2-[4-(4-heptylphenyl)phenyl]-5-hexylpyrimidine

C29H38N2 — CID 634413

IUPAC2-[4-(4-heptylphenyl)phenyl]-5-hexylpyrimidine
SMILESCCCCCCCc1ccc(-c2ccc(-c3ncc(CCCCCC)cn3)cc2)cc1
InChIInChI=1S/C29H38N2/c1-3-5-7-9-11-12-24-14-16-26(17-15-24)27-18-20-28(21-19-27)29-30-22-25(23-31-29)13-10-8-6-4-2/h14-23H,3-13H2,1-2H3
InChIKeyMBHGALQIQUJELF-UHFFFAOYSA-N
MW414.64 g/mol
LogP8.45
Rot. Bonds13

About 2-[4-(4-heptylphenyl)phenyl]-5-hexylpyrimidine

2-[4-(4-heptylphenyl)phenyl]-5-hexylpyrimidine (PubChem CID 634413) has the molecular formula C29H38N2 and a molecular weight of 414.64 g/mol. Its IUPAC name is 2-[4-(4-heptylphenyl)phenyl]-5-hexylpyrimidine.

Molecular Properties

Compound Name2-[4-(4-heptylphenyl)phenyl]-5-hexylpyrimidine
PubChem CID634413
Molecular FormulaC29H38N2
Molecular Weight414.64 g/mol
Exact Mass414.30
IUPAC Name2-[4-(4-heptylphenyl)phenyl]-5-hexylpyrimidine
SMILESCCCCCCCc1ccc(-c2ccc(-c3ncc(CCCCCC)cn3)cc2)cc1
InChIInChI=1S/C29H38N2/c1-3-5-7-9-11-12-24-14-16-26(17-15-24)27-18-20-28(21-19-27)29-30-22-25(23-31-29)13-10-8-6-4-2/h14-23H,3-13H2,1-2H3
InChIKeyMBHGALQIQUJELF-UHFFFAOYSA-N
XLogP8.45
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.64
LogP ≤ 58.45
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-heptylphenyl)phenyl]-5-hexylpyrimidine?
The IUPAC name of 2-[4-(4-heptylphenyl)phenyl]-5-hexylpyrimidine (CID 634413) is 2-[4-(4-heptylphenyl)phenyl]-5-hexylpyrimidine.
What is the SMILES notation for 2-[4-(4-heptylphenyl)phenyl]-5-hexylpyrimidine?
The canonical SMILES for 2-[4-(4-heptylphenyl)phenyl]-5-hexylpyrimidine is CCCCCCCc1ccc(-c2ccc(-c3ncc(CCCCCC)cn3)cc2)cc1.
What is the InChIKey of 2-[4-(4-heptylphenyl)phenyl]-5-hexylpyrimidine?
The InChIKey is MBHGALQIQUJELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2/c1-3-5-7-9-11-12-24-14-16-26(17-15-24)27-18-20-28(21-19-27)29-30-22-25(23-31-29)13-10-8-6-4-2/h14-23H,3-13H2,1-2H3.
What are the key properties of 2-[4-(4-heptylphenyl)phenyl]-5-hexylpyrimidine?
2-[4-(4-heptylphenyl)phenyl]-5-hexylpyrimidine has a molecular weight of 414.64 g/mol, XLogP of 8.45, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-heptylphenyl)phenyl]-5-hexylpyrimidine is sourced from PubChem (CID 634413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).