4-[3-[3-(3-butan-2-ylphenyl)phenyl]phenyl]-2-[3-(3,5-dimethylphenyl)phenyl]-6-phenylpyrimidine

C46H40N2 — CID 59552748

IUPAC4-[3-[3-(3-butan-2-ylphenyl)phenyl]phenyl]-2-[3-(3,5-dimethylphenyl)phenyl]-6-phenylpyrimidine
SMILESCCC(C)c1cccc(-c2cccc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5cccc(-c6cc(C)cc(C)c6)c5)n4)c3)c2)c1
InChIInChI=1S/C46H40N2/c1-5-33(4)35-15-9-16-36(26-35)37-17-10-18-38(27-37)39-19-11-21-41(28-39)45-30-44(34-13-7-6-8-14-34)47-46(48-45)42-22-12-20-40(29-42)43-24-31(2)23-32(3)25-43/h6-30,33H,5H2,1-4H3
InChIKeyNADMNIJQKRHPMD-UHFFFAOYSA-N
MW620.84 g/mol
LogP12.61
Rot. Bonds8

About 4-[3-[3-(3-butan-2-ylphenyl)phenyl]phenyl]-2-[3-(3,5-dimethylphenyl)phenyl]-6-phenylpyrimidine

4-[3-[3-(3-butan-2-ylphenyl)phenyl]phenyl]-2-[3-(3,5-dimethylphenyl)phenyl]-6-phenylpyrimidine (PubChem CID 59552748) has the molecular formula C46H40N2 and a molecular weight of 620.84 g/mol. Its IUPAC name is 4-[3-[3-(3-butan-2-ylphenyl)phenyl]phenyl]-2-[3-(3,5-dimethylphenyl)phenyl]-6-phenylpyrimidine.

Molecular Properties

Compound Name4-[3-[3-(3-butan-2-ylphenyl)phenyl]phenyl]-2-[3-(3,5-dimethylphenyl)phenyl]-6-phenylpyrimidine
PubChem CID59552748
Molecular FormulaC46H40N2
Molecular Weight620.84 g/mol
Exact Mass620.32
IUPAC Name4-[3-[3-(3-butan-2-ylphenyl)phenyl]phenyl]-2-[3-(3,5-dimethylphenyl)phenyl]-6-phenylpyrimidine
SMILESCCC(C)c1cccc(-c2cccc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5cccc(-c6cc(C)cc(C)c6)c5)n4)c3)c2)c1
InChIInChI=1S/C46H40N2/c1-5-33(4)35-15-9-16-36(26-35)37-17-10-18-38(27-37)39-19-11-21-41(28-39)45-30-44(34-13-7-6-8-14-34)47-46(48-45)42-22-12-20-40(29-42)43-24-31(2)23-32(3)25-43/h6-30,33H,5H2,1-4H3
InChIKeyNADMNIJQKRHPMD-UHFFFAOYSA-N
XLogP12.61
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.84
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-[3-(3-butan-2-ylphenyl)phenyl]phenyl]-2-[3-(3,5-dimethylphenyl)phenyl]-6-phenylpyrimidine;4-[3-(3,5-dimethylphenyl)phenyl]-6-[3-[3-(3-methylphenyl)phenyl]phenyl]-2-phenylpyrimidine
CID 91096152
4-[3-(3,5-dimethylphenyl)phenyl]-2-[3-[3-(3,5-dimethylphenyl)phenyl]phenyl]-6-phenylpyrimidine
CID 59552862
4-[3-[3-(3-butan-2-ylphenyl)phenyl]phenyl]-2-[3-(3,5-dimethylphenyl)phenyl]-6-phenylpyrimidine;4-[3-(3,5-dimethylphenyl)phenyl]-6-[3-[3-(3-methylphenyl)phenyl]phenyl]-2-phenylpyrimidine;2-[3-[3-(3,5-dimethylphenyl)phenyl]phenyl]-4-[3-(2-methylphenyl)phenyl]-6-phenylpyrimidine;2-[3-[3-(3,5-dimethylphenyl)phenyl]phenyl]-4-[3-(4-methylphenyl)phenyl]-6-phenylpyrimidine;4-[2-[3-(3,5-dimethylphenyl)phenyl]phenyl]-5-[3-(2-methylphenyl)phenyl]-2-phenylpyrimidine;4-[3-[3-(3,5-dimethylphenyl)phenyl]phenyl]-2-[3-(4-methylphenyl)phenyl]-6-phenylpyrimidine
CID 160924050
2-[3-(3-methylphenyl)phenyl]-4,6-diphenylpyrimidine
CID 121315996
4-(4-methylphenyl)-2-[3-(4-methylphenyl)phenyl]-6-phenylpyrimidine
CID 118345386
4-(3,5-dimethylphenyl)-16-[3-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene
CID 176758787
2-(4-methylphenyl)-4,6-diphenylpyrimidine;4-(4-methylphenyl)-2,6-diphenylpyrimidine;2-[3-(3-methylphenyl)phenyl]-4,6-diphenylpyridine;4-[3-(3-methylphenyl)phenyl]-2,6-diphenylpyridine;2-[3-(3-methylphenyl)phenyl]-4,6-diphenylpyrimidine;4-[3-(3-methylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 159145948
2-(4-methylphenyl)-4-phenyl-6-(3-phenylphenyl)pyrimidine
CID 129023209
2,4-bis(3-phenylphenyl)-6-[3-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine
CID 154614371
5-butan-2-yl-2-(3-phenylphenyl)pyrimidine
CID 140847521
2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-diphenylpyrimidine
CID 141329081
ethane;4-(3-methylphenyl)-2,6-diphenylpyrimidine
CID 144569166

