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

C88H74BBr2Cs2N7O5 — CID 158874397

IUPACdicesium;2-[3,5-bis(4-pyridin-4-ylphenyl)phenyl]-4,6-bis(4-methylphenyl)pyrimidine;2-(3,5-dibromophenyl)-4,6-bis(4-methylphenyl)pyrimidine;hydride;oxido formate;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
SMILESCC1(C)OB(c2ccc(-c3ccncc3)cc2)OC1(C)C.Cc1ccc(-c2cc(-c3ccc(C)cc3)nc(-c3cc(-c4ccc(-c5ccncc5)cc4)cc(-c4ccc(-c5ccncc5)cc4)c3)n2)cc1.Cc1ccc(-c2cc(-c3ccc(C)cc3)nc(-c3cc(Br)cc(Br)c3)n2)cc1.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C46H34N4.C24H18Br2N2.C17H20BNO2.CH2O3.2Cs.H/c1-31-3-7-39(8-4-31)44-30-45(40-9-5-32(2)6-10-40)50-46(49-44)43-28-41(35-15-11-33(12-16-35)37-19-23-47-24-20-37)27-42(29-43)36-17-13-34(14-18-36)38-21-25-48-26-22-38;1-15-3-7-17(8-4-15)22-14-23(18-9-5-16(2)6-10-18)28-24(27-22)19-11-20(25)13-21(26)12-19;1-16(2)17(3,4)21-18(20-16)15-7-5-13(6-8-15)14-9-11-19-12-10-14;2-1-4-3;;;/h3-30H,1-2H3;3-14H,1-2H3;5-12H,1-4H3;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeyPTFYLFLSXLOYFB-UHFFFAOYSA-M
MW1746.03 g/mol
LogP14.77
Rot. Bonds13

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

dicesium;2-[3,5-bis(4-pyridin-4-ylphenyl)phenyl]-4,6-bis(4-methylphenyl)pyrimidine;2-(3,5-dibromophenyl)-4,6-bis(4-methylphenyl)pyrimidine;hydride;oxido formate;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine (PubChem CID 158874397) has the molecular formula C88H74BBr2Cs2N7O5 and a molecular weight of 1746.03 g/mol. Its IUPAC name is dicesium;2-[3,5-bis(4-pyridin-4-ylphenyl)phenyl]-4,6-bis(4-methylphenyl)pyrimidine;2-(3,5-dibromophenyl)-4,6-bis(4-methylphenyl)pyrimidine;hydride;oxido formate;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine.

Molecular Properties

Compound Namedicesium;2-[3,5-bis(4-pyridin-4-ylphenyl)phenyl]-4,6-bis(4-methylphenyl)pyrimidine;2-(3,5-dibromophenyl)-4,6-bis(4-methylphenyl)pyrimidine;hydride;oxido formate;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
PubChem CID158874397
Molecular FormulaC88H74BBr2Cs2N7O5
Molecular Weight1746.03 g/mol
Exact Mass1743.23
IUPAC Namedicesium;2-[3,5-bis(4-pyridin-4-ylphenyl)phenyl]-4,6-bis(4-methylphenyl)pyrimidine;2-(3,5-dibromophenyl)-4,6-bis(4-methylphenyl)pyrimidine;hydride;oxido formate;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
SMILESCC1(C)OB(c2ccc(-c3ccncc3)cc2)OC1(C)C.Cc1ccc(-c2cc(-c3ccc(C)cc3)nc(-c3cc(-c4ccc(-c5ccncc5)cc4)cc(-c4ccc(-c5ccncc5)cc4)c3)n2)cc1.Cc1ccc(-c2cc(-c3ccc(C)cc3)nc(-c3cc(Br)cc(Br)c3)n2)cc1.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C46H34N4.C24H18Br2N2.C17H20BNO2.CH2O3.2Cs.H/c1-31-3-7-39(8-4-31)44-30-45(40-9-5-32(2)6-10-40)50-46(49-44)43-28-41(35-15-11-33(12-16-35)37-19-23-47-24-20-37)27-42(29-43)36-17-13-34(14-18-36)38-21-25-48-26-22-38;1-15-3-7-17(8-4-15)22-14-23(18-9-5-16(2)6-10-18)28-24(27-22)19-11-20(25)13-21(26)12-19;1-16(2)17(3,4)21-18(20-16)15-7-5-13(6-8-15)14-9-11-19-12-10-14;2-1-4-3;;;/h3-30H,1-2H3;3-14H,1-2H3;5-12H,1-4H3;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeyPTFYLFLSXLOYFB-UHFFFAOYSA-M
XLogP14.77
TPSA158.05 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001746.03
LogP ≤ 514.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

