2-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)phenol

C54H39N5O — CID 158882279

IUPAC2-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)phenol
SMILESCc1ccc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-n5cccn5)cc4)cc(-c4ccccc4-c4ccc(-n5cccn5)cc4)c3)c(O)c2)nc1
InChIInChI=1S/C54H39N5O/c1-37-16-27-53(55-36-37)40-21-26-52(54(60)35-40)51-15-7-6-14-50(51)43-33-41(48-12-4-2-10-46(48)38-17-22-44(23-18-38)58-30-8-28-56-58)32-42(34-43)49-13-5-3-11-47(49)39-19-24-45(25-20-39)59-31-9-29-57-59/h2-36,60H,1H3
InChIKeyJDEDQWKKDPFODL-UHFFFAOYSA-N
MW773.94 g/mol
LogP13.14
Rot. Bonds9

About 2-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)phenol

2-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)phenol (PubChem CID 158882279) has the molecular formula C54H39N5O and a molecular weight of 773.94 g/mol. Its IUPAC name is 2-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)phenol.

Molecular Properties

Compound Name2-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)phenol
PubChem CID158882279
Molecular FormulaC54H39N5O
Molecular Weight773.94 g/mol
Exact Mass773.32
IUPAC Name2-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)phenol
SMILESCc1ccc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-n5cccn5)cc4)cc(-c4ccccc4-c4ccc(-n5cccn5)cc4)c3)c(O)c2)nc1
InChIInChI=1S/C54H39N5O/c1-37-16-27-53(55-36-37)40-21-26-52(54(60)35-40)51-15-7-6-14-50(51)43-33-41(48-12-4-2-10-46(48)38-17-22-44(23-18-38)58-30-8-28-56-58)32-42(34-43)49-13-5-3-11-47(49)39-19-24-45(25-20-39)59-31-9-29-57-59/h2-36,60H,1H3
InChIKeyJDEDQWKKDPFODL-UHFFFAOYSA-N
XLogP13.14
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.94
LogP ≤ 513.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)phenol?
The IUPAC name of 2-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)phenol (CID 158882279) is 2-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)phenol.
What is the SMILES notation for 2-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)phenol?
The canonical SMILES for 2-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)phenol is Cc1ccc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-n5cccn5)cc4)cc(-c4ccccc4-c4ccc(-n5cccn5)cc4)c3)c(O)c2)nc1.
What is the InChIKey of 2-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)phenol?
The InChIKey is JDEDQWKKDPFODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39N5O/c1-37-16-27-53(55-36-37)40-21-26-52(54(60)35-40)51-15-7-6-14-50(51)43-33-41(48-12-4-2-10-46(48)38-17-22-44(23-18-38)58-30-8-28-56-58)32-42(34-43)49-13-5-3-11-47(49)39-19-24-45(25-20-39)59-31-9-29-57-59/h2-36,60H,1H3.
What are the key properties of 2-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)phenol?
2-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)phenol has a molecular weight of 773.94 g/mol, XLogP of 13.14, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)phenol is sourced from PubChem (CID 158882279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).