5-[3,5-bis[3-(4-methylphenyl)phenyl]phenyl]-2-octylpyrimidine

C44H44N2 — CID 59194506

IUPAC5-[3,5-bis[3-(4-methylphenyl)phenyl]phenyl]-2-octylpyrimidine
SMILESCCCCCCCCc1ncc(-c2cc(-c3cccc(-c4ccc(C)cc4)c3)cc(-c3cccc(-c4ccc(C)cc4)c3)c2)cn1
InChIInChI=1S/C44H44N2/c1-4-5-6-7-8-9-16-44-45-30-43(31-46-44)42-28-40(38-14-10-12-36(25-38)34-21-17-32(2)18-22-34)27-41(29-42)39-15-11-13-37(26-39)35-23-19-33(3)20-24-35/h10-15,17-31H,4-9,16H2,1-3H3
InChIKeyHBMFVVJWAYRJIW-UHFFFAOYSA-N
MW600.85 g/mol
LogP12.33
Rot. Bonds12

About 5-[3,5-bis[3-(4-methylphenyl)phenyl]phenyl]-2-octylpyrimidine

5-[3,5-bis[3-(4-methylphenyl)phenyl]phenyl]-2-octylpyrimidine (PubChem CID 59194506) has the molecular formula C44H44N2 and a molecular weight of 600.85 g/mol. Its IUPAC name is 5-[3,5-bis[3-(4-methylphenyl)phenyl]phenyl]-2-octylpyrimidine.

Molecular Properties

Compound Name5-[3,5-bis[3-(4-methylphenyl)phenyl]phenyl]-2-octylpyrimidine
PubChem CID59194506
Molecular FormulaC44H44N2
Molecular Weight600.85 g/mol
Exact Mass600.35
IUPAC Name5-[3,5-bis[3-(4-methylphenyl)phenyl]phenyl]-2-octylpyrimidine
SMILESCCCCCCCCc1ncc(-c2cc(-c3cccc(-c4ccc(C)cc4)c3)cc(-c3cccc(-c4ccc(C)cc4)c3)c2)cn1
InChIInChI=1S/C44H44N2/c1-4-5-6-7-8-9-16-44-45-30-43(31-46-44)42-28-40(38-14-10-12-36(25-38)34-21-17-32(2)18-22-34)27-41(29-42)39-15-11-13-37(26-39)35-23-19-33(3)20-24-35/h10-15,17-31H,4-9,16H2,1-3H3
InChIKeyHBMFVVJWAYRJIW-UHFFFAOYSA-N
XLogP12.33
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.85
LogP ≤ 512.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(3-fluoro-4-heptylphenyl)-2-heptylpyrimidine
CID 19008446
2-heptyl-5-[4-(5-heptylpyrimidin-2-yl)phenyl]pyrimidine
CID 102295566
2-[3,5-bis[3-(3-methylphenyl)phenyl]phenyl]-4,6-diphenylpyrimidine;4-[3,5-bis[3-(3-methylphenyl)phenyl]phenyl]-2,6-diphenylpyrimidine;4-[3,5-bis[3-(4-methylphenyl)phenyl]phenyl]-2,6-diphenylpyrimidine;2-[3,5-bis[3-(4-methylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;5-[3,5-bis[3-(4-methylphenyl)phenyl]phenyl]-2-octylpyrimidine;4-[3,5-bis[3-(2-methylphenyl)phenyl]phenyl]-2-phenyl-6-pyridin-2-ylpyrimidine;2-[3,5-bis[3-(3-methylphenyl)phenyl]phenyl]-5-phenylpyrimidine;4-[3-(3-methylphenyl)phenyl]-6-[3-[3-(3-methylphenyl)phenyl]phenyl]-2-phenylpyrimidine
CID 159501503
1,3-bis[4-[2-(4-hexylphenyl)ethyl]phenyl]benzene
CID 58085021
1,3-bis[4-[2-[4-(4-hexylphenyl)phenyl]ethyl]phenyl]benzene
CID 58085049
1-[3-[4-[4-[3-(3,5-dimethylphenyl)phenyl]phenyl]-3-heptylphenyl]phenyl]-3,5-dimethylbenzene
CID 59546699
2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-5-decylpyrimidine
CID 140591528
2-[3-(4-butylphenyl)phenyl]-5-methylpyridine
CID 140633723
2-[3-(3,5-diphenylphenyl)phenyl]-5-octylpyridine
CID 140867035
5-hexyl-2-[4-(4-methylphenyl)phenyl]pyrimidine
CID 22090391
butyl-[4-[2-[2-[4-[butyl(dimethyl)silyl]butyl]-4-(2-octylpyrimidin-5-yl)phenoxy]-5-(2-octylpyrimidin-5-yl)phenyl]butyl]-dimethylsilane
CID 67827040
5-(4-decoxyphenyl)-2-[5-(2-ethoxyethoxy)pentyl]pyrimidine
CID 139657337

Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis[3-(4-methylphenyl)phenyl]phenyl]-2-octylpyrimidine?
The IUPAC name of 5-[3,5-bis[3-(4-methylphenyl)phenyl]phenyl]-2-octylpyrimidine (CID 59194506) is 5-[3,5-bis[3-(4-methylphenyl)phenyl]phenyl]-2-octylpyrimidine.
What is the SMILES notation for 5-[3,5-bis[3-(4-methylphenyl)phenyl]phenyl]-2-octylpyrimidine?
The canonical SMILES for 5-[3,5-bis[3-(4-methylphenyl)phenyl]phenyl]-2-octylpyrimidine is CCCCCCCCc1ncc(-c2cc(-c3cccc(-c4ccc(C)cc4)c3)cc(-c3cccc(-c4ccc(C)cc4)c3)c2)cn1.
What is the InChIKey of 5-[3,5-bis[3-(4-methylphenyl)phenyl]phenyl]-2-octylpyrimidine?
The InChIKey is HBMFVVJWAYRJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N2/c1-4-5-6-7-8-9-16-44-45-30-43(31-46-44)42-28-40(38-14-10-12-36(25-38)34-21-17-32(2)18-22-34)27-41(29-42)39-15-11-13-37(26-39)35-23-19-33(3)20-24-35/h10-15,17-31H,4-9,16H2,1-3H3.
What are the key properties of 5-[3,5-bis[3-(4-methylphenyl)phenyl]phenyl]-2-octylpyrimidine?
5-[3,5-bis[3-(4-methylphenyl)phenyl]phenyl]-2-octylpyrimidine has a molecular weight of 600.85 g/mol, XLogP of 12.33, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis[3-(4-methylphenyl)phenyl]phenyl]-2-octylpyrimidine is sourced from PubChem (CID 59194506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).