2,5-bis[3,5-bis(2-pyrimidin-2-ylphenyl)phenyl]pyrazine

C56H36N10 — CID 59133463

IUPAC2,5-bis[3,5-bis(2-pyrimidin-2-ylphenyl)phenyl]pyrazine
SMILESc1cnc(-c2ccccc2-c2cc(-c3cnc(-c4cc(-c5ccccc5-c5ncccn5)cc(-c5ccccc5-c5ncccn5)c4)cn3)cc(-c3ccccc3-c3ncccn3)c2)nc1
InChIInChI=1S/C56H36N10/c1-5-17-47(53-57-21-9-22-58-53)43(13-1)37-29-38(44-14-2-6-18-48(44)54-59-23-10-24-60-54)32-41(31-37)51-35-66-52(36-65-51)42-33-39(45-15-3-7-19-49(45)55-61-25-11-26-62-55)30-40(34-42)46-16-4-8-20-50(46)56-63-27-12-28-64-56/h1-36H
InChIKeyPYWHBEDJHXOKAM-UHFFFAOYSA-N
MW848.97 g/mol
LogP12.31
Rot. Bonds10

About 2,5-bis[3,5-bis(2-pyrimidin-2-ylphenyl)phenyl]pyrazine

2,5-bis[3,5-bis(2-pyrimidin-2-ylphenyl)phenyl]pyrazine (PubChem CID 59133463) has the molecular formula C56H36N10 and a molecular weight of 848.97 g/mol. Its IUPAC name is 2,5-bis[3,5-bis(2-pyrimidin-2-ylphenyl)phenyl]pyrazine.

Molecular Properties

Compound Name2,5-bis[3,5-bis(2-pyrimidin-2-ylphenyl)phenyl]pyrazine
PubChem CID59133463
Molecular FormulaC56H36N10
Molecular Weight848.97 g/mol
Exact Mass848.31
IUPAC Name2,5-bis[3,5-bis(2-pyrimidin-2-ylphenyl)phenyl]pyrazine
SMILESc1cnc(-c2ccccc2-c2cc(-c3cnc(-c4cc(-c5ccccc5-c5ncccn5)cc(-c5ccccc5-c5ncccn5)c4)cn3)cc(-c3ccccc3-c3ncccn3)c2)nc1
InChIInChI=1S/C56H36N10/c1-5-17-47(53-57-21-9-22-58-53)43(13-1)37-29-38(44-14-2-6-18-48(44)54-59-23-10-24-60-54)32-41(31-37)51-35-66-52(36-65-51)42-33-39(45-15-3-7-19-49(45)55-61-25-11-26-62-55)30-40(34-42)46-16-4-8-20-50(46)56-63-27-12-28-64-56/h1-36H
InChIKeyPYWHBEDJHXOKAM-UHFFFAOYSA-N
XLogP12.31
TPSA128.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.97
LogP ≤ 512.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[3,5-bis(2-pyrimidin-2-ylphenyl)phenyl]pyrazine?
The IUPAC name of 2,5-bis[3,5-bis(2-pyrimidin-2-ylphenyl)phenyl]pyrazine (CID 59133463) is 2,5-bis[3,5-bis(2-pyrimidin-2-ylphenyl)phenyl]pyrazine.
What is the SMILES notation for 2,5-bis[3,5-bis(2-pyrimidin-2-ylphenyl)phenyl]pyrazine?
The canonical SMILES for 2,5-bis[3,5-bis(2-pyrimidin-2-ylphenyl)phenyl]pyrazine is c1cnc(-c2ccccc2-c2cc(-c3cnc(-c4cc(-c5ccccc5-c5ncccn5)cc(-c5ccccc5-c5ncccn5)c4)cn3)cc(-c3ccccc3-c3ncccn3)c2)nc1.
What is the InChIKey of 2,5-bis[3,5-bis(2-pyrimidin-2-ylphenyl)phenyl]pyrazine?
The InChIKey is PYWHBEDJHXOKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N10/c1-5-17-47(53-57-21-9-22-58-53)43(13-1)37-29-38(44-14-2-6-18-48(44)54-59-23-10-24-60-54)32-41(31-37)51-35-66-52(36-65-51)42-33-39(45-15-3-7-19-49(45)55-61-25-11-26-62-55)30-40(34-42)46-16-4-8-20-50(46)56-63-27-12-28-64-56/h1-36H.
What are the key properties of 2,5-bis[3,5-bis(2-pyrimidin-2-ylphenyl)phenyl]pyrazine?
2,5-bis[3,5-bis(2-pyrimidin-2-ylphenyl)phenyl]pyrazine has a molecular weight of 848.97 g/mol, XLogP of 12.31, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[3,5-bis(2-pyrimidin-2-ylphenyl)phenyl]pyrazine is sourced from PubChem (CID 59133463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).