dicesium;acetic acid;2-bromo-9-pyridin-2-ylcarbazole;2-chloro-3-iodopyridine;deuteriooxy formate;fluoromethane;methane;2-(4-methoxyphenyl)-1H-benzimidazole;5-methoxy-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-(9-pyridin-2-ylcarbazol-2-yl)oxy-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-ol;hydrobromide

C114H88Br2ClCs2FIN16O9+ — CID 157081937

About dicesium;acetic acid;2-bromo-9-pyridin-2-ylcarbazole;2-chloro-3-iodopyridine;deuteriooxy formate;fluoromethane;methane;2-(4-methoxyphenyl)-1H-benzimidazole;5-methoxy-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-(9-pyridin-2-ylcarbazol-2-yl)oxy-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-ol;hydrobromide

dicesium;acetic acid;2-bromo-9-pyridin-2-ylcarbazole;2-chloro-3-iodopyridine;deuteriooxy formate;fluoromethane;methane;2-(4-methoxyphenyl)-1H-benzimidazole;5-methoxy-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-(9-pyridin-2-ylcarbazol-2-yl)oxy-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-ol;hydrobromide (PubChem CID 157081937) has the molecular formula C114H88Br2ClCs2FIN16O9+ and a molecular weight of 2434.04 g/mol. Its IUPAC name is dicesium;acetic acid;2-bromo-9-pyridin-2-ylcarbazole;2-chloro-3-iodopyridine;deuteriooxy formate;fluoromethane;methane;2-(4-methoxyphenyl)-1H-benzimidazole;5-methoxy-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-(9-pyridin-2-ylcarbazol-2-yl)oxy-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-ol;hydrobromide.

Molecular Properties

• Compound Name: dicesium;acetic acid;2-bromo-9-pyridin-2-ylcarbazole;2-chloro-3-iodopyridine;deuteriooxy formate;fluoromethane;methane;2-(4-methoxyphenyl)-1H-benzimidazole;5-methoxy-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-(9-pyridin-2-ylcarbazol-2-yl)oxy-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-ol;hydrobromide
• PubChem CID: 157081937
• Molecular Formula: C114H88Br2ClCs2FIN16O9+
• Molecular Weight: 2434.04 g/mol
• Exact Mass: 2430.22
• IUPAC Name: dicesium;acetic acid;2-bromo-9-pyridin-2-ylcarbazole;2-chloro-3-iodopyridine;deuteriooxy formate;fluoromethane;methane;2-(4-methoxyphenyl)-1H-benzimidazole;5-methoxy-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-(9-pyridin-2-ylcarbazol-2-yl)oxy-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-ol;hydrobromide
• SMILES: Br.Brc1ccc2c3ccccc3n(-c3ccccn3)c2c1.C.C.CC(=O)O.COc1ccc(-c2nc3ccccc3[nH]2)cc1.COc1ccc2c(c1)c1ncccc1n1c3ccccc3nc21.Clc1ncccc1I.Oc1ccc2c(c1)c1ncccc1n1c3ccccc3nc21.[2H]OOC=O.[CH2-]F.[Cs+].[Cs+].c1ccc(-n2c3ccccc3c3ccc(Oc4ccc5c(c4)c4ncccc4n4c6ccccc6nc54)cc32)nc1
• InChI: InChI=1S/C35H21N5O.C19H13N3O.C18H11N3O.C17H11BrN2.C14H12N2O.C5H3ClIN.C2H4O2.CH2F.CH2O3.2CH4.BrH.2Cs/c1-3-10-29-24(8-1)25-16-14-23(21-32(25)39(29)33-13-5-6-18-36-33)41-22-15-17-26-27(20-22)34-31(12-7-19-37-34)40-30-11-4-2-9-28(30)38-35(26)40;1-23-12-8-9-13-14(11-12)18-17(7-4-10-20-18)22-16-6-3-2-5-15(16)21-19(13)22;22-11-7-8-12-13(10-11)17-16(6-3-9-19-17)21-15-5-2-1-4-14(15)20-18(12)21;18-12-8-9-14-13-5-1-2-6-15(13)20(16(14)11-12)17-7-3-4-10-19-17;1-17-11-8-6-10(7-9-11)14-15-12-4-2-3-5-13(12)16-14;6-5-4(7)2-1-3-8-5;1-2(3)4;1-2;2-1-4-3;;;;;/h1-21H;2-11H,1H3;1-10,22H;1-11H;2-9H,1H3,(H,15,16);1-3H;1H3,(H,3,4);1H2;1,3H;2*1H4;1H;;/q;;;;;;;-1;;;;;2*+1/i/hD
• InChIKey: SRWMKNOEBBNWLH-DYCDLGHISA-N
• XLogP: 23.41
• TPSA: 299.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 9
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2434.04
LogP ≤ 5	23.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicesium;acetic acid;2-bromo-9-pyridin-2-ylcarbazole;2-chloro-3-iodopyridine;deuteriooxy formate;fluoromethane;methane;2-(4-methoxyphenyl)-1H-benzimidazole;5-methoxy-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-(9-pyridin-2-ylcarbazol-2-yl)oxy-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-ol;hydrobromide?

