2-[4-(4-hexylphenyl)phenyl]-5-octylpyrimidine

C30H40N2 — CID 14178029

IUPAC2-[4-(4-hexylphenyl)phenyl]-5-octylpyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(-c3ccc(CCCCCC)cc3)cc2)nc1
InChIInChI=1S/C30H40N2/c1-3-5-7-9-10-12-14-26-23-31-30(32-24-26)29-21-19-28(20-22-29)27-17-15-25(16-18-27)13-11-8-6-4-2/h15-24H,3-14H2,1-2H3
InChIKeyOWHQSTOLAXMQRC-UHFFFAOYSA-N
MW428.66 g/mol
LogP8.84
Rot. Bonds14

About 2-[4-(4-hexylphenyl)phenyl]-5-octylpyrimidine

2-[4-(4-hexylphenyl)phenyl]-5-octylpyrimidine (PubChem CID 14178029) has the molecular formula C30H40N2 and a molecular weight of 428.66 g/mol. Its IUPAC name is 2-[4-(4-hexylphenyl)phenyl]-5-octylpyrimidine.

Molecular Properties

Compound Name2-[4-(4-hexylphenyl)phenyl]-5-octylpyrimidine
PubChem CID14178029
Molecular FormulaC30H40N2
Molecular Weight428.66 g/mol
Exact Mass428.32
IUPAC Name2-[4-(4-hexylphenyl)phenyl]-5-octylpyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(-c3ccc(CCCCCC)cc3)cc2)nc1
InChIInChI=1S/C30H40N2/c1-3-5-7-9-10-12-14-26-23-31-30(32-24-26)29-21-19-28(20-22-29)27-17-15-25(16-18-27)13-11-8-6-4-2/h15-24H,3-14H2,1-2H3
InChIKeyOWHQSTOLAXMQRC-UHFFFAOYSA-N
XLogP8.84
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.66
LogP ≤ 58.84
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-heptyl-2-(4-tridecylphenyl)pyrimidine
CID 139803426
2-(4-dodecylphenyl)-5-pentadecylpyrimidine
CID 139803541
5-hexyl-2-(4-nonylphenyl)pyrimidine
CID 14227569
5-tetradecyl-2-(4-tridecylphenyl)pyrimidine
CID 139803490
5-dodecyl-2-(4-hexylphenyl)pyrimidine
CID 139803450
2-(4-decylphenyl)-5-pentadecylpyrimidine
CID 139803474
5-octyl-2-(4-octylphenyl)pyrimidine
CID 18544772
5-heptyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyrimidine
CID 19992784
5-hexyl-2-[4-(4-methylphenyl)phenyl]pyrimidine
CID 22090391
5-butyl-2-(4-butylphenyl)pyrimidine
CID 614558
5-pentadecyl-2-(4-phenylphenyl)pyrimidine
CID 140591488
5-hexyl-2-(4-phenylphenyl)pyrimidine
CID 21393178

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-hexylphenyl)phenyl]-5-octylpyrimidine?
The IUPAC name of 2-[4-(4-hexylphenyl)phenyl]-5-octylpyrimidine (CID 14178029) is 2-[4-(4-hexylphenyl)phenyl]-5-octylpyrimidine.
What is the SMILES notation for 2-[4-(4-hexylphenyl)phenyl]-5-octylpyrimidine?
The canonical SMILES for 2-[4-(4-hexylphenyl)phenyl]-5-octylpyrimidine is CCCCCCCCc1cnc(-c2ccc(-c3ccc(CCCCCC)cc3)cc2)nc1.
What is the InChIKey of 2-[4-(4-hexylphenyl)phenyl]-5-octylpyrimidine?
The InChIKey is OWHQSTOLAXMQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2/c1-3-5-7-9-10-12-14-26-23-31-30(32-24-26)29-21-19-28(20-22-29)27-17-15-25(16-18-27)13-11-8-6-4-2/h15-24H,3-14H2,1-2H3.
What are the key properties of 2-[4-(4-hexylphenyl)phenyl]-5-octylpyrimidine?
2-[4-(4-hexylphenyl)phenyl]-5-octylpyrimidine has a molecular weight of 428.66 g/mol, XLogP of 8.84, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-hexylphenyl)phenyl]-5-octylpyrimidine is sourced from PubChem (CID 14178029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).