2-[4-[[4-(2-methylbutoxy)phenyl]-[[4-(2-methylbutoxy)phenyl]-[4-(5-nonylpyrimidin-2-yl)phenyl]methoxy]methyl]phenyl]-5-nonylpyrimidine

C62H82N4O3 — CID 88523237

IUPAC2-[4-[[4-(2-methylbutoxy)phenyl]-[[4-(2-methylbutoxy)phenyl]-[4-(5-nonylpyrimidin-2-yl)phenyl]methoxy]methyl]phenyl]-5-nonylpyrimidine
SMILESCCCCCCCCCc1cnc(-c2ccc(C(OC(c3ccc(OCC(C)CC)cc3)c3ccc(-c4ncc(CCCCCCCCC)cn4)cc3)c3ccc(OCC(C)CC)cc3)cc2)nc1
InChIInChI=1S/C62H82N4O3/c1-7-11-13-15-17-19-21-23-49-41-63-61(64-42-49)55-29-25-51(26-30-55)59(53-33-37-57(38-34-53)67-45-47(5)9-3)69-60(54-35-39-58(40-36-54)68-46-48(6)10-4)52-27-31-56(32-28-52)62-65-43-50(44-66-62)24-22-20-18-16-14-12-8-2/h25-44,47-48,59-60H,7-24,45-46H2,1-6H3
InChIKeySAZKGEINFHTBNL-UHFFFAOYSA-N
MW931.36 g/mol
LogP16.93
Rot. Bonds32

About 2-[4-[[4-(2-methylbutoxy)phenyl]-[[4-(2-methylbutoxy)phenyl]-[4-(5-nonylpyrimidin-2-yl)phenyl]methoxy]methyl]phenyl]-5-nonylpyrimidine

2-[4-[[4-(2-methylbutoxy)phenyl]-[[4-(2-methylbutoxy)phenyl]-[4-(5-nonylpyrimidin-2-yl)phenyl]methoxy]methyl]phenyl]-5-nonylpyrimidine (PubChem CID 88523237) has the molecular formula C62H82N4O3 and a molecular weight of 931.36 g/mol. Its IUPAC name is 2-[4-[[4-(2-methylbutoxy)phenyl]-[[4-(2-methylbutoxy)phenyl]-[4-(5-nonylpyrimidin-2-yl)phenyl]methoxy]methyl]phenyl]-5-nonylpyrimidine.

Molecular Properties

Compound Name2-[4-[[4-(2-methylbutoxy)phenyl]-[[4-(2-methylbutoxy)phenyl]-[4-(5-nonylpyrimidin-2-yl)phenyl]methoxy]methyl]phenyl]-5-nonylpyrimidine
PubChem CID88523237
Molecular FormulaC62H82N4O3
Molecular Weight931.36 g/mol
Exact Mass930.64
IUPAC Name2-[4-[[4-(2-methylbutoxy)phenyl]-[[4-(2-methylbutoxy)phenyl]-[4-(5-nonylpyrimidin-2-yl)phenyl]methoxy]methyl]phenyl]-5-nonylpyrimidine
SMILESCCCCCCCCCc1cnc(-c2ccc(C(OC(c3ccc(OCC(C)CC)cc3)c3ccc(-c4ncc(CCCCCCCCC)cn4)cc3)c3ccc(OCC(C)CC)cc3)cc2)nc1
InChIInChI=1S/C62H82N4O3/c1-7-11-13-15-17-19-21-23-49-41-63-61(64-42-49)55-29-25-51(26-30-55)59(53-33-37-57(38-34-53)67-45-47(5)9-3)69-60(54-35-39-58(40-36-54)68-46-48(6)10-4)52-27-31-56(32-28-52)62-65-43-50(44-66-62)24-22-20-18-16-14-12-8-2/h25-44,47-48,59-60H,7-24,45-46H2,1-6H3
InChIKeySAZKGEINFHTBNL-UHFFFAOYSA-N
XLogP16.93
TPSA79.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.36
LogP ≤ 516.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[[4-(2-methylbutoxy)phenyl]-[[4-(2-methylbutoxy)phenyl]-[4-(5-nonylpyrimidin-2-yl)phenyl]methoxy]methyl]phenyl]-5-nonylpyrimidine with MolForge