The IUPAC name of dicesium;acetic acid;2-bromo-9-pyridin-2-ylcarbazole;2-chloro-3-iodopyridine;deuteriooxy formate;fluoromethane;methane;2-(4-methoxyphenyl)-1H-benzimidazole;5-methoxy-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-(9-pyridin-2-ylcarbazol-2-yl)oxy-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-ol;hydrobromide (CID 157081937) is dicesium;acetic acid;2-bromo-9-pyridin-2-ylcarbazole;2-chloro-3-iodopyridine;deuteriooxy formate;fluoromethane;methane;2-(4-methoxyphenyl)-1H-benzimidazole;5-methoxy-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-(9-pyridin-2-ylcarbazol-2-yl)oxy-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-ol;hydrobromide.

What is the SMILES notation for dicesium;acetic acid;2-bromo-9-pyridin-2-ylcarbazole;2-chloro-3-iodopyridine;deuteriooxy formate;fluoromethane;methane;2-(4-methoxyphenyl)-1H-benzimidazole;5-methoxy-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-(9-pyridin-2-ylcarbazol-2-yl)oxy-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-ol;hydrobromide?

The canonical SMILES for dicesium;acetic acid;2-bromo-9-pyridin-2-ylcarbazole;2-chloro-3-iodopyridine;deuteriooxy formate;fluoromethane;methane;2-(4-methoxyphenyl)-1H-benzimidazole;5-methoxy-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-(9-pyridin-2-ylcarbazol-2-yl)oxy-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-ol;hydrobromide is Br.Brc1ccc2c3ccccc3n(-c3ccccn3)c2c1.C.C.CC(=O)O.COc1ccc(-c2nc3ccccc3[nH]2)cc1.COc1ccc2c(c1)c1ncccc1n1c3ccccc3nc21.Clc1ncccc1I.Oc1ccc2c(c1)c1ncccc1n1c3ccccc3nc21.[2H]OOC=O.[CH2-]F.[Cs+].[Cs+].c1ccc(-n2c3ccccc3c3ccc(Oc4ccc5c(c4)c4ncccc4n4c6ccccc6nc54)cc32)nc1.

What is the InChIKey of dicesium;acetic acid;2-bromo-9-pyridin-2-ylcarbazole;2-chloro-3-iodopyridine;deuteriooxy formate;fluoromethane;methane;2-(4-methoxyphenyl)-1H-benzimidazole;5-methoxy-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-(9-pyridin-2-ylcarbazol-2-yl)oxy-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-ol;hydrobromide?

The InChIKey is SRWMKNOEBBNWLH-DYCDLGHISA-N. The full InChI is InChI=1S/C35H21N5O.C19H13N3O.C18H11N3O.C17H11BrN2.C14H12N2O.C5H3ClIN.C2H4O2.CH2F.CH2O3.2CH4.BrH.2Cs/c1-3-10-29-24(8-1)25-16-14-23(21-32(25)39(29)33-13-5-6-18-36-33)41-22-15-17-26-27(20-22)34-31(12-7-19-37-34)40-30-11-4-2-9-28(30)38-35(26)40;1-23-12-8-9-13-14(11-12)18-17(7-4-10-20-18)22-16-6-3-2-5-15(16)21-19(13)22;22-11-7-8-12-13(10-11)17-16(6-3-9-19-17)21-15-5-2-1-4-14(15)20-18(12)21;18-12-8-9-14-13-5-1-2-6-15(13)20(16(14)11-12)17-7-3-4-10-19-17;1-17-11-8-6-10(7-9-11)14-15-12-4-2-3-5-13(12)16-14;6-5-4(7)2-1-3-8-5;1-2(3)4;1-2;2-1-4-3;;;;;/h1-21H;2-11H,1H3;1-10,22H;1-11H;2-9H,1H3,(H,15,16);1-3H;1H3,(H,3,4);1H2;1,3H;2*1H4;1H;;/q;;;;;;;-1;;;;;2*+1/i/hD.

What are the key properties of dicesium;acetic acid;2-bromo-9-pyridin-2-ylcarbazole;2-chloro-3-iodopyridine;deuteriooxy formate;fluoromethane;methane;2-(4-methoxyphenyl)-1H-benzimidazole;5-methoxy-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-(9-pyridin-2-ylcarbazol-2-yl)oxy-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-ol;hydrobromide?

dicesium;acetic acid;2-bromo-9-pyridin-2-ylcarbazole;2-chloro-3-iodopyridine;deuteriooxy formate;fluoromethane;methane;2-(4-methoxyphenyl)-1H-benzimidazole;5-methoxy-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-(9-pyridin-2-ylcarbazol-2-yl)oxy-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-ol;hydrobromide has a molecular weight of 2434.04 g/mol, XLogP of 23.41, 9 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;acetic acid;2-bromo-9-pyridin-2-ylcarbazole;2-chloro-3-iodopyridine;deuteriooxy formate;fluoromethane;methane;2-(4-methoxyphenyl)-1H-benzimidazole;5-methoxy-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;5-(9-pyridin-2-ylcarbazol-2-yl)oxy-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene;9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-ol;hydrobromide is sourced from PubChem (CID 157081937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).