2-[4-[4-(4-pentylcyclohexyl)but-3-enyl]phenyl]-5-undecylpyrimidine

C36H56N2 — CID 54049130

IUPAC2-[4-[4-(4-pentylcyclohexyl)but-3-enyl]phenyl]-5-undecylpyrimidine
SMILESCCCCCCCCCCCc1cnc(-c2ccc(CCC=CC3CCC(CCCCC)CC3)cc2)nc1
InChIInChI=1S/C36H56N2/c1-3-5-7-8-9-10-11-12-14-20-34-29-37-36(38-30-34)35-27-25-33(26-28-35)19-16-15-18-32-23-21-31(22-24-32)17-13-6-4-2/h15,18,25-32H,3-14,16-17,19-24H2,1-2H3
InChIKeyLRQQPLGDNYQXCH-UHFFFAOYSA-N
MW516.86 g/mol
LogP11.09
Rot. Bonds19

About 2-[4-[4-(4-pentylcyclohexyl)but-3-enyl]phenyl]-5-undecylpyrimidine

2-[4-[4-(4-pentylcyclohexyl)but-3-enyl]phenyl]-5-undecylpyrimidine (PubChem CID 54049130) has the molecular formula C36H56N2 and a molecular weight of 516.86 g/mol. Its IUPAC name is 2-[4-[4-(4-pentylcyclohexyl)but-3-enyl]phenyl]-5-undecylpyrimidine.

Molecular Properties

Compound Name2-[4-[4-(4-pentylcyclohexyl)but-3-enyl]phenyl]-5-undecylpyrimidine
PubChem CID54049130
Molecular FormulaC36H56N2
Molecular Weight516.86 g/mol
Exact Mass516.44
IUPAC Name2-[4-[4-(4-pentylcyclohexyl)but-3-enyl]phenyl]-5-undecylpyrimidine
SMILESCCCCCCCCCCCc1cnc(-c2ccc(CCC=CC3CCC(CCCCC)CC3)cc2)nc1
InChIInChI=1S/C36H56N2/c1-3-5-7-8-9-10-11-12-14-20-34-29-37-36(38-30-34)35-27-25-33(26-28-35)19-16-15-18-32-23-21-31(22-24-32)17-13-6-4-2/h15,18,25-32H,3-14,16-17,19-24H2,1-2H3
InChIKeyLRQQPLGDNYQXCH-UHFFFAOYSA-N
XLogP11.09
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.86
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-octyl-2-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]pyrimidine
CID 67785856
5-hexyl-2-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]pyridine
CID 67786870
5-nonyl-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidine
CID 19839661
2-(4-heptylphenyl)-5-[2-(4-nonylcyclohexyl)ethyl]pyrimidine
CID 54214965
5-[2-(4-ethylcyclohexyl)ethyl]-2-(4-nonylphenyl)pyrimidine
CID 54448604
5-pentyl-2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]pyrimidine
CID 19839743
1-hexoxy-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 67786797
1-iodo-4-[4-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 54022036
1-fluoro-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 67786063
1-chloro-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 67787226
2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-5-nonylpyrimidine
CID 19739016
2-[4-[3-(4-hexylcyclohexyl)propoxy]phenyl]-5-pentylpyrimidine
CID 19738955

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-pentylcyclohexyl)but-3-enyl]phenyl]-5-undecylpyrimidine?
The IUPAC name of 2-[4-[4-(4-pentylcyclohexyl)but-3-enyl]phenyl]-5-undecylpyrimidine (CID 54049130) is 2-[4-[4-(4-pentylcyclohexyl)but-3-enyl]phenyl]-5-undecylpyrimidine.
What is the SMILES notation for 2-[4-[4-(4-pentylcyclohexyl)but-3-enyl]phenyl]-5-undecylpyrimidine?
The canonical SMILES for 2-[4-[4-(4-pentylcyclohexyl)but-3-enyl]phenyl]-5-undecylpyrimidine is CCCCCCCCCCCc1cnc(-c2ccc(CCC=CC3CCC(CCCCC)CC3)cc2)nc1.
What is the InChIKey of 2-[4-[4-(4-pentylcyclohexyl)but-3-enyl]phenyl]-5-undecylpyrimidine?
The InChIKey is LRQQPLGDNYQXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56N2/c1-3-5-7-8-9-10-11-12-14-20-34-29-37-36(38-30-34)35-27-25-33(26-28-35)19-16-15-18-32-23-21-31(22-24-32)17-13-6-4-2/h15,18,25-32H,3-14,16-17,19-24H2,1-2H3.
What are the key properties of 2-[4-[4-(4-pentylcyclohexyl)but-3-enyl]phenyl]-5-undecylpyrimidine?
2-[4-[4-(4-pentylcyclohexyl)but-3-enyl]phenyl]-5-undecylpyrimidine has a molecular weight of 516.86 g/mol, XLogP of 11.09, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-pentylcyclohexyl)but-3-enyl]phenyl]-5-undecylpyrimidine is sourced from PubChem (CID 54049130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).