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Related Compounds

2-methylbutyl 4-[[4-(5-decylpyrimidin-2-yl)phenyl]-[[4-(5-decylpyrimidin-2-yl)phenyl]-[4-(2-methylbutoxycarbonyl)phenyl]methoxy]methyl]benzoate
CID 57133961
2-methylbutyl 4-[[4-(5-heptylpyrimidin-2-yl)phenyl]-[[4-(5-heptylpyrimidin-2-yl)phenyl]-[4-(2-methylbutoxycarbonyl)phenyl]methoxy]methyl]benzoate;2-methylbutyl 4-[[4-(5-hexylpyrimidin-2-yl)phenyl]-[[4-(5-hexylpyrimidin-2-yl)phenyl]-[4-(2-methylbutoxycarbonyl)phenyl]methoxy]methyl]benzoate
CID 88660622
5-heptyl-2-[4-(4-methylhexoxy)phenyl]pyrimidine
CID 14178076
2-[4-[4-[(2S)-2-methylbutoxy]butoxy]phenyl]-5-octylpyrimidine
CID 18611646
5-dodecyl-2-[4-[(6S)-6-methyloctoxy]phenyl]pyrimidine
CID 18611632
2-[4-[(6S)-6-methyloctoxy]phenyl]-5-tetradecylpyrimidine
CID 18611661
2-[4-(2-chloro-3-methylpentoxy)phenyl]-5-octylpyrimidine
CID 70404361
5-decyl-2-[4-[(2S,6S)-2-fluoro-6-methyloctoxy]phenyl]pyrimidine
CID 15476090
5-heptyl-2-[4-(2-methylbutoxy)phenyl]pyridine
CID 67813109
5-dodecyl-2-[4-(2-fluoro-4-methylnonoxy)phenyl]pyrimidine
CID 18697378
5-octyl-2-[4-(2-propoxypropoxy)phenyl]pyrimidine
CID 18997731
2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane
CID 159870433

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(2-methylbutoxy)phenyl]-[[4-(2-methylbutoxy)phenyl]-[4-(5-nonylpyrimidin-2-yl)phenyl]methoxy]methyl]phenyl]-5-nonylpyrimidine?
The IUPAC name of 2-[4-[[4-(2-methylbutoxy)phenyl]-[[4-(2-methylbutoxy)phenyl]-[4-(5-nonylpyrimidin-2-yl)phenyl]methoxy]methyl]phenyl]-5-nonylpyrimidine (CID 88523237) is 2-[4-[[4-(2-methylbutoxy)phenyl]-[[4-(2-methylbutoxy)phenyl]-[4-(5-nonylpyrimidin-2-yl)phenyl]methoxy]methyl]phenyl]-5-nonylpyrimidine.
What is the SMILES notation for 2-[4-[[4-(2-methylbutoxy)phenyl]-[[4-(2-methylbutoxy)phenyl]-[4-(5-nonylpyrimidin-2-yl)phenyl]methoxy]methyl]phenyl]-5-nonylpyrimidine?
The canonical SMILES for 2-[4-[[4-(2-methylbutoxy)phenyl]-[[4-(2-methylbutoxy)phenyl]-[4-(5-nonylpyrimidin-2-yl)phenyl]methoxy]methyl]phenyl]-5-nonylpyrimidine is CCCCCCCCCc1cnc(-c2ccc(C(OC(c3ccc(OCC(C)CC)cc3)c3ccc(-c4ncc(CCCCCCCCC)cn4)cc3)c3ccc(OCC(C)CC)cc3)cc2)nc1.
What is the InChIKey of 2-[4-[[4-(2-methylbutoxy)phenyl]-[[4-(2-methylbutoxy)phenyl]-[4-(5-nonylpyrimidin-2-yl)phenyl]methoxy]methyl]phenyl]-5-nonylpyrimidine?
The InChIKey is SAZKGEINFHTBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H82N4O3/c1-7-11-13-15-17-19-21-23-49-41-63-61(64-42-49)55-29-25-51(26-30-55)59(53-33-37-57(38-34-53)67-45-47(5)9-3)69-60(54-35-39-58(40-36-54)68-46-48(6)10-4)52-27-31-56(32-28-52)62-65-43-50(44-66-62)24-22-20-18-16-14-12-8-2/h25-44,47-48,59-60H,7-24,45-46H2,1-6H3.
What are the key properties of 2-[4-[[4-(2-methylbutoxy)phenyl]-[[4-(2-methylbutoxy)phenyl]-[4-(5-nonylpyrimidin-2-yl)phenyl]methoxy]methyl]phenyl]-5-nonylpyrimidine?
2-[4-[[4-(2-methylbutoxy)phenyl]-[[4-(2-methylbutoxy)phenyl]-[4-(5-nonylpyrimidin-2-yl)phenyl]methoxy]methyl]phenyl]-5-nonylpyrimidine has a molecular weight of 931.36 g/mol, XLogP of 16.93, 32 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(2-methylbutoxy)phenyl]-[[4-(2-methylbutoxy)phenyl]-[4-(5-nonylpyrimidin-2-yl)phenyl]methoxy]methyl]phenyl]-5-nonylpyrimidine is sourced from PubChem (CID 88523237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).