4-chloro-2,6-diphenylpyrimidine;4-(3,5-dichloro-4-fluorophenyl)-2,6-diphenylpyrimidine;2-(3,5-dichloro-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C50H38BCl5F2N4O2 — CID 157178181

IUPAC4-chloro-2,6-diphenylpyrimidine;4-(3,5-dichloro-4-fluorophenyl)-2,6-diphenylpyrimidine;2-(3,5-dichloro-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(Cl)c(F)c(Cl)c2)OC1(C)C.Clc1cc(-c2ccccc2)nc(-c2ccccc2)n1.Fc1c(Cl)cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1Cl
InChIInChI=1S/C22H13Cl2FN2.C16H11ClN2.C12H14BCl2FO2/c23-17-11-16(12-18(24)21(17)25)20-13-19(14-7-3-1-4-8-14)26-22(27-20)15-9-5-2-6-10-15;17-15-11-14(12-7-3-1-4-8-12)18-16(19-15)13-9-5-2-6-10-13;1-11(2)12(3,4)18-13(17-11)7-5-8(14)10(16)9(15)6-7/h1-13H;1-11H;5-6H,1-4H3
InChIKeyAOGLVMMMAWJBMQ-UHFFFAOYSA-N
MW952.95 g/mol
LogP14.82
Rot. Bonds6

About 4-chloro-2,6-diphenylpyrimidine;4-(3,5-dichloro-4-fluorophenyl)-2,6-diphenylpyrimidine;2-(3,5-dichloro-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

4-chloro-2,6-diphenylpyrimidine;4-(3,5-dichloro-4-fluorophenyl)-2,6-diphenylpyrimidine;2-(3,5-dichloro-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 157178181) has the molecular formula C50H38BCl5F2N4O2 and a molecular weight of 952.95 g/mol. Its IUPAC name is 4-chloro-2,6-diphenylpyrimidine;4-(3,5-dichloro-4-fluorophenyl)-2,6-diphenylpyrimidine;2-(3,5-dichloro-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4-chloro-2,6-diphenylpyrimidine;4-(3,5-dichloro-4-fluorophenyl)-2,6-diphenylpyrimidine;2-(3,5-dichloro-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID157178181
Molecular FormulaC50H38BCl5F2N4O2
Molecular Weight952.95 g/mol
Exact Mass950.15
IUPAC Name4-chloro-2,6-diphenylpyrimidine;4-(3,5-dichloro-4-fluorophenyl)-2,6-diphenylpyrimidine;2-(3,5-dichloro-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(Cl)c(F)c(Cl)c2)OC1(C)C.Clc1cc(-c2ccccc2)nc(-c2ccccc2)n1.Fc1c(Cl)cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1Cl
InChIInChI=1S/C22H13Cl2FN2.C16H11ClN2.C12H14BCl2FO2/c23-17-11-16(12-18(24)21(17)25)20-13-19(14-7-3-1-4-8-14)26-22(27-20)15-9-5-2-6-10-15;17-15-11-14(12-7-3-1-4-8-12)18-16(19-15)13-9-5-2-6-10-13;1-11(2)12(3,4)18-13(17-11)7-5-8(14)10(16)9(15)6-7/h1-13H;1-11H;5-6H,1-4H3
InChIKeyAOGLVMMMAWJBMQ-UHFFFAOYSA-N
XLogP14.82
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.95
LogP ≤ 514.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-(4-Fluorophenyl)-2-(4-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 141762009
4-[4-Fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenylpyrimidine
CID 142549323
2-[2-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenylpyrimidine
CID 145766313
4-[2-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenylpyrimidine
CID 145766315
2-[4-Fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenylpyrimidine
CID 149048527
2-(7-Chloronaphthalen-2-yl)-9,9-difluorofluorene;4-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-2,6-diphenylpyrimidine;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
CID 157108146
2-(4-Chloronaphthalen-1-yl)-9,9-difluorofluorene;4-[4-(9,9-difluorofluoren-2-yl)naphthalen-1-yl]-2,6-diphenylpyrimidine;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
CID 158442215
2-Chloro-4,6-diphenylpyrimidine;2-[4-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-4,6-diphenylpyrimidine;4,4,5,5-tetramethyl-2-[4-[1,1,1-trifluoro-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]phenyl]-1,3,2-dioxaborolane
CID 160453245
4-Chloro-2,6-diphenylpyrimidine;4-[3-(2,6-diphenylpyrimidin-4-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-2,6-diphenylpyrimidine;2-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 161098357
2-Chloro-4,6-diphenylpyrimidine;4-chloro-2,6-diphenylpyrimidine;2-[3-(2,6-diphenylpyrimidin-4-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine;bis(2-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine);2-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 161851931
2-Chloro-4,6-diphenylpyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine;2-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162041426
2-(4-Tert-butylphenyl)-4-[4-[5-[4-[4-(4-tert-butylphenyl)-6-[5-(4,6-diphenylpyrimidin-2-yl)-2-fluorophenyl]-1,3,5-triazin-2-yl]phenyl]-2,5-dimethylhexan-2-yl]phenyl]-6-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 173785210

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,6-diphenylpyrimidine;4-(3,5-dichloro-4-fluorophenyl)-2,6-diphenylpyrimidine;2-(3,5-dichloro-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 4-chloro-2,6-diphenylpyrimidine;4-(3,5-dichloro-4-fluorophenyl)-2,6-diphenylpyrimidine;2-(3,5-dichloro-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 157178181) is 4-chloro-2,6-diphenylpyrimidine;4-(3,5-dichloro-4-fluorophenyl)-2,6-diphenylpyrimidine;2-(3,5-dichloro-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 4-chloro-2,6-diphenylpyrimidine;4-(3,5-dichloro-4-fluorophenyl)-2,6-diphenylpyrimidine;2-(3,5-dichloro-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 4-chloro-2,6-diphenylpyrimidine;4-(3,5-dichloro-4-fluorophenyl)-2,6-diphenylpyrimidine;2-(3,5-dichloro-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2cc(Cl)c(F)c(Cl)c2)OC1(C)C.Clc1cc(-c2ccccc2)nc(-c2ccccc2)n1.Fc1c(Cl)cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1Cl.
What is the InChIKey of 4-chloro-2,6-diphenylpyrimidine;4-(3,5-dichloro-4-fluorophenyl)-2,6-diphenylpyrimidine;2-(3,5-dichloro-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is AOGLVMMMAWJBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2FN2.C16H11ClN2.C12H14BCl2FO2/c23-17-11-16(12-18(24)21(17)25)20-13-19(14-7-3-1-4-8-14)26-22(27-20)15-9-5-2-6-10-15;17-15-11-14(12-7-3-1-4-8-12)18-16(19-15)13-9-5-2-6-10-13;1-11(2)12(3,4)18-13(17-11)7-5-8(14)10(16)9(15)6-7/h1-13H;1-11H;5-6H,1-4H3.
What are the key properties of 4-chloro-2,6-diphenylpyrimidine;4-(3,5-dichloro-4-fluorophenyl)-2,6-diphenylpyrimidine;2-(3,5-dichloro-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
4-chloro-2,6-diphenylpyrimidine;4-(3,5-dichloro-4-fluorophenyl)-2,6-diphenylpyrimidine;2-(3,5-dichloro-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 952.95 g/mol, XLogP of 14.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,6-diphenylpyrimidine;4-(3,5-dichloro-4-fluorophenyl)-2,6-diphenylpyrimidine;2-(3,5-dichloro-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 157178181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).