2-(4-octylphenyl)-5-[8-[2-(4-octylphenyl)pyrimidin-5-yl]oxyoctoxy]pyrimidine

C44H62N4O2 — CID 86002094

IUPAC2-(4-octylphenyl)-5-[8-[2-(4-octylphenyl)pyrimidin-5-yl]oxyoctoxy]pyrimidine
SMILESCCCCCCCCc1ccc(-c2ncc(OCCCCCCCCOc3cnc(-c4ccc(CCCCCCCC)cc4)nc3)cn2)cc1
InChIInChI=1S/C44H62N4O2/c1-3-5-7-9-13-17-21-37-23-27-39(28-24-37)43-45-33-41(34-46-43)49-31-19-15-11-12-16-20-32-50-42-35-47-44(48-36-42)40-29-25-38(26-30-40)22-18-14-10-8-6-4-2/h23-30,33-36H,3-22,31-32H2,1-2H3
InChIKeyQGUFFUHXUOJAAH-UHFFFAOYSA-N
MW679.01 g/mol
LogP12.20
Rot. Bonds27

About 2-(4-octylphenyl)-5-[8-[2-(4-octylphenyl)pyrimidin-5-yl]oxyoctoxy]pyrimidine

2-(4-octylphenyl)-5-[8-[2-(4-octylphenyl)pyrimidin-5-yl]oxyoctoxy]pyrimidine (PubChem CID 86002094) has the molecular formula C44H62N4O2 and a molecular weight of 679.01 g/mol. Its IUPAC name is 2-(4-octylphenyl)-5-[8-[2-(4-octylphenyl)pyrimidin-5-yl]oxyoctoxy]pyrimidine.

Molecular Properties

Compound Name2-(4-octylphenyl)-5-[8-[2-(4-octylphenyl)pyrimidin-5-yl]oxyoctoxy]pyrimidine
PubChem CID86002094
Molecular FormulaC44H62N4O2
Molecular Weight679.01 g/mol
Exact Mass678.49
IUPAC Name2-(4-octylphenyl)-5-[8-[2-(4-octylphenyl)pyrimidin-5-yl]oxyoctoxy]pyrimidine
SMILESCCCCCCCCc1ccc(-c2ncc(OCCCCCCCCOc3cnc(-c4ccc(CCCCCCCC)cc4)nc3)cn2)cc1
InChIInChI=1S/C44H62N4O2/c1-3-5-7-9-13-17-21-37-23-27-39(28-24-37)43-45-33-41(34-46-43)49-31-19-15-11-12-16-20-32-50-42-35-47-44(48-36-42)40-29-25-38(26-30-40)22-18-14-10-8-6-4-2/h23-30,33-36H,3-22,31-32H2,1-2H3
InChIKeyQGUFFUHXUOJAAH-UHFFFAOYSA-N
XLogP12.20
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.01
LogP ≤ 512.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-decylphenyl)-5-dodecoxypyrimidine
CID 14533413
5-tridecoxy-2-(4-tridecylphenyl)pyrimidine
CID 19863107
5-dodecoxy-2-(4-hexylphenyl)pyrimidine
CID 14533375
2-(4-dodecylphenyl)-5-heptoxypyrimidine
CID 19863100
5-tetradecoxy-2-(4-tridecylphenyl)pyrimidine
CID 19863112
2-(4-hexylphenyl)-5-undecoxypyrimidine
CID 14533374
5-dodecoxy-2-(4-dodecylphenyl)pyrimidine
CID 19863139
5-heptoxy-2-(4-pentylphenyl)pyrimidine
CID 19840016
2-[4-(9-methyldecyl)phenyl]-5-undecoxypyrimidine
CID 139625203
2-(4-heptylphenyl)-5-[(4-hexylphenyl)methoxy]pyrimidine
CID 19992759
5-[(8S)-8-methyldecoxy]-2-[4-(4-nonylphenyl)phenyl]pyrimidine
CID 54351255
5-decoxy-2-[4-(6-fluoroheptyl)phenyl]pyrimidine
CID 22358436

Frequently Asked Questions

What is the IUPAC name of 2-(4-octylphenyl)-5-[8-[2-(4-octylphenyl)pyrimidin-5-yl]oxyoctoxy]pyrimidine?
The IUPAC name of 2-(4-octylphenyl)-5-[8-[2-(4-octylphenyl)pyrimidin-5-yl]oxyoctoxy]pyrimidine (CID 86002094) is 2-(4-octylphenyl)-5-[8-[2-(4-octylphenyl)pyrimidin-5-yl]oxyoctoxy]pyrimidine.
What is the SMILES notation for 2-(4-octylphenyl)-5-[8-[2-(4-octylphenyl)pyrimidin-5-yl]oxyoctoxy]pyrimidine?
The canonical SMILES for 2-(4-octylphenyl)-5-[8-[2-(4-octylphenyl)pyrimidin-5-yl]oxyoctoxy]pyrimidine is CCCCCCCCc1ccc(-c2ncc(OCCCCCCCCOc3cnc(-c4ccc(CCCCCCCC)cc4)nc3)cn2)cc1.
What is the InChIKey of 2-(4-octylphenyl)-5-[8-[2-(4-octylphenyl)pyrimidin-5-yl]oxyoctoxy]pyrimidine?
The InChIKey is QGUFFUHXUOJAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H62N4O2/c1-3-5-7-9-13-17-21-37-23-27-39(28-24-37)43-45-33-41(34-46-43)49-31-19-15-11-12-16-20-32-50-42-35-47-44(48-36-42)40-29-25-38(26-30-40)22-18-14-10-8-6-4-2/h23-30,33-36H,3-22,31-32H2,1-2H3.
What are the key properties of 2-(4-octylphenyl)-5-[8-[2-(4-octylphenyl)pyrimidin-5-yl]oxyoctoxy]pyrimidine?
2-(4-octylphenyl)-5-[8-[2-(4-octylphenyl)pyrimidin-5-yl]oxyoctoxy]pyrimidine has a molecular weight of 679.01 g/mol, XLogP of 12.20, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-octylphenyl)-5-[8-[2-(4-octylphenyl)pyrimidin-5-yl]oxyoctoxy]pyrimidine is sourced from PubChem (CID 86002094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).