dicesium;2-[3,5-bis(4-pyrimidin-5-ylphenyl)phenyl]-4-(4-methylphenyl)-6-naphthalen-2-ylpyrimidine;2-(3,5-dibromophenyl)-4-(4-methylphenyl)-6-naphthalen-2-ylpyrimidine;hydride;oxido formate;5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine

C91H71BBr2Cs2N10O5 — CID 158177335

About dicesium;2-[3,5-bis(4-pyrimidin-5-ylphenyl)phenyl]-4-(4-methylphenyl)-6-naphthalen-2-ylpyrimidine;2-(3,5-dibromophenyl)-4-(4-methylphenyl)-6-naphthalen-2-ylpyrimidine;hydride;oxido formate;5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine

dicesium;2-[3,5-bis(4-pyrimidin-5-ylphenyl)phenyl]-4-(4-methylphenyl)-6-naphthalen-2-ylpyrimidine;2-(3,5-dibromophenyl)-4-(4-methylphenyl)-6-naphthalen-2-ylpyrimidine;hydride;oxido formate;5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (PubChem CID 158177335) has the molecular formula C91H71BBr2Cs2N10O5 and a molecular weight of 1821.06 g/mol. Its IUPAC name is dicesium;2-[3,5-bis(4-pyrimidin-5-ylphenyl)phenyl]-4-(4-methylphenyl)-6-naphthalen-2-ylpyrimidine;2-(3,5-dibromophenyl)-4-(4-methylphenyl)-6-naphthalen-2-ylpyrimidine;hydride;oxido formate;5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine.

Molecular Properties

• Compound Name: dicesium;2-[3,5-bis(4-pyrimidin-5-ylphenyl)phenyl]-4-(4-methylphenyl)-6-naphthalen-2-ylpyrimidine;2-(3,5-dibromophenyl)-4-(4-methylphenyl)-6-naphthalen-2-ylpyrimidine;hydride;oxido formate;5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
• PubChem CID: 158177335
• Molecular Formula: C91H71BBr2Cs2N10O5
• Molecular Weight: 1821.06 g/mol
• Exact Mass: 1818.22
• IUPAC Name: dicesium;2-[3,5-bis(4-pyrimidin-5-ylphenyl)phenyl]-4-(4-methylphenyl)-6-naphthalen-2-ylpyrimidine;2-(3,5-dibromophenyl)-4-(4-methylphenyl)-6-naphthalen-2-ylpyrimidine;hydride;oxido formate;5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
• SMILES: CC1(C)OB(c2ccc(-c3cncnc3)cc2)OC1(C)C.Cc1ccc(-c2cc(-c3ccc4ccccc4c3)nc(-c3cc(-c4ccc(-c5cncnc5)cc4)cc(-c4ccc(-c5cncnc5)cc4)c3)n2)cc1.Cc1ccc(-c2cc(-c3ccc4ccccc4c3)nc(-c3cc(Br)cc(Br)c3)n2)cc1.O=CO[O-].[Cs+].[Cs+].[H-]
• InChI: InChI=1S/C47H32N6.C27H18Br2N2.C16H19BN2O2.CH2O3.2Cs.H/c1-31-6-8-37(9-7-31)45-24-46(39-19-18-32-4-2-3-5-38(32)20-39)53-47(52-45)42-22-40(33-10-14-35(15-11-33)43-25-48-29-49-26-43)21-41(23-42)34-12-16-36(17-13-34)44-27-50-30-51-28-44;1-17-6-8-19(9-7-17)25-16-26(21-11-10-18-4-2-3-5-20(18)12-21)31-27(30-25)22-13-23(28)15-24(29)14-22;1-15(2)16(3,4)21-17(20-15)14-7-5-12(6-8-14)13-9-18-11-19-10-13;2-1-4-3;;;/h2-30H,1H3;2-16H,1H3;5-11H,1-4H3;1,3H;;;/q;;;;2*+1;-1/p-1
• InChIKey: FDOWYHLSXIZLKU-UHFFFAOYSA-M
• XLogP: 14.65
• TPSA: 196.72 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1821.06
LogP ≤ 5	14.65
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'}

Frequently Asked Questions

What is the IUPAC name of dicesium;2-[3,5-bis(4-pyrimidin-5-ylphenyl)phenyl]-4-(4-methylphenyl)-6-naphthalen-2-ylpyrimidine;2-(3,5-dibromophenyl)-4-(4-methylphenyl)-6-naphthalen-2-ylpyrimidine;hydride;oxido formate;5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?

