-bromo-9-pyridin-2-ylcarbazole;deuteriooxy formate;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-ol;1,2-dibromobenzene;fluoromethane;4-methoxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;2-(3-methylphenyl)-1H-benzimidazole;4-(9-pyridin-2-ylcarbazol-2-yl)oxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;hydrobromide
• SMILES: Br.Brc1ccc2c3ccccc3n(-c3ccccn3)c2c1.Brc1ccccc1Br.CC(=O)O.COc1ccc2c3ccccc3n3c4ccccc4nc3c2c1.Cc1cccc(-c2nc3ccccc3[nH]2)c1.Oc1ccc2c3ccccc3n3c4ccccc4nc3c2c1.[2H]OOC=O.[CH2-]F.[Cs+].[Cs+].c1ccc(-n2c3ccccc3c3ccc(Oc4ccc5c6ccccc6n6c7ccccc7nc6c5c4)cc32)nc1
• InChI: InChI=1S/C36H22N4O.C20H14N2O.C19H12N2O.C17H11BrN2.C14H12N2.C6H4Br2.C2H4O2.CH2F.CH2O3.BrH.2Cs/c1-5-13-32-26(9-1)25-18-16-23(21-29(25)36-38-30-11-3-6-14-33(30)40(32)36)41-24-17-19-28-27-10-2-4-12-31(27)39(34(28)22-24)35-15-7-8-20-37-35;1-23-13-10-11-14-15-6-2-4-8-18(15)22-19-9-5-3-7-17(19)21-20(22)16(14)12-13;22-12-9-10-13-14-5-1-3-7-17(14)21-18-8-4-2-6-16(18)20-19(21)15(13)11-12;18-12-8-9-14-13-5-1-2-6-15(13)20(16(14)11-12)17-7-3-4-10-19-17;1-10-5-4-6-11(9-10)14-15-12-7-2-3-8-13(12)16-14;7-5-3-1-2-4-6(5)8;1-2(3)4;1-2;2-1-4-3;;;/h1-22H;2-12H,1H3;1-11,22H;1-11H;2-9H,1H3,(H,15,16);1-4H;1H3,(H,3,4);1H2;1,3H;1H;;/q;;;;;;;-1;;;2*+1/i/hD
• InChIKey: PLZIZQPCZCECAV-DYCDLGHISA-N
• XLogP: 25.13
• TPSA: 238.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2379.45
LogP ≤ 5	25.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dicesium;acetic acid;2-bromo-9-pyridin-2-ylcarbazole;deuteriooxy formate;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-ol;1,2-dibromobenzene;fluoromethane;4-methoxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;2-(3-methylphenyl)-1H-benzimidazole;4-(9-pyridin-2-ylcarbazol-2-yl)oxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;hydrobromide?

The IUPAC name of dicesium;acetic acid;2-bromo-9-pyridin-2-ylcarbazole;deuteriooxy formate;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-ol;1,2-dibromobenzene;fluoromethane;4-methoxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;2-(3-methylphenyl)-1H-benzimidazole;4-(9-pyridin-2-ylcarbazol-2-yl)oxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;hydrobromide (CID 161035045) is dicesium;acetic acid;2-bromo-9-pyridin-2-ylcarbazole;deuteriooxy formate;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-ol;1,2-dibromobenzene;fluoromethane;4-methoxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;2-(3-methylphenyl)-1H-benzimidazole;4-(9-pyridin-2-ylcarbazol-2-yl)oxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;hydrobromide.

What is the SMILES notation for dicesium;acetic acid;2-bromo-9-pyridin-2-ylcarbazole;deuteriooxy formate;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-ol;1,2-dibromobenzene;fluoromethane;4-methoxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;2-(3-methylphenyl)-1H-benzimidazole;4-(9-pyridin-2-ylcarbazol-2-yl)oxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;hydrobromide?

The canonical SMILES for dicesium;acetic acid;2-bromo-9-pyridin-2-ylcarbazole;deuteriooxy formate;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-ol;1,2-dibromobenzene;fluoromethane;4-methoxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;2-(3-methylphenyl)-1H-benzimidazole;4-(9-pyridin-2-ylcarbazol-2-yl)oxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;hydrobromide is Br.Brc1ccc2c3ccccc3n(-c3ccccn3)c2c1.Brc1ccccc1Br.CC(=O)O.COc1ccc2c3ccccc3n3c4ccccc4nc3c2c1.Cc1cccc(-c2nc3ccccc3[nH]2)c1.Oc1ccc2c3ccccc3n3c4ccccc4nc3c2c1.[2H]OOC=O.[CH2-]F.[Cs+].[Cs+].c1ccc(-n2c3ccccc3c3ccc(Oc4ccc5c6ccccc6n6c7ccccc7nc6c5c4)cc32)nc1.

What is the InChIKey of dicesium;acetic acid;2-bromo-9-pyridin-2-ylcarbazole;deuteriooxy formate;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-ol;1,2-dibromobenzene;fluoromethane;4-methoxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;2-(3-methylphenyl)-1H-benzimidazole;4-(9-pyridin-2-ylcarbazol-2-yl)oxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;hydrobromide?

The InChIKey is PLZIZQPCZCECAV-DYCDLGHISA-N. The full InChI is InChI=1S/C36H22N4O.C20H14N2O.C19H12N2O.C17H11BrN2.C14H12N2.C6H4Br2.C2H4O2.CH2F.CH2O3.BrH.2Cs/c1-5-13-32-26(9-1)25-18-16-23(21-29(25)36-38-30-11-3-6-14-33(30)40(32)36)41-24-17-19-28-27-10-2-4-12-31(27)39(34(28)22-24)35-15-7-8-20-37-35;1-23-13-10-11-14-15-6-2-4-8-18(15)22-19-9-5-3-7-17(19)21-20(22)16(14)12-13;22-12-9-10-13-14-5-1-3-7-17(14)21-18-8-4-2-6-16(18)20-19(21)15(13)11-12;18-12-8-9-14-13-5-1-2-6-15(13)20(16(14)11-12)17-7-3-4-10-19-17;1-10-5-4-6-11(9-10)14-15-12-7-2-3-8-13(12)16-14;7-5-3-1-2-4-6(5)8;1-2(3)4;1-2;2-1-4-3;;;/h1-22H;2-12H,1H3;1-11,22H;1-11H;2-9H,1H3,(H,15,16);1-4H;1H3,(H,3,4);1H2;1,3H;1H;;/q;;;;;;;-1;;;2*+1/i/hD.

What are the key properties of dicesium;acetic acid;2-bromo-9-pyridin-2-ylcarbazole;deuteriooxy formate;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-ol;1,2-dibromobenzene;fluoromethane;4-methoxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;2-(3-methylphenyl)-1H-benzimidazole;4-(9-pyridin-2-ylcarbazol-2-yl)oxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;hydrobromide?

dicesium;acetic acid;2-bromo-9-pyridin-2-ylcarbazole;deuteriooxy formate;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-ol;1,2-dibromobenzene;fluoromethane;4-methoxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;2-(3-methylphenyl)-1H-benzimidazole;4-(9-pyridin-2-ylcarbazol-2-yl)oxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;hydrobromide has a molecular weight of 2379.45 g/mol, XLogP of 25.13, 8 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;acetic acid;2-bromo-9-pyridin-2-ylcarbazole;deuteriooxy formate;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-ol;1,2-dibromobenzene;fluoromethane;4-methoxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;2-(3-methylphenyl)-1H-benzimidazole;4-(9-pyridin-2-ylcarbazol-2-yl)oxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;hydrobromide is sourced from PubChem (CID 161035045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).