Analyze dicesium;2-[3,5-bis(4-pyridin-4-ylphenyl)phenyl]-4,6-bis(4-methylphenyl)pyrimidine;2-(3,5-dibromophenyl)-4,6-bis(4-methylphenyl)pyrimidine;hydride;oxido formate;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-Bromophenyl)-6-[4-(4-bromophenyl)phenyl]-2-phenylpyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-1-ium;2-phenyl-4-(4-pyridin-4-ylphenyl)-6-[4-(4-pyridin-4-ylphenyl)phenyl]pyrimidine
CID 157076766
4-(3-Bromophenyl)-2-pyridin-3-yl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 157087252
2-(3-Bromo-5-phenanthren-9-ylphenyl)-4,6-diphenyl-1,3,5-triazine;2-(3,5-dibromophenyl)-4,6-diphenyl-1,3,5-triazine;phenanthren-9-ylboronic acid;2-[3-phenanthren-9-yl-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 157102071
8-(4-Bromophenyl)quinoline;8-[4-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]phenyl]quinoline;2,4,5-triphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 157104554
4-(3-Bromophenyl)-6-(3-phenylphenyl)-2-pyridin-3-ylpyrimidine
CID 157130842
2,4-Bis(4-tert-butylphenyl)-6-(3,5-dibromophenyl)-1,3,5-triazine;2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;chlorozinc(1+);3-phenylpyridine
CID 157155799
4-(3-Bromo-5-pyridin-3-ylphenyl)-2,6-diphenylpyrimidine;deuterium monohydride;4-(3,5-dibromophenyl)-2,6-diphenylpyrimidine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 157195075
2-[3,5-Bis(3-phenyl-5-pyridin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine;2-(3,5-dibromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 157198267
5-Bromo-2-methylpyridine;2-[3-(6-methyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-phenanthren-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 157229402
2-[3,5-Bis(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;4-bromo-2,6-dipyridin-2-ylpyridine
CID 157318775
2-[3,5-Bis(4-pyridin-2-ylphenyl)phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;chlorozinc(1+);2-(3,5-dibromophenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine;2-phenylpyridine
CID 157398686
2-[4-[4-(3-Bromophenyl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;8-[3-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[h]isoquinoline;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]isoquinoline
CID 157413774

Frequently Asked Questions

What is the IUPAC name of dicesium;2-[3,5-bis(4-pyridin-4-ylphenyl)phenyl]-4,6-bis(4-methylphenyl)pyrimidine;2-(3,5-dibromophenyl)-4,6-bis(4-methylphenyl)pyrimidine;hydride;oxido formate;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?
The IUPAC name of dicesium;2-[3,5-bis(4-pyridin-4-ylphenyl)phenyl]-4,6-bis(4-methylphenyl)pyrimidine;2-(3,5-dibromophenyl)-4,6-bis(4-methylphenyl)pyrimidine;hydride;oxido formate;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine (CID 158874397) is dicesium;2-[3,5-bis(4-pyridin-4-ylphenyl)phenyl]-4,6-bis(4-methylphenyl)pyrimidine;2-(3,5-dibromophenyl)-4,6-bis(4-methylphenyl)pyrimidine;hydride;oxido formate;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine.
What is the SMILES notation for dicesium;2-[3,5-bis(4-pyridin-4-ylphenyl)phenyl]-4,6-bis(4-methylphenyl)pyrimidine;2-(3,5-dibromophenyl)-4,6-bis(4-methylphenyl)pyrimidine;hydride;oxido formate;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?
The canonical SMILES for dicesium;2-[3,5-bis(4-pyridin-4-ylphenyl)phenyl]-4,6-bis(4-methylphenyl)pyrimidine;2-(3,5-dibromophenyl)-4,6-bis(4-methylphenyl)pyrimidine;hydride;oxido formate;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine is CC1(C)OB(c2ccc(-c3ccncc3)cc2)OC1(C)C.Cc1ccc(-c2cc(-c3ccc(C)cc3)nc(-c3cc(-c4ccc(-c5ccncc5)cc4)cc(-c4ccc(-c5ccncc5)cc4)c3)n2)cc1.Cc1ccc(-c2cc(-c3ccc(C)cc3)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-pyridin-4-ylphenyl)phenyl]-4,6-bis(4-methylphenyl)pyrimidine;2-(3,5-dibromophenyl)-4,6-bis(4-methylphenyl)pyrimidine;hydride;oxido formate;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?
The InChIKey is PTFYLFLSXLOYFB-UHFFFAOYSA-M. The full InChI is InChI=1S/C46H34N4.C24H18Br2N2.C17H20BNO2.CH2O3.2Cs.H/c1-31-3-7-39(8-4-31)44-30-45(40-9-5-32(2)6-10-40)50-46(49-44)43-28-41(35-15-11-33(12-16-35)37-19-23-47-24-20-37)27-42(29-43)36-17-13-34(14-18-36)38-21-25-48-26-22-38;1-15-3-7-17(8-4-15)22-14-23(18-9-5-16(2)6-10-18)28-24(27-22)19-11-20(25)13-21(26)12-19;1-16(2)17(3,4)21-18(20-16)15-7-5-13(6-8-15)14-9-11-19-12-10-14;2-1-4-3;;;/h3-30H,1-2H3;3-14H,1-2H3;5-12H,1-4H3;1,3H;;;/q;;;;2*+1;-1/p-1.
What are the key properties of dicesium;2-[3,5-bis(4-pyridin-4-ylphenyl)phenyl]-4,6-bis(4-methylphenyl)pyrimidine;2-(3,5-dibromophenyl)-4,6-bis(4-methylphenyl)pyrimidine;hydride;oxido formate;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?
dicesium;2-[3,5-bis(4-pyridin-4-ylphenyl)phenyl]-4,6-bis(4-methylphenyl)pyrimidine;2-(3,5-dibromophenyl)-4,6-bis(4-methylphenyl)pyrimidine;hydride;oxido formate;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine has a molecular weight of 1746.03 g/mol, XLogP of 14.77, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;2-[3,5-bis(4-pyridin-4-ylphenyl)phenyl]-4,6-bis(4-methylphenyl)pyrimidine;2-(3,5-dibromophenyl)-4,6-bis(4-methylphenyl)pyrimidine;hydride;oxido formate;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine is sourced from PubChem (CID 158874397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).