2-[4-[2-[3-[2-(1H-pyrazol-4-yl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyridine

C49H34N4 — CID 139298805

IUPAC2-[4-[2-[3-[2-(1H-pyrazol-4-yl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyridine
SMILESc1ccc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4)cc(-c4ccccc4-c4cn[nH]c4)c3)cc2)nc1
InChIInChI=1S/C49H34N4/c1-3-13-44(42(11-1)34-19-23-36(24-20-34)48-17-7-9-27-50-48)38-29-39(31-40(30-38)46-15-5-6-16-47(46)41-32-52-53-33-41)45-14-4-2-12-43(45)35-21-25-37(26-22-35)49-18-8-10-28-51-49/h1-33H,(H,52,53)
InChIKeyZQHLVFZZIVXSHL-UHFFFAOYSA-N
MW678.84 g/mol
LogP12.54
Rot. Bonds8

About 2-[4-[2-[3-[2-(1H-pyrazol-4-yl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyridine

2-[4-[2-[3-[2-(1H-pyrazol-4-yl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyridine (PubChem CID 139298805) has the molecular formula C49H34N4 and a molecular weight of 678.84 g/mol. Its IUPAC name is 2-[4-[2-[3-[2-(1H-pyrazol-4-yl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyridine.

Molecular Properties

Compound Name2-[4-[2-[3-[2-(1H-pyrazol-4-yl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyridine
PubChem CID139298805
Molecular FormulaC49H34N4
Molecular Weight678.84 g/mol
Exact Mass678.28
IUPAC Name2-[4-[2-[3-[2-(1H-pyrazol-4-yl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyridine
SMILESc1ccc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4)cc(-c4ccccc4-c4cn[nH]c4)c3)cc2)nc1
InChIInChI=1S/C49H34N4/c1-3-13-44(42(11-1)34-19-23-36(24-20-34)48-17-7-9-27-50-48)38-29-39(31-40(30-38)46-15-5-6-16-47(46)41-32-52-53-33-41)45-14-4-2-12-43(45)35-21-25-37(26-22-35)49-18-8-10-28-51-49/h1-33H,(H,52,53)
InChIKeyZQHLVFZZIVXSHL-UHFFFAOYSA-N
XLogP12.54
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.84
LogP ≤ 512.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-[2-(1H-pyrazol-4-yl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyridine?
The IUPAC name of 2-[4-[2-[3-[2-(1H-pyrazol-4-yl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyridine (CID 139298805) is 2-[4-[2-[3-[2-(1H-pyrazol-4-yl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyridine.
What is the SMILES notation for 2-[4-[2-[3-[2-(1H-pyrazol-4-yl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyridine?
The canonical SMILES for 2-[4-[2-[3-[2-(1H-pyrazol-4-yl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyridine is c1ccc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4)cc(-c4ccccc4-c4cn[nH]c4)c3)cc2)nc1.
What is the InChIKey of 2-[4-[2-[3-[2-(1H-pyrazol-4-yl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyridine?
The InChIKey is ZQHLVFZZIVXSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N4/c1-3-13-44(42(11-1)34-19-23-36(24-20-34)48-17-7-9-27-50-48)38-29-39(31-40(30-38)46-15-5-6-16-47(46)41-32-52-53-33-41)45-14-4-2-12-43(45)35-21-25-37(26-22-35)49-18-8-10-28-51-49/h1-33H,(H,52,53).
What are the key properties of 2-[4-[2-[3-[2-(1H-pyrazol-4-yl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyridine?
2-[4-[2-[3-[2-(1H-pyrazol-4-yl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyridine has a molecular weight of 678.84 g/mol, XLogP of 12.54, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-[2-(1H-pyrazol-4-yl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyridine is sourced from PubChem (CID 139298805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).