2-[4-[2-[3,5-bis[(4-pyridin-2-ylphenoxy)methyl]phenyl]phenyl]-3-(3-pyridin-2-ylphenoxy)phenyl]pyrimidine

C57H41N5O3 — CID 156674141

IUPAC2-[4-[2-[3,5-bis[(4-pyridin-2-ylphenoxy)methyl]phenyl]phenyl]-3-(3-pyridin-2-ylphenoxy)phenyl]pyrimidine
SMILESc1ccc(-c2ccc(OCc3cc(COc4ccc(-c5ccccn5)cc4)cc(-c4ccccc4-c4ccc(-c5ncccn5)cc4Oc4cccc(-c5ccccn5)c4)c3)cc2)nc1
InChIInChI=1S/C57H41N5O3/c1-2-14-51(52-27-22-45(57-61-31-10-32-62-57)37-56(52)65-49-12-9-11-44(36-49)55-17-5-8-30-60-55)50(13-1)46-34-40(38-63-47-23-18-42(19-24-47)53-15-3-6-28-58-53)33-41(35-46)39-64-48-25-20-43(21-26-48)54-16-4-7-29-59-54/h1-37H,38-39H2
InChIKeyLNFURBBYKCEZDR-UHFFFAOYSA-N
MW843.99 g/mol
LogP13.61
Rot. Bonds14

About 2-[4-[2-[3,5-bis[(4-pyridin-2-ylphenoxy)methyl]phenyl]phenyl]-3-(3-pyridin-2-ylphenoxy)phenyl]pyrimidine

2-[4-[2-[3,5-bis[(4-pyridin-2-ylphenoxy)methyl]phenyl]phenyl]-3-(3-pyridin-2-ylphenoxy)phenyl]pyrimidine (PubChem CID 156674141) has the molecular formula C57H41N5O3 and a molecular weight of 843.99 g/mol. Its IUPAC name is 2-[4-[2-[3,5-bis[(4-pyridin-2-ylphenoxy)methyl]phenyl]phenyl]-3-(3-pyridin-2-ylphenoxy)phenyl]pyrimidine.

Molecular Properties

Compound Name2-[4-[2-[3,5-bis[(4-pyridin-2-ylphenoxy)methyl]phenyl]phenyl]-3-(3-pyridin-2-ylphenoxy)phenyl]pyrimidine
PubChem CID156674141
Molecular FormulaC57H41N5O3
Molecular Weight843.99 g/mol
Exact Mass843.32
IUPAC Name2-[4-[2-[3,5-bis[(4-pyridin-2-ylphenoxy)methyl]phenyl]phenyl]-3-(3-pyridin-2-ylphenoxy)phenyl]pyrimidine
SMILESc1ccc(-c2ccc(OCc3cc(COc4ccc(-c5ccccn5)cc4)cc(-c4ccccc4-c4ccc(-c5ncccn5)cc4Oc4cccc(-c5ccccn5)c4)c3)cc2)nc1
InChIInChI=1S/C57H41N5O3/c1-2-14-51(52-27-22-45(57-61-31-10-32-62-57)37-56(52)65-49-12-9-11-44(36-49)55-17-5-8-30-60-55)50(13-1)46-34-40(38-63-47-23-18-42(19-24-47)53-15-3-6-28-58-53)33-41(35-46)39-64-48-25-20-43(21-26-48)54-16-4-7-29-59-54/h1-37H,38-39H2
InChIKeyLNFURBBYKCEZDR-UHFFFAOYSA-N
XLogP13.61
TPSA92.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.99
LogP ≤ 513.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3,5-bis[(4-pyridin-2-ylphenoxy)methyl]phenyl]phenyl]-3-(3-pyridin-2-ylphenoxy)phenyl]pyrimidine?
The IUPAC name of 2-[4-[2-[3,5-bis[(4-pyridin-2-ylphenoxy)methyl]phenyl]phenyl]-3-(3-pyridin-2-ylphenoxy)phenyl]pyrimidine (CID 156674141) is 2-[4-[2-[3,5-bis[(4-pyridin-2-ylphenoxy)methyl]phenyl]phenyl]-3-(3-pyridin-2-ylphenoxy)phenyl]pyrimidine.
What is the SMILES notation for 2-[4-[2-[3,5-bis[(4-pyridin-2-ylphenoxy)methyl]phenyl]phenyl]-3-(3-pyridin-2-ylphenoxy)phenyl]pyrimidine?
The canonical SMILES for 2-[4-[2-[3,5-bis[(4-pyridin-2-ylphenoxy)methyl]phenyl]phenyl]-3-(3-pyridin-2-ylphenoxy)phenyl]pyrimidine is c1ccc(-c2ccc(OCc3cc(COc4ccc(-c5ccccn5)cc4)cc(-c4ccccc4-c4ccc(-c5ncccn5)cc4Oc4cccc(-c5ccccn5)c4)c3)cc2)nc1.
What is the InChIKey of 2-[4-[2-[3,5-bis[(4-pyridin-2-ylphenoxy)methyl]phenyl]phenyl]-3-(3-pyridin-2-ylphenoxy)phenyl]pyrimidine?
The InChIKey is LNFURBBYKCEZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H41N5O3/c1-2-14-51(52-27-22-45(57-61-31-10-32-62-57)37-56(52)65-49-12-9-11-44(36-49)55-17-5-8-30-60-55)50(13-1)46-34-40(38-63-47-23-18-42(19-24-47)53-15-3-6-28-58-53)33-41(35-46)39-64-48-25-20-43(21-26-48)54-16-4-7-29-59-54/h1-37H,38-39H2.
What are the key properties of 2-[4-[2-[3,5-bis[(4-pyridin-2-ylphenoxy)methyl]phenyl]phenyl]-3-(3-pyridin-2-ylphenoxy)phenyl]pyrimidine?
2-[4-[2-[3,5-bis[(4-pyridin-2-ylphenoxy)methyl]phenyl]phenyl]-3-(3-pyridin-2-ylphenoxy)phenyl]pyrimidine has a molecular weight of 843.99 g/mol, XLogP of 13.61, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3,5-bis[(4-pyridin-2-ylphenoxy)methyl]phenyl]phenyl]-3-(3-pyridin-2-ylphenoxy)phenyl]pyrimidine is sourced from PubChem (CID 156674141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).