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

C46H39N5O — CID 139429796

IUPAC2-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)phenol
SMILESCc1ccc(-c2ccc(-c3ccccc3-c3cc(CCc4ccc(-n5cccn5)cc4)cc(CCc4ccc(-n5cccn5)cc4)c3)c(O)c2)nc1
InChIInChI=1S/C46H39N5O/c1-33-8-23-45(47-32-33)38-17-22-44(46(52)31-38)43-7-3-2-6-42(43)39-29-36(11-9-34-13-18-40(19-14-34)50-26-4-24-48-50)28-37(30-39)12-10-35-15-20-41(21-16-35)51-27-5-25-49-51/h2-8,13-32,52H,9-12H2,1H3
InChIKeyRUBUIKBYXQSJBC-UHFFFAOYSA-N
MW677.85 g/mol
LogP10.04
Rot. Bonds11

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

2-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)phenol (PubChem CID 139429796) has the molecular formula C46H39N5O and a molecular weight of 677.85 g/mol. Its IUPAC name is 2-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)phenol.

Molecular Properties

Compound Name2-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)phenol
PubChem CID139429796
Molecular FormulaC46H39N5O
Molecular Weight677.85 g/mol
Exact Mass677.32
IUPAC Name2-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)phenol
SMILESCc1ccc(-c2ccc(-c3ccccc3-c3cc(CCc4ccc(-n5cccn5)cc4)cc(CCc4ccc(-n5cccn5)cc4)c3)c(O)c2)nc1
InChIInChI=1S/C46H39N5O/c1-33-8-23-45(47-32-33)38-17-22-44(46(52)31-38)43-7-3-2-6-42(43)39-29-36(11-9-34-13-18-40(19-14-34)50-26-4-24-48-50)28-37(30-39)12-10-35-15-20-41(21-16-35)51-27-5-25-49-51/h2-8,13-32,52H,9-12H2,1H3
InChIKeyRUBUIKBYXQSJBC-UHFFFAOYSA-N
XLogP10.04
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.85
LogP ≤ 510.04
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)ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)phenol?
The IUPAC name of 2-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)phenol (CID 139429796) is 2-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)phenol.
What is the SMILES notation for 2-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)phenol?
The canonical SMILES for 2-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)phenol is Cc1ccc(-c2ccc(-c3ccccc3-c3cc(CCc4ccc(-n5cccn5)cc4)cc(CCc4ccc(-n5cccn5)cc4)c3)c(O)c2)nc1.
What is the InChIKey of 2-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)phenol?
The InChIKey is RUBUIKBYXQSJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H39N5O/c1-33-8-23-45(47-32-33)38-17-22-44(46(52)31-38)43-7-3-2-6-42(43)39-29-36(11-9-34-13-18-40(19-14-34)50-26-4-24-48-50)28-37(30-39)12-10-35-15-20-41(21-16-35)51-27-5-25-49-51/h2-8,13-32,52H,9-12H2,1H3.
What are the key properties of 2-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)phenol?
2-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)phenol has a molecular weight of 677.85 g/mol, XLogP of 10.04, 11 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)ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)phenol is sourced from PubChem (CID 139429796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).