5-octyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine

C38H54N2O — CID 57023746

IUPAC5-octyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(-c3ccc(OCCCC4CCCCC4CCCCC)cc3)cc2)nc1
InChIInChI=1S/C38H54N2O/c1-3-5-7-8-9-11-15-31-29-39-38(40-30-31)36-22-20-34(21-23-36)35-24-26-37(27-25-35)41-28-14-19-33-18-13-12-17-32(33)16-10-6-4-2/h20-27,29-30,32-33H,3-19,28H2,1-2H3
InChIKeyIHZPUHPPGLIABH-UHFFFAOYSA-N
MW554.86 g/mol
LogP11.26
Rot. Bonds18

About 5-octyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine

5-octyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine (PubChem CID 57023746) has the molecular formula C38H54N2O and a molecular weight of 554.86 g/mol. Its IUPAC name is 5-octyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine.

Molecular Properties

Compound Name5-octyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine
PubChem CID57023746
Molecular FormulaC38H54N2O
Molecular Weight554.86 g/mol
Exact Mass554.42
IUPAC Name5-octyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(-c3ccc(OCCCC4CCCCC4CCCCC)cc3)cc2)nc1
InChIInChI=1S/C38H54N2O/c1-3-5-7-8-9-11-15-31-29-39-38(40-30-31)36-22-20-34(21-23-36)35-24-26-37(27-25-35)41-28-14-19-33-18-13-12-17-32(33)16-10-6-4-2/h20-27,29-30,32-33H,3-19,28H2,1-2H3
InChIKeyIHZPUHPPGLIABH-UHFFFAOYSA-N
XLogP11.26
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.86
LogP ≤ 511.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-decyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine
CID 57176671
2-[4-[3-(2-hexylcyclohexyl)propoxy]phenyl]-5-nonylpyrimidine
CID 57278648
2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-5-octylpyrimidine
CID 57153307
2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-5-hexylpyrimidine
CID 57321967
2-[4-[3-(2-decylcyclohexyl)propoxy]phenyl]-5-hexylpyrimidine
CID 57165509
2-[4-[3-(2-butylcyclohexyl)propoxy]phenyl]-5-decylpyrimidine
CID 57144651
5-butyl-2-[4-[3-(2-nonylcyclohexyl)propoxy]phenyl]pyrimidine
CID 57307453
2-[4-[3-(2-methylcyclohexyl)propoxy]phenyl]-5-octylpyrimidine
CID 57230204
5-ethyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine
CID 57109759
2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-5-nonylpyrimidine
CID 19739016
5-pentyl-2-[4-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine
CID 19739120
2-[4-[3-(4-hexylcyclohexyl)propoxy]phenyl]-5-pentylpyrimidine
CID 19738955

Frequently Asked Questions

What is the IUPAC name of 5-octyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine?
The IUPAC name of 5-octyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine (CID 57023746) is 5-octyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine.
What is the SMILES notation for 5-octyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine?
The canonical SMILES for 5-octyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine is CCCCCCCCc1cnc(-c2ccc(-c3ccc(OCCCC4CCCCC4CCCCC)cc3)cc2)nc1.
What is the InChIKey of 5-octyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine?
The InChIKey is IHZPUHPPGLIABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54N2O/c1-3-5-7-8-9-11-15-31-29-39-38(40-30-31)36-22-20-34(21-23-36)35-24-26-37(27-25-35)41-28-14-19-33-18-13-12-17-32(33)16-10-6-4-2/h20-27,29-30,32-33H,3-19,28H2,1-2H3.
What are the key properties of 5-octyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine?
5-octyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine has a molecular weight of 554.86 g/mol, XLogP of 11.26, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine is sourced from PubChem (CID 57023746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).