The IUPAC name of dicesium;2-[3,5-bis(4-pyrimidin-5-ylphenyl)phenyl]-4-(4-methylphenyl)-6-naphthalen-2-ylpyrimidine;2-(3,5-dibromophenyl)-4-(4-methylphenyl)-6-naphthalen-2-ylpyrimidine;hydride;oxido formate;5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (CID 158177335) is dicesium;2-[3,5-bis(4-pyrimidin-5-ylphenyl)phenyl]-4-(4-methylphenyl)-6-naphthalen-2-ylpyrimidine;2-(3,5-dibromophenyl)-4-(4-methylphenyl)-6-naphthalen-2-ylpyrimidine;hydride;oxido formate;5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine.

What is the SMILES notation for dicesium;2-[3,5-bis(4-pyrimidin-5-ylphenyl)phenyl]-4-(4-methylphenyl)-6-naphthalen-2-ylpyrimidine;2-(3,5-dibromophenyl)-4-(4-methylphenyl)-6-naphthalen-2-ylpyrimidine;hydride;oxido formate;5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?

The canonical SMILES for dicesium;2-[3,5-bis(4-pyrimidin-5-ylphenyl)phenyl]-4-(4-methylphenyl)-6-naphthalen-2-ylpyrimidine;2-(3,5-dibromophenyl)-4-(4-methylphenyl)-6-naphthalen-2-ylpyrimidine;hydride;oxido formate;5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is CC1(C)OB(c2ccc(-c3cncnc3)cc2)OC1(C)C.Cc1ccc(-c2cc(-c3ccc4ccccc4c3)nc(-c3cc(-c4ccc(-c5cncnc5)cc4)cc(-c4ccc(-c5cncnc5)cc4)c3)n2)cc1.Cc1ccc(-c2cc(-c3ccc4ccccc4c3)nc(-c3cc(Br)cc(Br)c3)n2)cc1.O=CO[O-].[Cs+].[Cs+].[H-].

What is the InChIKey of dicesium;2-[3,5-bis(4-pyrimidin-5-ylphenyl)phenyl]-4-(4-methylphenyl)-6-naphthalen-2-ylpyrimidine;2-(3,5-dibromophenyl)-4-(4-methylphenyl)-6-naphthalen-2-ylpyrimidine;hydride;oxido formate;5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?

The InChIKey is FDOWYHLSXIZLKU-UHFFFAOYSA-M. The full InChI is InChI=1S/C47H32N6.C27H18Br2N2.C16H19BN2O2.CH2O3.2Cs.H/c1-31-6-8-37(9-7-31)45-24-46(39-19-18-32-4-2-3-5-38(32)20-39)53-47(52-45)42-22-40(33-10-14-35(15-11-33)43-25-48-29-49-26-43)21-41(23-42)34-12-16-36(17-13-34)44-27-50-30-51-28-44;1-17-6-8-19(9-7-17)25-16-26(21-11-10-18-4-2-3-5-20(18)12-21)31-27(30-25)22-13-23(28)15-24(29)14-22;1-15(2)16(3,4)21-17(20-15)14-7-5-12(6-8-14)13-9-18-11-19-10-13;2-1-4-3;;;/h2-30H,1H3;2-16H,1H3;5-11H,1-4H3;1,3H;;;/q;;;;2*+1;-1/p-1.

What are the key properties of dicesium;2-[3,5-bis(4-pyrimidin-5-ylphenyl)phenyl]-4-(4-methylphenyl)-6-naphthalen-2-ylpyrimidine;2-(3,5-dibromophenyl)-4-(4-methylphenyl)-6-naphthalen-2-ylpyrimidine;hydride;oxido formate;5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?

dicesium;2-[3,5-bis(4-pyrimidin-5-ylphenyl)phenyl]-4-(4-methylphenyl)-6-naphthalen-2-ylpyrimidine;2-(3,5-dibromophenyl)-4-(4-methylphenyl)-6-naphthalen-2-ylpyrimidine;hydride;oxido formate;5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine has a molecular weight of 1821.06 g/mol, XLogP of 14.65, 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-bis(4-pyrimidin-5-ylphenyl)phenyl]-4-(4-methylphenyl)-6-naphthalen-2-ylpyrimidine;2-(3,5-dibromophenyl)-4-(4-methylphenyl)-6-naphthalen-2-ylpyrimidine;hydride;oxido formate;5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is sourced from PubChem (CID 158177335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).