dicesium;2-(3,5-dibromophenyl)-4,6-dinaphthalen-2-ylpyrimidine;2-[4-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-5-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline;hydride;oxido formate;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline

C121H83BBr2Cs2N10O5 — CID 158491387

About dicesium;2-(3,5-dibromophenyl)-4,6-dinaphthalen-2-ylpyrimidine;2-[4-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-5-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline;hydride;oxido formate;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline

dicesium;2-(3,5-dibromophenyl)-4,6-dinaphthalen-2-ylpyrimidine;2-[4-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-5-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline;hydride;oxido formate;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline (PubChem CID 158491387) has the molecular formula C121H83BBr2Cs2N10O5 and a molecular weight of 2193.49 g/mol. Its IUPAC name is dicesium;2-(3,5-dibromophenyl)-4,6-dinaphthalen-2-ylpyrimidine;2-[4-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-5-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline;hydride;oxido formate;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: dicesium;2-(3,5-dibromophenyl)-4,6-dinaphthalen-2-ylpyrimidine;2-[4-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-5-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline;hydride;oxido formate;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline
• PubChem CID: 158491387
• Molecular Formula: C121H83BBr2Cs2N10O5
• Molecular Weight: 2193.49 g/mol
• Exact Mass: 2190.31
• IUPAC Name: dicesium;2-(3,5-dibromophenyl)-4,6-dinaphthalen-2-ylpyrimidine;2-[4-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-5-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline;hydride;oxido formate;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline
• SMILES: Brc1cc(Br)cc(-c2nc(-c3ccc4ccccc4c3)cc(-c3ccc4ccccc4c3)n2)c1.CC1(C)OB(c2ccc(-c3ccc4ccc5cccnc5c4n3)cc2)OC1(C)C.O=CO[O-].[Cs+].[Cs+].[H-].c1ccc2cc(-c3cc(-c4ccc5ccccc5c4)nc(-c4cc(-c5ccc(-c6ccc7ccc8cccnc8c7n6)cc5)cc(-c5ccc(-c6ccc7ccc8cccnc8c7n6)cc5)c4)n3)ccc2c1
• InChI: InChI=1S/C66H40N6.C30H18Br2N2.C24H23BN2O2.CH2O3.2Cs.H/c1-3-9-51-35-53(27-17-41(51)7-1)60-40-61(54-28-18-42-8-2-4-10-52(42)36-54)72-66(71-60)57-38-55(43-13-19-45(20-14-43)58-31-29-49-25-23-47-11-5-33-67-62(47)64(49)69-58)37-56(39-57)44-15-21-46(22-16-44)59-32-30-50-26-24-48-12-6-34-68-63(48)65(50)70-59;31-26-15-25(16-27(32)17-26)30-33-28(23-11-9-19-5-1-3-7-21(19)13-23)18-29(34-30)24-12-10-20-6-2-4-8-22(20)14-24;1-23(2)24(3,4)29-25(28-23)19-12-9-16(10-13-19)20-14-11-18-8-7-17-6-5-15-26-21(17)22(18)27-20;2-1-4-3;;;/h1-40H;1-18H;5-15H,1-4H3;1,3H;;;/q;;;;2*+1;-1/p-1
• InChIKey: WOXJEMLMJLNCPU-UHFFFAOYSA-M
• XLogP: 23.26
• TPSA: 196.72 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2193.49
LogP ≤ 5	23.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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;2-(3,5-dibromophenyl)-4,6-dinaphthalen-2-ylpyrimidine;2-[4-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-5-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline;hydride;oxido formate;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline?

The IUPAC name of dicesium;2-(3,5-dibromophenyl)-4,6-dinaphthalen-2-ylpyrimidine;2-[4-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-5-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline;hydride;oxido formate;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline (CID 158491387) is dicesium;2-(3,5-dibromophenyl)-4,6-dinaphthalen-2-ylpyrimidine;2-[4-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-5-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline;hydride;oxido formate;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline.

What is the SMILES notation for dicesium;2-(3,5-dibromophenyl)-4,6-dinaphthalen-2-ylpyrimidine;2-[4-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-5-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline;hydride;oxido formate;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline?

The canonical SMILES for dicesium;2-(3,5-dibromophenyl)-4,6-dinaphthalen-2-ylpyrimidine;2-[4-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-5-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline;hydride;oxido formate;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline is Brc1cc(Br)cc(-c2nc(-c3ccc4ccccc4c3)cc(-c3ccc4ccccc4c3)n2)c1.CC1(C)OB(c2ccc(-c3ccc4ccc5cccnc5c4n3)cc2)OC1(C)C.O=CO[O-].[Cs+].[Cs+].[H-].c1ccc2cc(-c3cc(-c4ccc5ccccc5c4)nc(-c4cc(-c5ccc(-c6ccc7ccc8cccnc8c7n6)cc5)cc(-c5ccc(-c6ccc7ccc8cccnc8c7n6)cc5)c4)n3)ccc2c1.

What is the InChIKey of dicesium;2-(3,5-dibromophenyl)-4,6-dinaphthalen-2-ylpyrimidine;2-[4-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-5-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline;hydride;oxido formate;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline?

The InChIKey is WOXJEMLMJLNCPU-UHFFFAOYSA-M. The full InChI is InChI=1S/C66H40N6.C30H18Br2N2.C24H23BN2O2.CH2O3.2Cs.H/c1-3-9-51-35-53(27-17-41(51)7-1)60-40-61(54-28-18-42-8-2-4-10-52(42)36-54)72-66(71-60)57-38-55(43-13-19-45(20-14-43)58-31-29-49-25-23-47-11-5-33-67-62(47)64(49)69-58)37-56(39-57)44-15-21-46(22-16-44)59-32-30-50-26-24-48-12-6-34-68-63(48)65(50)70-59;31-26-15-25(16-27(32)17-26)30-33-28(23-11-9-19-5-1-3-7-21(19)13-23)18-29(34-30)24-12-10-20-6-2-4-8-22(20)14-24;1-23(2)24(3,4)29-25(28-23)19-12-9-16(10-13-19)20-14-11-18-8-7-17-6-5-15-26-21(17)22(18)27-20;2-1-4-3;;;/h1-40H;1-18H;5-15H,1-4H3;1,3H;;;/q;;;;2*+1;-1/p-1.

What are the key properties of dicesium;2-(3,5-dibromophenyl)-4,6-dinaphthalen-2-ylpyrimidine;2-[4-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-5-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline;hydride;oxido formate;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline?

dicesium;2-(3,5-dibromophenyl)-4,6-dinaphthalen-2-ylpyrimidine;2-[4-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-5-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline;hydride;oxido formate;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline has a molecular weight of 2193.49 g/mol, XLogP of 23.26, 13 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;2-(3,5-dibromophenyl)-4,6-dinaphthalen-2-ylpyrimidine;2-[4-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-5-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline;hydride;oxido formate;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 158491387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).