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(3-butan-2-ylphenyl)phenyl]phenyl]-2-[3-(3,5-dimethylphenyl)phenyl]-6-phenylpyrimidine?
The IUPAC name of 4-[3-[3-(3-butan-2-ylphenyl)phenyl]phenyl]-2-[3-(3,5-dimethylphenyl)phenyl]-6-phenylpyrimidine (CID 59552748) is 4-[3-[3-(3-butan-2-ylphenyl)phenyl]phenyl]-2-[3-(3,5-dimethylphenyl)phenyl]-6-phenylpyrimidine.
What is the SMILES notation for 4-[3-[3-(3-butan-2-ylphenyl)phenyl]phenyl]-2-[3-(3,5-dimethylphenyl)phenyl]-6-phenylpyrimidine?
The canonical SMILES for 4-[3-[3-(3-butan-2-ylphenyl)phenyl]phenyl]-2-[3-(3,5-dimethylphenyl)phenyl]-6-phenylpyrimidine is CCC(C)c1cccc(-c2cccc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5cccc(-c6cc(C)cc(C)c6)c5)n4)c3)c2)c1.
What is the InChIKey of 4-[3-[3-(3-butan-2-ylphenyl)phenyl]phenyl]-2-[3-(3,5-dimethylphenyl)phenyl]-6-phenylpyrimidine?
The InChIKey is NADMNIJQKRHPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40N2/c1-5-33(4)35-15-9-16-36(26-35)37-17-10-18-38(27-37)39-19-11-21-41(28-39)45-30-44(34-13-7-6-8-14-34)47-46(48-45)42-22-12-20-40(29-42)43-24-31(2)23-32(3)25-43/h6-30,33H,5H2,1-4H3.
What are the key properties of 4-[3-[3-(3-butan-2-ylphenyl)phenyl]phenyl]-2-[3-(3,5-dimethylphenyl)phenyl]-6-phenylpyrimidine?
4-[3-[3-(3-butan-2-ylphenyl)phenyl]phenyl]-2-[3-(3,5-dimethylphenyl)phenyl]-6-phenylpyrimidine has a molecular weight of 620.84 g/mol, XLogP of 12.61, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(3-butan-2-ylphenyl)phenyl]phenyl]-2-[3-(3,5-dimethylphenyl)phenyl]-6-phenylpyrimidine is sourced from PubChem (CID 59552748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).