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

C55H38N4 — CID 139298788

IUPAC2-[4-[2-[3-[4-phenyl-2-(1H-pyrazol-4-yl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyridine
SMILESc1ccc(-c2ccc(-c3cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4)cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4)c3)c(-c3cn[nH]c3)c2)cc1
InChIInChI=1S/C55H38N4/c1-2-12-38(13-3-1)43-28-29-52(53(35-43)47-36-58-59-37-47)46-33-44(50-16-6-4-14-48(50)39-20-24-41(25-21-39)54-18-8-10-30-56-54)32-45(34-46)51-17-7-5-15-49(51)40-22-26-42(27-23-40)55-19-9-11-31-57-55/h1-37H,(H,58,59)
InChIKeyHQVAOUOFMZSIPN-UHFFFAOYSA-N
MW754.94 g/mol
LogP14.20
Rot. Bonds9

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

2-[4-[2-[3-[4-phenyl-2-(1H-pyrazol-4-yl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyridine (PubChem CID 139298788) has the molecular formula C55H38N4 and a molecular weight of 754.94 g/mol. Its IUPAC name is 2-[4-[2-[3-[4-phenyl-2-(1H-pyrazol-4-yl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyridine.

Molecular Properties

Compound Name2-[4-[2-[3-[4-phenyl-2-(1H-pyrazol-4-yl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyridine
PubChem CID139298788
Molecular FormulaC55H38N4
Molecular Weight754.94 g/mol
Exact Mass754.31
IUPAC Name2-[4-[2-[3-[4-phenyl-2-(1H-pyrazol-4-yl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyridine
SMILESc1ccc(-c2ccc(-c3cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4)cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4)c3)c(-c3cn[nH]c3)c2)cc1
InChIInChI=1S/C55H38N4/c1-2-12-38(13-3-1)43-28-29-52(53(35-43)47-36-58-59-37-47)46-33-44(50-16-6-4-14-48(50)39-20-24-41(25-21-39)54-18-8-10-30-56-54)32-45(34-46)51-17-7-5-15-49(51)40-22-26-42(27-23-40)55-19-9-11-31-57-55/h1-37H,(H,58,59)
InChIKeyHQVAOUOFMZSIPN-UHFFFAOYSA-N
XLogP14.20
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.94
LogP ≤ 514.20
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-[4-phenyl-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-[4-phenyl-2-(1H-pyrazol-4-yl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyridine (CID 139298788) is 2-[4-[2-[3-[4-phenyl-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-[4-phenyl-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-[4-phenyl-2-(1H-pyrazol-4-yl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyridine is c1ccc(-c2ccc(-c3cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4)cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4)c3)c(-c3cn[nH]c3)c2)cc1.
What is the InChIKey of 2-[4-[2-[3-[4-phenyl-2-(1H-pyrazol-4-yl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyridine?
The InChIKey is HQVAOUOFMZSIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38N4/c1-2-12-38(13-3-1)43-28-29-52(53(35-43)47-36-58-59-37-47)46-33-44(50-16-6-4-14-48(50)39-20-24-41(25-21-39)54-18-8-10-30-56-54)32-45(34-46)51-17-7-5-15-49(51)40-22-26-42(27-23-40)55-19-9-11-31-57-55/h1-37H,(H,58,59).
What are the key properties of 2-[4-[2-[3-[4-phenyl-2-(1H-pyrazol-4-yl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyridine?
2-[4-[2-[3-[4-phenyl-2-(1H-pyrazol-4-yl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyridine has a molecular weight of 754.94 g/mol, XLogP of 14.20, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-[4-phenyl-2-(1H-pyrazol-4-yl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyridine is sourced from PubChem (CID 139298788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).