2,4-diphenyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrimidine

C28H29BN2O2 — CID 156901769

IUPAC2,4-diphenyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrimidine
SMILESCC1(C)OB(c2cccc(C3(c4ccccc4)C=CNC(c4ccccc4)=N3)c2)OC1(C)C
InChIInChI=1S/C28H29BN2O2/c1-26(2)27(3,4)33-29(32-26)24-17-11-16-23(20-24)28(22-14-9-6-10-15-22)18-19-30-25(31-28)21-12-7-5-8-13-21/h5-20H,1-4H3,(H,30,31)
InChIKeyWXLSGMSVFIIEOM-UHFFFAOYSA-N
MW436.36 g/mol
LogP4.79
Rot. Bonds4

About 2,4-diphenyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrimidine

2,4-diphenyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrimidine (PubChem CID 156901769) has the molecular formula C28H29BN2O2 and a molecular weight of 436.36 g/mol. Its IUPAC name is 2,4-diphenyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrimidine.

Molecular Properties

Compound Name2,4-diphenyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrimidine
PubChem CID156901769
Molecular FormulaC28H29BN2O2
Molecular Weight436.36 g/mol
Exact Mass436.23
IUPAC Name2,4-diphenyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrimidine
SMILESCC1(C)OB(c2cccc(C3(c4ccccc4)C=CNC(c4ccccc4)=N3)c2)OC1(C)C
InChIInChI=1S/C28H29BN2O2/c1-26(2)27(3,4)33-29(32-26)24-17-11-16-23(20-24)28(22-14-9-6-10-15-22)18-19-30-25(31-28)21-12-7-5-8-13-21/h5-20H,1-4H3,(H,30,31)
InChIKeyWXLSGMSVFIIEOM-UHFFFAOYSA-N
XLogP4.79
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.36
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 173848959
N-[(3Z)-1-amino-2-methylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-3,5-dienylidene]-4-(4-tert-butylphenyl)-N'-[(4E)-5-(4-tert-butylphenyl)hepta-1,2,4,6-tetraenyl]benzenecarboximidamide
CID 123642777
2-Phenyl-4-(4-phenylphenyl)-1,4-dihydropyrimidine
CID 135178841
6-Cyclohexa-1,5-dien-1-yl-4-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydropyrimidine
CID 144441261
4,6-Dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydropyrimidine
CID 144734432
5-Methyl-4,6-diphenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydropyrimidine
CID 144769433
2,4-Diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydro-1,3,5-triazine
CID 144989401
6-Cyclohexa-1,5-dien-1-yl-2-phenyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-dihydropyrimidine
CID 147981190
4-Phenyl-6-(4-phenylcyclohexa-1,3-dien-1-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-dihydro-1,3,5-triazin-1-ium
CID 163580783
2,4-Diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydro-1,3,5-triazine
CID 163745872
4-[3-(2-Cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 163826307
4,6-Bis(4-phenylphenyl)-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine
CID 163952062

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrimidine?
The IUPAC name of 2,4-diphenyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrimidine (CID 156901769) is 2,4-diphenyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrimidine.
What is the SMILES notation for 2,4-diphenyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrimidine?
The canonical SMILES for 2,4-diphenyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrimidine is CC1(C)OB(c2cccc(C3(c4ccccc4)C=CNC(c4ccccc4)=N3)c2)OC1(C)C.
What is the InChIKey of 2,4-diphenyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrimidine?
The InChIKey is WXLSGMSVFIIEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BN2O2/c1-26(2)27(3,4)33-29(32-26)24-17-11-16-23(20-24)28(22-14-9-6-10-15-22)18-19-30-25(31-28)21-12-7-5-8-13-21/h5-20H,1-4H3,(H,30,31).
What are the key properties of 2,4-diphenyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrimidine?
2,4-diphenyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrimidine has a molecular weight of 436.36 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrimidine is sourced from PubChem (CID 156901769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).